smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000001155004 132239545 /nfs/dbraw/zinc/23/95/45/132239545.db2.gz CLZUNKWEZPFZNZ-GXDHUFHOSA-N 0 0 400.529 2.824 50 10 HFCARN Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3\SC(=S)NC3=O)c(=O)n2c1 ZINC000005815211 132308199 /nfs/dbraw/zinc/30/81/99/132308199.db2.gz BUROONYXFHUHOP-ZROIWOOFSA-N 0 0 400.529 2.728 50 10 HFCARN COCCNC(=O)/C(=C\c1ccc(N2CCOCC2)cc1)c1nc2ccccc2[nH]1 ZINC000006314232 132310345 /nfs/dbraw/zinc/31/03/45/132310345.db2.gz XWUKPMAYENEAPT-MNDPQUGUSA-N 0 0 406.486 2.703 50 10 HFCARN CCC1CCC2(CC1)NC(=O)N(CN(C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000012609045 132365206 /nfs/dbraw/zinc/36/52/06/132365206.db2.gz KRUQJJASZZOWGF-UHFFFAOYSA-N 0 0 414.550 2.803 50 10 HFCARN Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000012796902 132367389 /nfs/dbraw/zinc/36/73/89/132367389.db2.gz CLZUNKWEZPFZNZ-UVTDQMKNSA-N 0 0 400.529 2.824 50 10 HFCARN COc1ccc(N2CCN(c3ccc(N4C(=O)C[C@@H](C)C4=O)cc3[N+](=O)[O-])CC2)cc1 ZINC000013524131 132456170 /nfs/dbraw/zinc/45/61/70/132456170.db2.gz XILGOXOZVDSEKQ-OAHLLOKOSA-N 0 0 424.457 2.829 50 10 HFCARN COc1ccc2c(c1)CCCN2CC(=O)NC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000012632727 536969899 /nfs/dbraw/zinc/96/98/99/536969899.db2.gz UBWJLSIFZOSZCK-UHFFFAOYSA-N 0 0 411.458 2.957 50 10 HFCARN Cc1oc2c(c1C(=O)N1CCN(c3ccccn3)CC1)C(=O)c1ccccc1C2=O ZINC000000937970 557120821 /nfs/dbraw/zinc/12/08/21/557120821.db2.gz HWQCLBVFGAFSFH-UHFFFAOYSA-N 0 0 401.422 2.721 50 10 HFCARN COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2C)c1C ZINC000001175466 557227200 /nfs/dbraw/zinc/22/72/00/557227200.db2.gz JMJLSOLRIPEODW-UHFFFAOYSA-N 0 0 409.442 2.623 50 10 HFCARN CCOC(=O)[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)C1 ZINC000002256171 557331904 /nfs/dbraw/zinc/33/19/04/557331904.db2.gz SXQBEJSRJACLTG-RQNDZEIBSA-N 0 0 404.488 2.949 50 10 HFCARN O=C1N=C(N2CCOCC2)S/C1=C1/c2ccccc2N(Cc2ccccc2)C1=O ZINC000002282053 557334146 /nfs/dbraw/zinc/33/41/46/557334146.db2.gz ORBUEOBNKAMKQW-HNENSFHCSA-N 0 0 405.479 2.906 50 10 HFCARN COc1ccc(N2CCN(Cc3nc(C(=O)NCc4ccccc4)co3)CC2)cc1 ZINC000034684278 557387165 /nfs/dbraw/zinc/38/71/65/557387165.db2.gz JETAFJTYHCYCEA-UHFFFAOYSA-N 0 0 406.486 2.935 50 10 HFCARN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000004687993 557581380 /nfs/dbraw/zinc/58/13/80/557581380.db2.gz MHPGUCGIUPJYQJ-YXHQGMJNSA-N 0 0 420.487 2.902 50 10 HFCARN COc1ccc(-c2c3c(cn2-c2cc(C)c(C)cc2N)n(C)c(=O)n(C)c3=O)cc1 ZINC000004978311 557619811 /nfs/dbraw/zinc/61/98/11/557619811.db2.gz IJYPQGBCVWTDSW-UHFFFAOYSA-N 0 0 404.470 2.903 50 10 HFCARN CCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022733439 557807364 /nfs/dbraw/zinc/80/73/64/557807364.db2.gz QPYZUYSFOYRANU-QHCPKHFHSA-N 0 0 409.530 2.881 50 10 HFCARN O=C1C(=CNCCc2c[nH]cn2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000020428862 558362639 /nfs/dbraw/zinc/36/26/39/558362639.db2.gz PVPOJBCAGAVTPB-UHFFFAOYSA-N 0 0 413.522 2.882 50 10 HFCARN Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)n1 ZINC000004369537 558462312 /nfs/dbraw/zinc/46/23/12/558462312.db2.gz WZQGEDPQJZCFFA-UHFFFAOYSA-N 0 0 405.435 2.585 50 10 HFCARN COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)c1 ZINC000013713418 558577389 /nfs/dbraw/zinc/57/73/89/558577389.db2.gz GFAQEWLGZRPEMR-YBEGLDIGSA-N 0 0 416.480 2.956 50 10 HFCARN CC(C)[C@H](NC(=O)c1cccs1)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000024207007 558592128 /nfs/dbraw/zinc/59/21/28/558592128.db2.gz UWGPCAQEVYKVFU-FQEVSTJZSA-N 0 0 415.559 2.998 50 10 HFCARN CCOc1cc(/C=C2\SC(N3CCOCC3)=NC2=O)cc(Br)c1O ZINC000033332454 558767191 /nfs/dbraw/zinc/76/71/91/558767191.db2.gz ULIUQPJDDJQATC-LCYFTJDESA-N 0 0 413.293 2.856 50 10 HFCARN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)cc1 ZINC000034736976 558783567 /nfs/dbraw/zinc/78/35/67/558783567.db2.gz NZQINWSIZKNAIO-CXUHLZMHSA-N 0 0 416.480 2.956 50 10 HFCARN COC(=O)c1cc(C)sc1NC(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000035800857 558795162 /nfs/dbraw/zinc/79/51/62/558795162.db2.gz HXFJSPSFOFFKCO-UHFFFAOYSA-N 0 0 403.504 2.612 50 10 HFCARN COc1ccc(N2CCOCC2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000016579497 558796294 /nfs/dbraw/zinc/79/62/94/558796294.db2.gz KZDIWJUZVWOKMW-UHFFFAOYSA-N 0 0 402.447 2.810 50 10 HFCARN O=C(NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000016669681 558798632 /nfs/dbraw/zinc/79/86/32/558798632.db2.gz MVHYQLOCWPWQGJ-ZROIWOOFSA-N 0 0 401.425 2.847 50 10 HFCARN CCCCCCN1C(=O)C(=CNc2ccccc2N2CCOCC2)C(=O)NC1=S ZINC000016955801 558810017 /nfs/dbraw/zinc/81/00/17/558810017.db2.gz ZGNXAKPEOWTHEV-FOCLMDBBSA-N 0 0 416.547 2.643 50 10 HFCARN CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1 ZINC000013810357 558884380 /nfs/dbraw/zinc/88/43/80/558884380.db2.gz GGTSRJJDPBAFFD-OQKWZONESA-N 0 0 417.513 2.927 50 10 HFCARN CN1CCN(C(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1 ZINC000019618527 558946932 /nfs/dbraw/zinc/94/69/32/558946932.db2.gz ZEGIJHAYNYJTLA-QINSGFPZSA-N 0 0 409.964 2.705 50 10 HFCARN CN(C)c1ccc(CNC(=O)Cn2nc(C(=O)N3CCCC3)c3ccccc32)cc1 ZINC000033275240 559034777 /nfs/dbraw/zinc/03/47/77/559034777.db2.gz LCHZSQPHPXSUMJ-UHFFFAOYSA-N 0 0 405.502 2.655 50 10 HFCARN COCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C(C)C)C1=O ZINC000033436550 559192667 /nfs/dbraw/zinc/19/26/67/559192667.db2.gz GWNLHWNVDDBTNC-SDNWHVSQSA-N 0 0 418.544 2.753 50 10 HFCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NC[C@@H]1CCCO1 ZINC000004999652 559226235 /nfs/dbraw/zinc/22/62/35/559226235.db2.gz IUCGFQPQSLRQSM-CYUIRQCWSA-N 0 0 414.487 2.605 50 10 HFCARN CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O ZINC000033721093 559236943 /nfs/dbraw/zinc/23/69/43/559236943.db2.gz JRYRRGMFSSEWJD-IZHWHUGBSA-N 0 0 424.449 2.996 50 10 HFCARN O=C(CN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NCCc1c[nH]cn1 ZINC000005208420 560538681 /nfs/dbraw/zinc/53/86/81/560538681.db2.gz KSAUSRSBCYFSPD-AUWJEWJLSA-N 0 0 406.920 2.623 50 10 HFCARN CCOC(=O)c1c(NC(=O)C[C@H]([NH2+]Cc2ccco2)C(=O)[O-])sc2c1CCCC2 ZINC000005258918 560551098 /nfs/dbraw/zinc/55/10/98/560551098.db2.gz WGSKBUNWNVICJA-AWEZNQCLSA-N 0 0 420.487 2.968 50 10 HFCARN O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)N1CCCC[C@H]1CCO ZINC000005345565 560569924 /nfs/dbraw/zinc/56/99/24/560569924.db2.gz QDLMRDQREGIDLX-HNDQUVLASA-N 0 0 408.520 2.790 50 10 HFCARN O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)NCCc1ccc(O)cc1 ZINC000005345769 560570032 /nfs/dbraw/zinc/57/00/32/560570032.db2.gz OCTWNFNIGWMQKU-VBKFSLOCSA-N 0 0 402.497 2.935 50 10 HFCARN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)c1 ZINC000005489597 560597872 /nfs/dbraw/zinc/59/78/72/560597872.db2.gz ORLYOXCYQPJNOG-GHRIWEEISA-N 0 0 413.499 2.903 50 10 HFCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3c(C)[nH]c4ccc(C)cc34)C(=N)N21 ZINC000020206746 568594222 /nfs/dbraw/zinc/59/42/22/568594222.db2.gz GPCWTFPZMNXBEN-SBPWCSLQSA-N 0 0 415.500 2.796 50 10 HFCARN Cc1cc(C(=O)COC(=O)c2cc[n+]([O-])cc2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000002642877 568794025 /nfs/dbraw/zinc/79/40/25/568794025.db2.gz MRKFHQLPSRGDEP-UHFFFAOYSA-N 0 0 408.410 2.538 50 10 HFCARN C[C@H]1CCCN(C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)C1 ZINC000012536128 568845478 /nfs/dbraw/zinc/84/54/78/568845478.db2.gz UOOOUAOFUYLQGM-ZDUSSCGKSA-N 0 0 419.459 2.973 50 10 HFCARN CCS(=O)(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000004061792 568881403 /nfs/dbraw/zinc/88/14/03/568881403.db2.gz SBVZRXRXBYHMNK-OXJNMPFZSA-N 0 0 423.604 2.948 50 10 HFCARN O=C(NCc1ccccc1)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O ZINC000004186650 568950111 /nfs/dbraw/zinc/95/01/11/568950111.db2.gz ZPPDZYSAXSTWIO-UHFFFAOYSA-N 0 0 400.434 2.796 50 10 HFCARN CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N)cc1)C2=O ZINC000083428816 569039365 /nfs/dbraw/zinc/03/93/65/569039365.db2.gz UVAQGQOGOJLALA-UHFFFAOYSA-N 0 0 406.442 2.843 50 10 HFCARN CCC(=O)N(C)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC ZINC000035963801 569069004 /nfs/dbraw/zinc/06/90/04/569069004.db2.gz IAFXZIRWHSONQP-IBGZPJMESA-N 0 0 412.490 2.588 50 10 HFCARN Cc1cc(C(=O)COC(=O)C2CCCC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000006640246 569078008 /nfs/dbraw/zinc/07/80/08/569078008.db2.gz XIPIVPUNIUKXAC-UHFFFAOYSA-N 0 0 404.488 2.658 50 10 HFCARN C[C@@H](C(=O)NCCCn1ccnc1)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000006660321 569084441 /nfs/dbraw/zinc/08/44/41/569084441.db2.gz JXFKLBIEOPUJLI-LQELWAHVSA-N 0 0 406.558 2.741 50 10 HFCARN CCOC(=O)c1ccc(N2C=C(C(=O)OC)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000064979199 569140736 /nfs/dbraw/zinc/14/07/36/569140736.db2.gz ULRHVYKCKJMTJM-UHFFFAOYSA-N 0 0 405.403 2.942 50 10 HFCARN O=C(C1=CN(c2cc(F)cc(F)c2)c2ccccc2S1(=O)=O)N1CCOCC1 ZINC000065096251 569176706 /nfs/dbraw/zinc/17/67/06/569176706.db2.gz HDXQLPPLJQEORP-UHFFFAOYSA-N 0 0 406.410 2.590 50 10 HFCARN COc1ccc(N2CCN(c3nc(C(=O)NCc4ccncc4)cs3)CC2)cc1 ZINC000065307398 569219716 /nfs/dbraw/zinc/21/97/16/569219716.db2.gz CHJXYRKZDIPLJP-UHFFFAOYSA-N 0 0 409.515 2.803 50 10 HFCARN CCN(CC)c1cc(C)nc2nc(CN3CCN(c4ccc(OC)cc4)CC3)nn21 ZINC000065311704 569221032 /nfs/dbraw/zinc/22/10/32/569221032.db2.gz SQXCDESQUDLCDV-UHFFFAOYSA-N 0 0 409.538 2.610 50 10 HFCARN COCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S ZINC000002251329 569323945 /nfs/dbraw/zinc/32/39/45/569323945.db2.gz SYKYELYZGVANHB-UVTDQMKNSA-N 0 0 418.544 2.610 50 10 HFCARN COc1ccc(N2CCN(c3ncc4c(ccn(Cc5ccco5)c4=O)n3)CC2)cc1 ZINC000039404030 571132118 /nfs/dbraw/zinc/13/21/18/571132118.db2.gz OFYQNHHRNZKITG-UHFFFAOYSA-N 0 0 417.469 2.768 50 10 HFCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1nc(N2CCCC2)ncc1Cl ZINC000040135747 571188835 /nfs/dbraw/zinc/18/88/35/571188835.db2.gz AAMVUJFGYXUCAX-UHFFFAOYSA-N 0 0 415.925 2.839 50 10 HFCARN O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009140915 571230029 /nfs/dbraw/zinc/23/00/29/571230029.db2.gz GBFCSWOZWPGCGQ-UHFFFAOYSA-N 0 0 420.333 2.759 50 10 HFCARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000008741348 132332856 /nfs/dbraw/zinc/33/28/56/132332856.db2.gz KPQVFBBYXFORNB-UHFFFAOYSA-N 0 0 410.499 2.685 50 10 HFCARN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c1C ZINC000012609445 132365219 /nfs/dbraw/zinc/36/52/19/132365219.db2.gz PIVRFSLXYDDNPA-UHFFFAOYSA-N 0 0 419.503 2.869 50 10 HFCARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000012735200 132366266 /nfs/dbraw/zinc/36/62/66/132366266.db2.gz NERQDYZNJDXQPW-UHFFFAOYSA-N 0 0 405.476 2.561 50 10 HFCARN CN(C)c1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)N2CCOCC2)cc1 ZINC000020603785 522248168 /nfs/dbraw/zinc/24/81/68/522248168.db2.gz GHNMAEQEAGXRMK-NRFANRHFSA-N 0 0 417.937 2.975 50 10 HFCARN COc1ccc(N2CCN(C(=O)Nc3cc(S(C)(=O)=O)ccc3C)CC2)cc1 ZINC000043832260 524414916 /nfs/dbraw/zinc/41/49/16/524414916.db2.gz HEKFHVIBJRFGAQ-UHFFFAOYSA-N 0 0 403.504 2.761 50 10 HFCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4ccno4)oc3C)CC2)cc1 ZINC000032971357 524428479 /nfs/dbraw/zinc/42/84/79/524428479.db2.gz MPHBQNRVXCDGNJ-UHFFFAOYSA-N 0 0 403.460 2.763 50 10 HFCARN Cc1cc(C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)c(C)n1-c1ccccc1C ZINC000041166861 526249763 /nfs/dbraw/zinc/24/97/63/526249763.db2.gz ONEWDEBKBGQUSC-GOSISDBHSA-N 0 0 403.548 2.804 50 10 HFCARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1cc2c(cc1O)CCC2 ZINC000032784160 526307272 /nfs/dbraw/zinc/30/72/72/526307272.db2.gz FJCKWFRHVSSDGO-IBGZPJMESA-N 0 0 403.548 2.686 50 10 HFCARN Cn1c(=O)c2c(nc3c(c2-c2ccc(F)cc2F)C(=O)c2ccccc2-3)n(C)c1=O ZINC000044974127 527025658 /nfs/dbraw/zinc/02/56/58/527025658.db2.gz QGHBOKZQVGWMCZ-UHFFFAOYSA-N 0 0 405.360 2.789 50 10 HFCARN CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2ccc(C)nc21 ZINC000012324935 536027601 /nfs/dbraw/zinc/02/76/01/536027601.db2.gz NZTKHKIQLCVCEC-UHFFFAOYSA-N 0 0 406.486 2.696 50 10 HFCARN COc1ccc(N2CCN(C(=O)CCC(=O)N3C[C@@H](C)Oc4ccccc43)CC2)cc1 ZINC000006780605 536677428 /nfs/dbraw/zinc/67/74/28/536677428.db2.gz ZGCHBWUTEKYUNT-GOSISDBHSA-N 0 0 423.513 2.938 50 10 HFCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000000685048 557058286 /nfs/dbraw/zinc/05/82/86/557058286.db2.gz TYTQUFRXZVEJIF-UHFFFAOYSA-N 0 0 410.451 2.527 50 10 HFCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000001084359 557176225 /nfs/dbraw/zinc/17/62/25/557176225.db2.gz FIUBVGWQXFVHQA-KAMYIIQDSA-N 0 0 400.529 2.824 50 10 HFCARN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3=NCCS3)C2=O)cc1 ZINC000001792674 557288310 /nfs/dbraw/zinc/28/83/10/557288310.db2.gz GSOASKWGVKLGQM-KAMYIIQDSA-N 0 0 421.569 2.896 50 10 HFCARN CN(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000004116641 557515859 /nfs/dbraw/zinc/51/58/59/557515859.db2.gz XNCQGBUYALYWMM-BXWFABGCSA-N 0 0 407.392 2.857 50 10 HFCARN CCOc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000004164128 557522641 /nfs/dbraw/zinc/52/26/41/557522641.db2.gz QVXZZDOZZDRVEO-HXUWFJFHSA-N 0 0 416.543 2.981 50 10 HFCARN CCOc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000004656117 557576444 /nfs/dbraw/zinc/57/64/44/557576444.db2.gz OUVWOPULSLAFOO-KBEFMPHXSA-N 0 0 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Cc1ccc2[nH]c3c(ncn(CCC(=O)NCc4ccc(N(C)C)cc4)c3=O)c2c1 ZINC000035423977 569036405 /nfs/dbraw/zinc/03/64/05/569036405.db2.gz FFDYZUWBPVYCQH-UHFFFAOYSA-N 0 0 403.486 2.959 50 10 HFCARN CCOCCCN1C(=O)C(=Cc2cc3c(c(Br)c2)OCO3)NC1=S ZINC000102898409 569042124 /nfs/dbraw/zinc/04/21/24/569042124.db2.gz KOXSDDZQUKBFLZ-GHXNOFRVSA-N 0 0 413.293 2.662 50 10 HFCARN CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1 ZINC000035962218 569068873 /nfs/dbraw/zinc/06/88/73/569068873.db2.gz UEDHLZUVEAREGP-HXUWFJFHSA-N 0 0 414.481 2.727 50 10 HFCARN COc1ccc(OC)c([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)C2CC2)c1 ZINC000035963806 569069002 /nfs/dbraw/zinc/06/90/02/569069002.db2.gz UJQQSFAIHQKQEJ-FQEVSTJZSA-N 0 0 424.501 2.588 50 10 HFCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)o3)CC2)cc1 ZINC000064958490 569135116 /nfs/dbraw/zinc/13/51/16/569135116.db2.gz IBKSPXJOUDXVKB-UHFFFAOYSA-N 0 0 403.460 2.763 50 10 HFCARN COc1ccc(N2CCN(c3nc(C(=O)NCc4cccnc4)cs3)CC2)cc1 ZINC000065307397 569219705 /nfs/dbraw/zinc/21/97/05/569219705.db2.gz NXRXERAAPJTPEO-UHFFFAOYSA-N 0 0 409.515 2.803 50 10 HFCARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)[C@@H]1COc2ccccc2O1 ZINC000065492554 569232412 /nfs/dbraw/zinc/23/24/12/569232412.db2.gz TUVZIYQVILAAGA-IBGZPJMESA-N 0 0 422.403 2.998 50 10 HFCARN COc1ccc(N2CCN(C(=O)C3CCN(c4ccc(Cl)nn4)CC3)CC2)cc1 ZINC000071289045 569252443 /nfs/dbraw/zinc/25/24/43/569252443.db2.gz FYDSUMOKJJCSIH-UHFFFAOYSA-N 0 0 415.925 2.704 50 10 HFCARN COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cc(NS(C)(=O)=O)ccc3O)C2)cc1 ZINC000170634686 569276185 /nfs/dbraw/zinc/27/61/85/569276185.db2.gz ZMXCMYWQKBJVJK-DZGCQCFKSA-N 0 0 404.488 2.791 50 10 HFCARN O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1ccnc1 ZINC000009187742 571235091 /nfs/dbraw/zinc/23/50/91/571235091.db2.gz GRYLBHRYHQTNCH-GDNBJRDFSA-N 0 0 420.947 2.944 50 10 HFCARN COC(=O)c1ccc(N2CCN(c3ccc(OC)cc3OC)CC2)c([N+](=O)[O-])c1 ZINC000004054075 132270488 /nfs/dbraw/zinc/27/04/88/132270488.db2.gz CVMVHGYVEIYDJZ-UHFFFAOYSA-N 0 0 401.419 2.725 50 10 HFCARN COc1ccc(N2CCN(C(=O)CSc3n[nH]c(-c4ccccc4)n3)CC2)cc1 ZINC000004895408 132291938 /nfs/dbraw/zinc/29/19/38/132291938.db2.gz SKICZBFKISWWJS-UHFFFAOYSA-N 0 0 409.515 2.921 50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)CCOc3ccc(C)cc3)CC2)cc1 ZINC000005987142 132308874 /nfs/dbraw/zinc/30/88/74/132308874.db2.gz BOQGNNANSFIYRJ-UHFFFAOYSA-N 0 0 412.486 2.665 50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)CCc3ccccc3OC)CC2)cc1 ZINC000006081457 132309138 /nfs/dbraw/zinc/30/91/38/132309138.db2.gz KGFQIVJKEFZYPE-UHFFFAOYSA-N 0 0 412.486 2.528 50 10 HFCARN COc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])cc1OC ZINC000010906319 132346665 /nfs/dbraw/zinc/34/66/65/132346665.db2.gz XMNITGXXHSVEDX-UHFFFAOYSA-N 0 0 415.446 2.721 50 10 HFCARN CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1 ZINC000013773610 132459336 /nfs/dbraw/zinc/45/93/36/132459336.db2.gz RXTDCHDINNUTLH-KAMYIIQDSA-N 0 0 400.529 2.762 50 10 HFCARN COc1ccc(CCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000020603812 523923731 /nfs/dbraw/zinc/92/37/31/523923731.db2.gz WTYVBFRMTJLNMV-HSZRJFAPSA-N 0 0 411.546 2.884 50 10 HFCARN COc1ccc(N2CCN(C(=O)NCC(=O)Nc3ccc4cc[nH]c4c3)CC2)cc1 ZINC000072405458 524415669 /nfs/dbraw/zinc/41/56/69/524415669.db2.gz JNBRZVNYJHPYIU-UHFFFAOYSA-N 0 0 407.474 2.647 50 10 HFCARN CCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000001242038 557250650 /nfs/dbraw/zinc/25/06/50/557250650.db2.gz QTRBJYBPJZBYAY-GVIGZQTCSA-N 0 0 416.528 2.507 50 10 HFCARN CCCN1C(=O)/C(=C/c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S ZINC000001831172 557290948 /nfs/dbraw/zinc/29/09/48/557290948.db2.gz WJXACYPIYOKWTF-KAMYIIQDSA-N 0 0 418.544 2.672 50 10 HFCARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 ZINC000004696480 557582424 /nfs/dbraw/zinc/58/24/24/557582424.db2.gz LWZVABANFGIXMB-AVIKPIRVSA-N 0 0 417.458 2.564 50 10 HFCARN COc1cc(-c2nnc3n2N=C(c2ccc(O)c(O)c2)CS3)cc(OC)c1OC ZINC000005046887 557629543 /nfs/dbraw/zinc/62/95/43/557629543.db2.gz RTBGWUFZRLDWDT-UHFFFAOYSA-N 0 0 414.443 2.740 50 10 HFCARN COc1cc(/C=C2/SC(=S)N(CC(=O)NC(C)(C)C)C2=O)cc(OC)c1OC ZINC000012381462 558393600 /nfs/dbraw/zinc/39/36/00/558393600.db2.gz PUSFNTOMRNQRGO-NTEUORMPSA-N 0 0 424.544 2.828 50 10 HFCARN CN(Cc1ccc(N2CCOCC2)cc1)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000023653369 558565170 /nfs/dbraw/zinc/56/51/70/558565170.db2.gz JAPLHXIQGMBBCI-UHFFFAOYSA-N 0 0 400.523 2.557 50 10 HFCARN O=C(NN1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S)c1ccc(O)cc1 ZINC000013720066 558581244 /nfs/dbraw/zinc/58/12/44/558581244.db2.gz NPKOOPIBALJDSU-CXUHLZMHSA-N 0 0 408.464 2.882 50 10 HFCARN CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000024207001 558592086 /nfs/dbraw/zinc/59/20/86/558592086.db2.gz UWGPCAQEVYKVFU-HXUWFJFHSA-N 0 0 415.559 2.998 50 10 HFCARN Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cc(C(C)C)c(C)cc2O)CC1 ZINC000024258267 558593390 /nfs/dbraw/zinc/59/33/90/558593390.db2.gz ZMOUHZDDEPQDEU-UHFFFAOYSA-N 0 0 407.536 2.935 50 10 HFCARN CNS(=O)(=O)c1ccc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)cc1 ZINC000016694229 558800444 /nfs/dbraw/zinc/80/04/44/558800444.db2.gz RROSEYAWPRKHTQ-BOPFTXTBSA-N 0 0 404.879 2.967 50 10 HFCARN O=C1/C(=C/c2ccccc2Br)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000016729301 558802225 /nfs/dbraw/zinc/80/22/25/558802225.db2.gz ADZMRZJMVLEZHT-VPMLRQHESA-N 0 0 418.359 2.837 50 10 HFCARN CCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000018250519 558834758 /nfs/dbraw/zinc/83/47/58/558834758.db2.gz RXGDITPRHCBJDM-OAQYLSRUSA-N 0 0 409.486 2.548 50 10 HFCARN O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000013645153 558849827 /nfs/dbraw/zinc/84/98/27/558849827.db2.gz CWNFOYBAHBGDQX-ZWIPKHHJSA-N 0 0 418.359 2.837 50 10 HFCARN COc1ccc(N2CCN(CC(=O)Nc3ccc(Br)cn3)CC2)cc1 ZINC000055058980 558870865 /nfs/dbraw/zinc/87/08/65/558870865.db2.gz BDVVBTMMVVWPFR-UHFFFAOYSA-N 0 0 405.296 2.613 50 10 HFCARN CN(CC(=O)NCc1ccc2c(c1)CCCN2C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000058300455 558917821 /nfs/dbraw/zinc/91/78/21/558917821.db2.gz BWURDKSICJZDBY-UHFFFAOYSA-N 0 0 421.950 2.659 50 10 HFCARN C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000065363050 558973910 /nfs/dbraw/zinc/97/39/10/558973910.db2.gz WJHJXTQQGBICKH-DLBZAZTESA-N 0 0 407.580 2.772 50 10 HFCARN C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000065363049 558973948 /nfs/dbraw/zinc/97/39/48/558973948.db2.gz WJHJXTQQGBICKH-IAGOWNOFSA-N 0 0 407.580 2.772 50 10 HFCARN COC(=O)/C=C\c1ccc(N2CCN(CC(=O)Nc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000098004626 559016614 /nfs/dbraw/zinc/01/66/14/559016614.db2.gz PMNCYVSQXOGDIJ-NTMALXAHSA-N 0 0 424.457 2.542 50 10 HFCARN CN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2c[nH]c3ccccc23)C1=O ZINC000016957254 559087496 /nfs/dbraw/zinc/08/74/96/559087496.db2.gz ZJPYSSGCQFQZJB-UNOMPAQXSA-N 0 0 423.494 2.706 50 10 HFCARN COc1ccc(COC(=O)C2C(C)=Nc3nnnn3[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000004884662 559196604 /nfs/dbraw/zinc/19/66/04/559196604.db2.gz MELKNYMJVGXNTO-FQEVSTJZSA-N 0 0 420.473 2.780 50 10 HFCARN COc1ccc(N2CCN(C(=O)CSc3nnc(NC(C)C)s3)CC2)cc1 ZINC000004500645 560606494 /nfs/dbraw/zinc/60/64/94/560606494.db2.gz QBNXNPDIJQOUPR-UHFFFAOYSA-N 0 0 407.565 2.808 50 10 HFCARN CN(C)c1ccc(CN(C)C(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1 ZINC000018150404 560779954 /nfs/dbraw/zinc/77/99/54/560779954.db2.gz IDJAPMHKAPFVEA-IBGZPJMESA-N 0 0 421.497 2.800 50 10 HFCARN CN(C)c1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000018215485 560784790 /nfs/dbraw/zinc/78/47/90/560784790.db2.gz FEDHIELVDXVJNK-UHFFFAOYSA-N 0 0 415.559 2.616 50 10 HFCARN COc1ccc(N2CCN(C(=O)CNc3ccc4c(c3)OC(F)(F)O4)CC2)cc1 ZINC000048332222 568440041 /nfs/dbraw/zinc/44/00/41/568440041.db2.gz FNFITLLXCFYKNR-UHFFFAOYSA-N 0 0 405.401 2.777 50 10 HFCARN Cc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)cc1F ZINC000049004052 568446591 /nfs/dbraw/zinc/44/65/91/568446591.db2.gz IUSYLOTZXVLCSD-UHFFFAOYSA-N 0 0 420.437 2.899 50 10 HFCARN Cc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000049004012 568446642 /nfs/dbraw/zinc/44/66/42/568446642.db2.gz AAJBRZYCVCNHCG-UHFFFAOYSA-N 0 0 402.447 2.760 50 10 HFCARN COc1ccc(N2CCN(c3c(=O)c(=O)c3NCc3ccc(Cl)cc3)CC2)cc1 ZINC000218122143 568475298 /nfs/dbraw/zinc/47/52/98/568475298.db2.gz AHIGJTAUACKJPJ-UHFFFAOYSA-N 0 0 411.889 2.883 50 10 HFCARN COc1ccc2c3c(n(CCSCCO)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404788 568492419 /nfs/dbraw/zinc/49/24/19/568492419.db2.gz LAVOJTLVVJRURU-UHFFFAOYSA-N 0 0 411.479 2.956 50 10 biogenic HFCARN CN(C)c1ccc([C@H]2CC(=O)NC(NC(=O)c3ccc(Br)cc3)=N2)cc1 ZINC000020135182 568589870 /nfs/dbraw/zinc/58/98/70/568589870.db2.gz YKVSLTKDHGYCBM-MRXNPFEDSA-N 0 0 415.291 2.862 50 10 HFCARN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3c[nH]c4ccccc34)C2=N)S1 ZINC000020208685 568594121 /nfs/dbraw/zinc/59/41/21/568594121.db2.gz JRICUVXOLODFLI-KBIAZUBKSA-N 0 0 415.500 2.815 50 10 HFCARN CN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1 ZINC000020814705 568644329 /nfs/dbraw/zinc/64/43/29/568644329.db2.gz QAZYEXLWIPDUQH-NTCAYCPXSA-N 0 0 409.964 2.705 50 10 HFCARN CCN(CC)c1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1 ZINC000021650811 568729102 /nfs/dbraw/zinc/72/91/02/568729102.db2.gz BFJWFGKXKSDMTO-UHFFFAOYSA-N 0 0 423.922 2.996 50 10 HFCARN O=C1c2oc3c(ccc4c3CN([C@@H]3CCS(=O)(=O)C3)CO4)c2C(=O)c2ccccc21 ZINC000021670311 568736827 /nfs/dbraw/zinc/73/68/27/568736827.db2.gz RUYRHZYXZRUWTI-GFCCVEGCSA-N 0 0 423.446 2.547 50 10 biogenic HFCARN CCN1C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)C(=O)N(CC)C1=S ZINC000001010716 568762960 /nfs/dbraw/zinc/76/29/60/568762960.db2.gz LPPATTCXGQSRHM-UHFFFAOYSA-N 0 0 413.293 2.542 50 10 HFCARN CCCc1ccc(S(=O)(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056997520 568822600 /nfs/dbraw/zinc/82/26/00/568822600.db2.gz DQXOKFUCYKDISK-UHFFFAOYSA-N 0 0 417.575 2.748 50 10 HFCARN Cc1cc(C(=O)CN2CCN(C(=O)C3CC3)CC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000012543921 568849342 /nfs/dbraw/zinc/84/93/42/568849342.db2.gz ONHUZEMOFAVZPQ-UHFFFAOYSA-N 0 0 409.486 2.560 50 10 HFCARN Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1 ZINC000003405567 568897100 /nfs/dbraw/zinc/89/71/00/568897100.db2.gz SEIRIORAKLJVPS-UHFFFAOYSA-N 0 0 405.410 2.861 50 10 HFCARN CC1=C2[C@H](CCS2(=O)=O)[C@]2([S@](=O)C(C)C)C(=O)c3ccccc3C(=O)[C@H]2C1 ZINC000004027948 568934098 /nfs/dbraw/zinc/93/40/98/568934098.db2.gz MPDJTMAICNXNSF-FNCBLQQISA-N 0 0 406.525 2.690 50 10 biogenic HFCARN Cc1nc(CSc2ccccc2C(=O)N2CCS(=O)(=O)[C@@H]3CCCC[C@@H]32)no1 ZINC000084281443 568945521 /nfs/dbraw/zinc/94/55/21/568945521.db2.gz HHISCKVZKRJOFP-DOTOQJQBSA-N 0 0 421.544 2.852 50 10 HFCARN O=C(COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)NC(=O)c1ccccc1 ZINC000007981557 568963654 /nfs/dbraw/zinc/96/36/54/568963654.db2.gz VDFSARLPDUYGFV-UHFFFAOYSA-N 0 0 415.401 2.866 50 10 HFCARN C[C@H]1CSc2ccc(S(=O)(=O)NCc3ccc(N(C)C)cc3)cc2NC1=O ZINC000015730866 568981515 /nfs/dbraw/zinc/98/15/15/568981515.db2.gz DOTJRADOFAEKDL-ZDUSSCGKSA-N 0 0 405.545 2.911 50 10 HFCARN CCCN1C(=O)/C(=C\c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S ZINC000006072999 568992828 /nfs/dbraw/zinc/99/28/28/568992828.db2.gz WJXACYPIYOKWTF-SDNWHVSQSA-N 0 0 418.544 2.672 50 10 HFCARN O=C1NC(=S)NC(=O)C1=CNC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000006565690 569066209 /nfs/dbraw/zinc/06/62/09/569066209.db2.gz FUFULBPMTCVWEU-UHFFFAOYSA-N 0 0 413.502 2.983 50 10 HFCARN C[C@H](C(=O)NCc1ccc(N(C)C)cc1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839645 569105375 /nfs/dbraw/zinc/10/53/75/569105375.db2.gz NBTQVLWMXRSKRZ-OAHLLOKOSA-N 0 0 403.486 2.832 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3cccc(-n4nnc5cccnc54)c3)CC2)cc1 ZINC000064925388 569122839 /nfs/dbraw/zinc/12/28/39/569122839.db2.gz LGBVNCUZVVSJPB-UHFFFAOYSA-N 0 0 414.469 2.787 50 10 HFCARN CCc1ccc(C(=O)NC2=N[C@H](c3ccc(OC)c(OC)c3OC)CC(=O)N2)cc1 ZINC000006817978 569138819 /nfs/dbraw/zinc/13/88/19/569138819.db2.gz NXTJQKBJVJPZKB-INIZCTEOSA-N 0 0 411.458 2.622 50 10 HFCARN CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000169712889 569144875 /nfs/dbraw/zinc/14/48/75/569144875.db2.gz ADKVKIACXGVOPH-LHUKNYEISA-N 0 0 414.845 2.729 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3cc4c(ccn(CC(C)C)c4=O)n3C)CC2)cc1 ZINC000065118959 569182289 /nfs/dbraw/zinc/18/22/89/569182289.db2.gz UQCARZSKOLOUFF-UHFFFAOYSA-N 0 0 422.529 2.967 50 10 HFCARN CC[C@@H](C)NC(=O)CSc1cc(N2CCN(c3ccc(OC)cc3)CC2)ncn1 ZINC000065133776 569183087 /nfs/dbraw/zinc/18/30/87/569183087.db2.gz OAIBMEZCQOQLCY-MRXNPFEDSA-N 0 0 415.563 2.819 50 10 HFCARN COc1ccc(N2CCN(Cc3nc4nc(C)cc(N5CCCCC5)n4n3)CC2)cc1 ZINC000065311569 569221654 /nfs/dbraw/zinc/22/16/54/569221654.db2.gz AZSLEQNVEMPGOZ-UHFFFAOYSA-N 0 0 421.549 2.754 50 10 HFCARN COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)c1 ZINC000016838321 569264012 /nfs/dbraw/zinc/26/40/12/569264012.db2.gz HHCPVDLKCJYMQO-HSZRJFAPSA-N 0 0 409.530 2.881 50 10 HFCARN COC(=O)C[C@H](c1ccncc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253414377 569366976 /nfs/dbraw/zinc/36/69/76/569366976.db2.gz XGWZPUCSVADZRO-QGZVFWFLSA-N 0 0 424.453 2.606 50 10 biogenic HFCARN Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000040050075 571143996 /nfs/dbraw/zinc/14/39/96/571143996.db2.gz UFURTIDGADBWPO-UHFFFAOYSA-N 0 0 422.441 2.763 50 10 HFCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NC4CC4)[C@H]3C2)cc1 ZINC000245281458 571222721 /nfs/dbraw/zinc/22/27/21/571222721.db2.gz ZQYIBMQJRPEQMD-FYYLOGMGSA-N 0 0 407.514 2.850 50 10 HFCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009315358 571247380 /nfs/dbraw/zinc/24/73/80/571247380.db2.gz RLNVAOFYTOZCGV-QFIPXVFZSA-N 0 0 409.442 2.726 50 10 HFCARN COc1ccc(N2CCN(C(=O)[C@@H](C(C)C)N3C(=O)c4ccccc4C3=O)CC2)cc1 ZINC000001130253 132238347 /nfs/dbraw/zinc/23/83/47/132238347.db2.gz NLJVSDAZKNHKTH-OAQYLSRUSA-N 0 0 421.497 2.665 50 10 HFCARN C[C@@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)C1 ZINC000001474218 132246969 /nfs/dbraw/zinc/24/69/69/132246969.db2.gz VBWCWQPLQFOLCP-XTCQQWIJSA-N 0 0 400.529 2.762 50 10 HFCARN CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)N(C)C3 ZINC000012413685 132359604 /nfs/dbraw/zinc/35/96/04/132359604.db2.gz CPCSUYJJFHVSJK-UHFFFAOYSA-N 0 0 404.536 2.658 50 10 HFCARN CN(C)c1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(Br)cc3)=N2)cc1 ZINC000020135178 522245273 /nfs/dbraw/zinc/24/52/73/522245273.db2.gz YKVSLTKDHGYCBM-INIZCTEOSA-N 0 0 415.291 2.862 50 10 HFCARN Cc1cc(C(=O)N[C@H]2CCC[C@H]2CNS(C)(=O)=O)c(C)n1-c1ccccc1C ZINC000390832828 524151668 /nfs/dbraw/zinc/15/16/68/524151668.db2.gz RBIWRSZXTJFSTP-HKUYNNGSSA-N 0 0 403.548 2.850 50 10 HFCARN CCCCNC(=O)CSc1nccc(N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000033309952 535287758 /nfs/dbraw/zinc/28/77/58/535287758.db2.gz JLGDOIPGOJNEQT-UHFFFAOYSA-N 0 0 415.563 2.820 50 10 HFCARN COc1ccc(N2CCN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CC2)cc1 ZINC000007371798 536683934 /nfs/dbraw/zinc/68/39/34/536683934.db2.gz INQDMFQYUNYTKQ-UHFFFAOYSA-N 0 0 401.850 2.605 50 10 HFCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000004740976 536700483 /nfs/dbraw/zinc/70/04/83/536700483.db2.gz GMCIQVGCIBHXNR-UHFFFAOYSA-N 0 0 411.867 2.768 50 10 HFCARN COc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000004030259 557506129 /nfs/dbraw/zinc/50/61/29/557506129.db2.gz YCHIMGIVUFDBRN-LJQANCHMSA-N 0 0 402.516 2.591 50 10 HFCARN COc1ccc(N2CCN(CN3c4ccccc4C4(OCCCCO4)C3=O)CC2)cc1 ZINC000019874053 558300060 /nfs/dbraw/zinc/30/00/60/558300060.db2.gz IHDWOLVTCPSUKV-UHFFFAOYSA-N 0 0 423.513 2.801 50 10 HFCARN O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000022185140 558465471 /nfs/dbraw/zinc/46/54/71/558465471.db2.gz ZASGFBMVJZMFGS-UKTHLTGXSA-N 0 0 422.465 2.851 50 10 HFCARN CCN(CC)c1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000013370569 558530990 /nfs/dbraw/zinc/53/09/90/558530990.db2.gz GNJFJQCABOOTGA-DFSFMLJYSA-N 0 0 410.586 2.921 50 10 HFCARN O=C(NN1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S)c1ccccc1O ZINC000013693358 558574643 /nfs/dbraw/zinc/57/46/43/558574643.db2.gz BCGNXYGAHWYOLO-MHWRWJLKSA-N 0 0 408.464 2.882 50 10 HFCARN O=C(NN1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S)c1cccc(O)c1 ZINC000013733509 558587628 /nfs/dbraw/zinc/58/76/28/558587628.db2.gz VHFDYQGIIDNXHR-CXUHLZMHSA-N 0 0 408.464 2.882 50 10 HFCARN O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000013801547 558594861 /nfs/dbraw/zinc/59/48/61/558594861.db2.gz WHIGFMGDZUQFMR-ZROIWOOFSA-N 0 0 401.425 2.847 50 10 HFCARN COc1ccc(S(=O)(=O)Oc2cccc(C=C3SC(=S)NC3=O)c2)cc1 ZINC000015837263 558756225 /nfs/dbraw/zinc/75/62/25/558756225.db2.gz NPGHJGRDGHZQBQ-GDNBJRDFSA-N 0 0 407.494 2.952 50 10 HFCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1 ZINC000015987853 558765589 /nfs/dbraw/zinc/76/55/89/558765589.db2.gz ZIAHXKLKISABMM-SSZFMOIBSA-N 0 0 406.529 2.535 50 10 HFCARN COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000054146944 558866473 /nfs/dbraw/zinc/86/64/73/558866473.db2.gz KTSFUESDYZUPGM-UHFFFAOYSA-N 0 0 421.505 2.537 50 10 HFCARN C[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000072437868 558981172 /nfs/dbraw/zinc/98/11/72/558981172.db2.gz NWAQFAOLADTIEQ-MJGOQNOKSA-N 0 0 407.580 2.772 50 10 HFCARN Cc1c(NS(=O)(=O)c2ccc(/N=N/N(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000097949685 558984042 /nfs/dbraw/zinc/98/40/42/558984042.db2.gz PKRVMTSKRMYHFB-LSDHQDQOSA-N 0 0 414.491 2.846 50 10 HFCARN CCc1noc(C)c1C(=O)N1CCC[C@H](N2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000067841349 558993662 /nfs/dbraw/zinc/99/36/62/558993662.db2.gz DKIQJXMVZVADDS-IBGZPJMESA-N 0 0 412.534 2.981 50 10 HFCARN CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000097951961 559124941 /nfs/dbraw/zinc/12/49/41/559124941.db2.gz QJPXLPASROGTHJ-JOCHJYFZSA-N 0 0 423.513 2.938 50 10 HFCARN Cc1ccc(/C=C2\SC(=S)N(NC3=NS(=O)(=O)c4ccccc43)C2=O)cc1 ZINC000033933096 560544843 /nfs/dbraw/zinc/54/48/43/560544843.db2.gz YSGSLRWJAWWOPB-UVTDQMKNSA-N 0 0 415.521 2.850 50 10 HFCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)CNC(=O)c3ccco3)c2C)cc1 ZINC000005689590 560785143 /nfs/dbraw/zinc/78/51/43/560785143.db2.gz NZRIQOQNRPFAFJ-UHFFFAOYSA-N 0 0 410.426 2.852 50 10 HFCARN C[C@@H]1CN(c2ccc(CNC(=O)c3c(N)cccc3[N+](=O)[O-])cc2F)C[C@H](C)O1 ZINC000095468167 568624974 /nfs/dbraw/zinc/62/49/74/568624974.db2.gz STJPBKBHKFWSBY-BETUJISGSA-N 0 0 402.426 2.860 50 10 HFCARN C[C@H]1CN(c2ccc(CNC(=O)c3c(N)cccc3[N+](=O)[O-])cc2F)C[C@H](C)O1 ZINC000095468168 568625099 /nfs/dbraw/zinc/62/50/99/568625099.db2.gz STJPBKBHKFWSBY-STQMWFEESA-N 0 0 402.426 2.860 50 10 HFCARN COC(=O)c1c2c(sc1NC(=O)[C@@H]1CC(=O)NN1Cc1ccccc1)CCCC2 ZINC000000937072 568751547 /nfs/dbraw/zinc/75/15/47/568751547.db2.gz VTIXJXSDOKGGGF-HNNXBMFYSA-N 0 0 413.499 2.658 50 10 HFCARN Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=O)N(CC(=O)OC(C)C)C1=O ZINC000002116917 568844551 /nfs/dbraw/zinc/84/45/51/568844551.db2.gz JZASCWJIYKAXHJ-BOPFTXTBSA-N 0 0 404.488 2.820 50 10 HFCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc1OC ZINC000004140150 568946138 /nfs/dbraw/zinc/94/61/38/568946138.db2.gz GAJPREKXGGGLDR-SXGWCWSVSA-N 0 0 415.496 2.939 50 10 HFCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccc(S(C)(=O)=O)c2)cc1 ZINC000007990510 568966866 /nfs/dbraw/zinc/96/68/66/568966866.db2.gz HBDYQLQWGNENGQ-FQEVSTJZSA-N 0 0 416.543 2.978 50 10 HFCARN [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cc([N+](=O)[O-])cc(Br)c2[O-])N1 ZINC000575442879 569027995 /nfs/dbraw/zinc/02/79/95/569027995.db2.gz ATTKTGXSSXNTJR-CYBMUJFWSA-N 0 0 403.196 2.909 50 10 HFCARN CC[C@@H](C)N1C(=O)C(=Cc2[nH]c3ccccc3c2CCNC(C)=O)C(=O)NC1=S ZINC000006554857 569065439 /nfs/dbraw/zinc/06/54/39/569065439.db2.gz IMXFDEVFVAWBFL-COOUDCDJSA-N 0 0 412.515 2.683 50 10 HFCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1)C(=O)C1CC1 ZINC000035960549 569068631 /nfs/dbraw/zinc/06/86/31/569068631.db2.gz UNKKZZXPRAZTMB-NRFANRHFSA-N 0 0 408.502 2.588 50 10 HFCARN CCC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(F)cc1 ZINC000035962216 569068886 /nfs/dbraw/zinc/06/88/86/569068886.db2.gz UEDHLZUVEAREGP-FQEVSTJZSA-N 0 0 414.481 2.727 50 10 HFCARN COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(C)C(=O)NC(C)C ZINC000035963362 569068908 /nfs/dbraw/zinc/06/89/08/569068908.db2.gz CHISRVRSDUCTRR-IBGZPJMESA-N 0 0 411.506 2.761 50 10 HFCARN C[C@@]1(C(=O)NCc2ccc(N3CCC(CO)CC3)cc2)Cc2ccccc2C(=O)O1 ZINC000170631760 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HFCARN COc1ccc(N2CCN(C(=O)c3c(C)oc4ncn(CC(C)C)c(=O)c43)CC2)cc1 ZINC000008596508 132331017 /nfs/dbraw/zinc/33/10/17/132331017.db2.gz QMPROYBAPLWFIK-UHFFFAOYSA-N 0 0 424.501 2.925 50 10 HFCARN C[C@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)C1 ZINC000016700469 132464197 /nfs/dbraw/zinc/46/41/97/132464197.db2.gz VBWCWQPLQFOLCP-GVIGZQTCSA-N 0 0 400.529 2.762 50 10 HFCARN COc1ccc(N2CCN(C(=O)CCC(=O)N3C[C@H](C)Oc4ccccc43)CC2)cc1 ZINC000006780606 536677930 /nfs/dbraw/zinc/67/79/30/536677930.db2.gz ZGCHBWUTEKYUNT-SFHVURJKSA-N 0 0 423.513 2.938 50 10 HFCARN COc1ccc(N2CCN(C(=O)Cn3ncc4c3c3ccccc3oc4=O)CC2)cc1 ZINC000004919230 536684308 /nfs/dbraw/zinc/68/43/08/536684308.db2.gz XPRJPFZLWYWYBH-UHFFFAOYSA-N 0 0 418.453 2.500 50 10 HFCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000001006018 557140853 /nfs/dbraw/zinc/14/08/53/557140853.db2.gz NSAZQRANULGKCA-LICLKQGHSA-N 0 0 420.487 2.903 50 10 HFCARN CCN(CC)c1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000001190151 557235852 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CN(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000011859246 558289764 /nfs/dbraw/zinc/28/97/64/558289764.db2.gz XNCQGBUYALYWMM-TXPKVOOTSA-N 0 0 407.392 2.857 50 10 HFCARN COc1ccc(-c2cc3ccc([O-])c(C[NH2+]CCCN4CCOCC4)c3oc2=O)cc1 ZINC000013690883 558572769 /nfs/dbraw/zinc/57/27/69/558572769.db2.gz FAMOPPFPRMBRRV-UHFFFAOYSA-N 0 0 424.497 2.986 50 10 HFCARN CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1 ZINC000024376087 558596529 /nfs/dbraw/zinc/59/65/29/558596529.db2.gz NNYXNFMRQQBBKL-UHFFFAOYSA-N 0 0 410.395 2.758 50 10 HFCARN CN(Cc1ccc(N2CCOCC2)cc1)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000029502754 558716122 /nfs/dbraw/zinc/71/61/22/558716122.db2.gz GKWXMTQEHUUGAA-UHFFFAOYSA-N 0 0 408.462 2.779 50 10 HFCARN O=C1c2ccccc2C(=O)C12[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000016038505 558769705 /nfs/dbraw/zinc/76/97/05/558769705.db2.gz TYNWKMFHRHDYTG-KSZLIROESA-N 0 0 420.852 2.742 50 10 HFCARN Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc2c(c1)OCCO2 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PJXIAMDZVXMOTN-CALCHBBNSA-N 0 0 406.438 2.957 50 10 HFCARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)o2)N2CCOCC2)cc1 ZINC000020603894 568636126 /nfs/dbraw/zinc/63/61/26/568636126.db2.gz ORTAZHZEWKHLKN-MRXNPFEDSA-N 0 0 422.323 2.911 50 10 HFCARN CCN(CC)c1ncc2c(n1)CC[C@@H](C(=O)N1CCN(c3ccc(OC)cc3)CC1)C2 ZINC000096310511 568724422 /nfs/dbraw/zinc/72/44/22/568724422.db2.gz RUFFCBAUUJYRBE-GOSISDBHSA-N 0 0 423.561 2.785 50 10 HFCARN Cc1nc(-c2cccc(N3C[C@@H](C(=O)NCc4ccc(N(C)C)cc4)CC3=O)c2)no1 ZINC000021885130 568758468 /nfs/dbraw/zinc/75/84/68/568758468.db2.gz DCIYYQAGISITKT-SFHVURJKSA-N 0 0 419.485 2.780 50 10 HFCARN COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OCc1cccc(Cl)c1 ZINC000000979583 568760173 /nfs/dbraw/zinc/76/01/73/568760173.db2.gz LCUPJECXXCLKOX-UHFFFAOYSA-N 0 0 402.859 2.842 50 10 HFCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 ZINC000001013602 568763108 /nfs/dbraw/zinc/76/31/08/568763108.db2.gz MBXBZXIHGLBFQG-WQRHYEAKSA-N 0 0 410.401 2.803 50 10 HFCARN CC[NH+]1CCN(c2ccccc2[N-]S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000019103245 568834727 /nfs/dbraw/zinc/83/47/27/568834727.db2.gz OEMQTKUCEQDNFP-UHFFFAOYSA-N 0 0 403.533 2.634 50 10 HFCARN COc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)ccc1O ZINC000001822999 568837884 /nfs/dbraw/zinc/83/78/84/568837884.db2.gz MBRBCOYLYGSXNW-OVCLIPMQSA-N 0 0 402.453 2.653 50 10 HFCARN Cc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000004313002 568961319 /nfs/dbraw/zinc/96/13/19/568961319.db2.gz HGLFRFOGEYXAQA-FQEVSTJZSA-N 0 0 416.543 2.656 50 10 HFCARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(N(C)C)cc2)s1 ZINC000026082548 569007628 /nfs/dbraw/zinc/00/76/28/569007628.db2.gz ZMPQXMIEBMWWDT-KRWDZBQOSA-N 0 0 407.561 2.592 50 10 HFCARN CC(=O)c1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 ZINC000012938161 569027955 /nfs/dbraw/zinc/02/79/55/569027955.db2.gz RFPKXJZSZXFXGD-UHFFFAOYSA-N 0 0 402.881 2.715 50 10 HFCARN CCOC(=O)COc1ccc(Br)cc1C=C1SC(=S)NC1=O ZINC000001195668 569035726 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50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(Br)o3)CC2)cc1 ZINC000003555482 132266781 /nfs/dbraw/zinc/26/67/81/132266781.db2.gz BZHWKXJLGDEUHU-UHFFFAOYSA-N 0 0 423.263 2.556 50 10 HFCARN CNC(=O)c1nn(CN(C)Cc2ccc(N3CCCCC3)cc2)c(=O)c2ccccc21 ZINC000010913550 132346820 /nfs/dbraw/zinc/34/68/20/132346820.db2.gz FKHQQGPEVCLYTG-UHFFFAOYSA-N 0 0 419.529 2.836 50 10 HFCARN Cc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000016838383 132464372 /nfs/dbraw/zinc/46/43/72/132464372.db2.gz VZFUFKJUMLPKDZ-DEOSSOPVSA-N 0 0 423.557 2.946 50 10 HFCARN COC(=O)c1ccc(-c2ccco2)n1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000006782128 536596815 /nfs/dbraw/zinc/59/68/15/536596815.db2.gz BADJTKNOCHQLEH-UHFFFAOYSA-N 0 0 423.469 2.892 50 10 HFCARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(C(=O)c4[nH]c(C)cc4C)C3)CC2)cc1 ZINC000035482189 536688442 /nfs/dbraw/zinc/68/84/42/536688442.db2.gz NLAKYEBJTZUMCP-IBGZPJMESA-N 0 0 424.545 2.841 50 10 HFCARN CCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000001242036 557250804 /nfs/dbraw/zinc/25/08/04/557250804.db2.gz QTRBJYBPJZBYAY-XTCQQWIJSA-N 0 0 416.528 2.507 50 10 HFCARN O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000001908894 557295690 /nfs/dbraw/zinc/29/56/90/557295690.db2.gz AYQQKBJKAHZRPH-ZSOIEALJSA-N 0 0 401.425 2.847 50 10 HFCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000002068557 557306437 /nfs/dbraw/zinc/30/64/37/557306437.db2.gz OVEZQOPOJAHXCF-UHFFFAOYSA-N 0 0 413.411 2.937 50 10 HFCARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)c(C)c1 ZINC000022665913 557715429 /nfs/dbraw/zinc/71/54/29/557715429.db2.gz IIJFWSJQJXMTCB-OAQYLSRUSA-N 0 0 417.575 2.721 50 10 HFCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NN3CCOCC3)C2=O)cc1 ZINC000012032379 558311375 /nfs/dbraw/zinc/31/13/75/558311375.db2.gz JQHBFJYPGQXQDI-VKAVYKQESA-N 0 0 419.572 2.594 50 10 HFCARN Cc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000020024467 558322015 /nfs/dbraw/zinc/32/20/15/558322015.db2.gz IRNHPRNPGSHNDH-QNGOZBTKSA-N 0 0 418.497 2.716 50 10 HFCARN COc1ccc(-c2cc3ccc([O-])c(C[NH2+]CCN4CCOCC4)c3oc2=O)cc1 ZINC000022935660 558526425 /nfs/dbraw/zinc/52/64/25/558526425.db2.gz RPYWGXBCQCGEMP-UHFFFAOYSA-N 0 0 410.470 2.596 50 10 HFCARN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1 ZINC000013543743 558537614 /nfs/dbraw/zinc/53/76/14/558537614.db2.gz VQNITLUVCOFHPJ-VKAVYKQESA-N 0 0 403.573 2.614 50 10 HFCARN O=C(NN1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S)c1cccc(O)c1 ZINC000013689662 558571940 /nfs/dbraw/zinc/57/19/40/558571940.db2.gz UZPLOLKARNSNQD-CXUHLZMHSA-N 0 0 408.464 2.882 50 10 HFCARN O=C(NN1C(=O)/C(=C/c2cccc3nccnc23)SC1=S)c1ccc(O)cc1 ZINC000013732028 558586840 /nfs/dbraw/zinc/58/68/40/558586840.db2.gz RBIWBECCGWCBGY-GDNBJRDFSA-N 0 0 408.464 2.882 50 10 HFCARN COCC(=O)N(C)[C@H](c1nnnn1-c1c(C)cccc1C)c1ccc(N(C)C)cc1 ZINC000004562521 558732565 /nfs/dbraw/zinc/73/25/65/558732565.db2.gz CQYSIDWRWVVOHX-NRFANRHFSA-N 0 0 408.506 2.539 50 10 HFCARN CCNc1nc2nnc(SCC(=O)Nc3ccccc3Cl)n2c(NCC)n1 ZINC000004570516 558742625 /nfs/dbraw/zinc/74/26/25/558742625.db2.gz RZKABVLCOJCRAU-UHFFFAOYSA-N 0 0 406.903 2.767 50 10 HFCARN CCNc1nc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2c(NCC)n1 ZINC000004570522 558742696 /nfs/dbraw/zinc/74/26/96/558742696.db2.gz SVMJTPZGCRILJU-UHFFFAOYSA-N 0 0 400.512 2.731 50 10 HFCARN Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(F)cc1 ZINC000015590272 558745438 /nfs/dbraw/zinc/74/54/38/558745438.db2.gz LSBDCXKGNBWZKL-UHFFFAOYSA-N 0 0 415.490 2.853 50 10 HFCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)CSc2ccccc21 ZINC000016134911 558773472 /nfs/dbraw/zinc/77/34/72/558773472.db2.gz IYFNRRLFEMIJIT-UHFFFAOYSA-N 0 0 411.527 2.621 50 10 HFCARN COc1cc(OC)c([C@@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc1OC ZINC000035323831 558790240 /nfs/dbraw/zinc/79/02/40/558790240.db2.gz QYLQSYJTOFMWEI-OAQYLSRUSA-N 0 0 403.431 2.568 50 10 HFCARN CCOc1ccc(CC(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000058109394 558899355 /nfs/dbraw/zinc/89/93/55/558899355.db2.gz GPIIJDZCNOFNNZ-UHFFFAOYSA-N 0 0 412.486 2.528 50 10 HFCARN CCS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(N3CCCCC3)cc2)CC1 ZINC000067604797 558988573 /nfs/dbraw/zinc/98/85/73/558988573.db2.gz FHBRVIKYWFPMCF-QGZVFWFLSA-N 0 0 407.580 2.916 50 10 HFCARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)N2CCN(C)CC2)C1=O ZINC000033417306 559167725 /nfs/dbraw/zinc/16/77/25/559167725.db2.gz JQYCAMITICCEPY-FLNGBNSUSA-N 0 0 415.584 2.998 50 10 HFCARN Cc1cc(C)c2c(N)c(C(=O)OCC(=O)N3CCO[C@H]4CCCC[C@@H]43)sc2n1 ZINC000050781081 559274316 /nfs/dbraw/zinc/27/43/16/559274316.db2.gz QORHEZBPORESSQ-KBPBESRZSA-N 0 0 403.504 2.822 50 10 HFCARN COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c1 ZINC000005477958 560594930 /nfs/dbraw/zinc/59/49/30/560594930.db2.gz TXNAFNROJHKKBM-DHDCSXOGSA-N 0 0 401.469 2.645 50 10 HFCARN COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCc1ccc(Cl)cc1 ZINC000001220864 560727973 /nfs/dbraw/zinc/72/79/73/560727973.db2.gz DNPJYOFEMPKBTR-UHFFFAOYSA-N 0 0 402.859 2.842 50 10 HFCARN COc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1 ZINC000005191481 560736968 /nfs/dbraw/zinc/73/69/68/560736968.db2.gz KSWLGYANYAPQKQ-XGXACIPPSA-N 0 0 411.487 2.717 50 10 HFCARN CCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(N)=O)c(OC)c2)SC1=S ZINC000098002423 560759163 /nfs/dbraw/zinc/75/91/63/560759163.db2.gz SMHAUHCEFPLGKN-GHXNOFRVSA-N 0 0 400.909 2.824 50 10 HFCARN COc1ccc(N2CCCN(CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)cc1 ZINC000048340458 568440293 /nfs/dbraw/zinc/44/02/93/568440293.db2.gz VXYNZIUJYXFFLO-VGSWGCGISA-N 0 0 400.523 2.666 50 10 HFCARN O=C(C1=CN(c2ccc(Cl)cc2)c2ccccc2S1(=O)=O)N1CCOCC1 ZINC000048988547 568444060 /nfs/dbraw/zinc/44/40/60/568444060.db2.gz FSXJDNKRMNPCRV-UHFFFAOYSA-N 0 0 404.875 2.966 50 10 HFCARN Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)c1 ZINC000020604101 568636125 /nfs/dbraw/zinc/63/61/25/568636125.db2.gz KSNYXTQAKAAMIW-NRFANRHFSA-N 0 0 417.575 2.721 50 10 HFCARN CN(C)c1ccc(CNC(=O)Cc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn32)cc1 ZINC000096397977 568746582 /nfs/dbraw/zinc/74/65/82/568746582.db2.gz MNSZSIDIUGOZSL-UHFFFAOYSA-N 0 0 420.448 2.561 50 10 HFCARN Nn1c(Cc2ccccc2F)nnc1SCc1cc(=O)oc2cc(O)c(O)cc12 ZINC000003310473 568878357 /nfs/dbraw/zinc/87/83/57/568878357.db2.gz CBQWSABZWIYVAB-UHFFFAOYSA-N 0 0 414.418 2.532 50 10 HFCARN CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)CC1 ZINC000001253536 568908831 /nfs/dbraw/zinc/90/88/31/568908831.db2.gz FTYBAFLJVAGOFF-BOPFTXTBSA-N 0 0 404.488 2.949 50 10 HFCARN O=C1[N-]C(=O)N(C2CCCCC2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000001322059 568914615 /nfs/dbraw/zinc/91/46/15/568914615.db2.gz ZSCFDRYDSXEGPD-HMMYKYKNSA-N 0 0 410.518 2.536 50 10 HFCARN COc1ccc(N2CCN([C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1 ZINC000008344122 568994100 /nfs/dbraw/zinc/99/41/00/568994100.db2.gz WMLAHDDDRWBKCV-NRFANRHFSA-N 0 0 422.573 2.550 50 10 HFCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)N2CCc3ccccc3C2)cc1 ZINC000035392523 569034673 /nfs/dbraw/zinc/03/46/73/569034673.db2.gz AISVTHSJEUGKQI-JOCHJYFZSA-N 0 0 422.573 2.883 50 10 HFCARN CCCOC(=O)CN1C(=O)/C(=C2\c3ccccc3N(CCC)C2=O)SC1=S ZINC000001809457 569053727 /nfs/dbraw/zinc/05/37/27/569053727.db2.gz GIXDYCXDXGIYFB-NXVVXOECSA-N 0 0 404.513 2.968 50 10 HFCARN COc1ccc(N2CCN(C(=O)Cn3ncc(Br)c3C3CC3)CC2)cc1 ZINC000089444259 569060596 /nfs/dbraw/zinc/06/05/96/569060596.db2.gz JTMQIYQGXCPMPT-UHFFFAOYSA-N 0 0 419.323 2.880 50 10 HFCARN O=C1/C(=C\c2cccs2)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21 ZINC000006927954 569183849 /nfs/dbraw/zinc/18/38/49/569183849.db2.gz BEKPZWVYSZGXLF-DHZHZOJOSA-N 0 0 407.523 2.603 50 10 HFCARN CC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1ccccc1O)N2 ZINC000065297927 569219257 /nfs/dbraw/zinc/21/92/57/569219257.db2.gz XFNZWBKENNZWII-IBGZPJMESA-N 0 0 407.470 2.983 50 10 biogenic HFCARN O=C1/C(=C/N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)SC(=S)N1C1CCCC1 ZINC000008764804 571114948 /nfs/dbraw/zinc/11/49/48/571114948.db2.gz ZTSUMHXBMLBMSL-GJRBHXFNSA-N 0 0 401.557 2.912 50 10 biogenic HFCARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+]Cc3ccc4c(c3)OCO4)c2oc1=O ZINC000008764552 571114959 /nfs/dbraw/zinc/11/49/59/571114959.db2.gz JZCGNVVMQXTBEE-UHFFFAOYSA-N 0 0 411.410 2.541 50 10 biogenic HFCARN C[C@@H](CN1CCOCC1)OC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000039930376 571134902 /nfs/dbraw/zinc/13/49/02/571134902.db2.gz UUPWSRNQSDOMNN-KRWDZBQOSA-N 0 0 407.466 2.658 50 10 HFCARN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000008970991 571197221 /nfs/dbraw/zinc/19/72/21/571197221.db2.gz IYYNZPXXJZTZMD-KMTKGMGQSA-N 0 0 412.536 2.608 50 10 HFCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(CN2CCCC2=O)c1 ZINC000012554107 132363443 /nfs/dbraw/zinc/36/34/43/132363443.db2.gz HEYMYUUKSYLAOB-UHFFFAOYSA-N 0 0 407.514 2.918 50 10 HFCARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1 ZINC000004140084 535228745 /nfs/dbraw/zinc/22/87/45/535228745.db2.gz VDMYBMZYVVGDKM-NRFANRHFSA-N 0 0 407.470 2.895 50 10 HFCARN CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000006076119 535425362 /nfs/dbraw/zinc/42/53/62/535425362.db2.gz OXUFRRPSUGLALZ-WYMLVPIESA-N 0 0 400.529 2.906 50 10 HFCARN CCNc1cc(N2CCN(C(=O)OCC)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006664462 535523149 /nfs/dbraw/zinc/52/31/49/535523149.db2.gz AYXZSIFBRUKMDO-UHFFFAOYSA-N 0 0 422.485 2.755 50 10 HFCARN COc1cc(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1O ZINC000001147936 557209129 /nfs/dbraw/zinc/20/91/29/557209129.db2.gz RJGINOAWQKSZOO-QGZVFWFLSA-N 0 0 401.850 2.999 50 10 HFCARN COCCN1C(=O)/C(=C2\c3cc(Br)ccc3N(C)C2=O)SC1=S ZINC000002279777 557334068 /nfs/dbraw/zinc/33/40/68/557334068.db2.gz XDHFJJASWSRCIS-QXMHVHEDSA-N 0 0 413.318 2.643 50 10 HFCARN COC(=O)C1=C(C(=O)OC)C2(O[C@H]1c1ccccc1C)C(=O)c1ccccc1C2=O ZINC000004145090 557519858 /nfs/dbraw/zinc/51/98/58/557519858.db2.gz SHZLIYLKFPWZHZ-SFHVURJKSA-N 0 0 406.390 2.527 50 10 HFCARN CCOC(=O)CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000004808566 557599534 /nfs/dbraw/zinc/59/95/34/557599534.db2.gz CSXPKESEKCPDMM-GXDHUFHOSA-N 0 0 411.501 2.867 50 10 HFCARN O=C1/C(=C/c2cccc3nccnc23)SC(=S)N1CCCN1CCOCC1 ZINC000013735818 558588633 /nfs/dbraw/zinc/58/86/33/558588633.db2.gz WAAGJFLCOKUSTK-SSZFMOIBSA-N 0 0 400.529 2.553 50 10 HFCARN O=C(CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000004474735 558599735 /nfs/dbraw/zinc/59/97/35/558599735.db2.gz ZIKBQBCBOLMQQO-UHFFFAOYSA-N 0 0 405.431 2.623 50 10 HFCARN CCNc1nc2nnc(SCC(=O)Nc3c(C)cccc3C)n2c(NCC)n1 ZINC000004570518 558742730 /nfs/dbraw/zinc/74/27/30/558742730.db2.gz GJDOYRIVHHPKAL-UHFFFAOYSA-N 0 0 400.512 2.731 50 10 HFCARN CCN(CCCO)CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000072308848 558771722 /nfs/dbraw/zinc/77/17/22/558771722.db2.gz OMKFDMWVCGKOAW-UHFFFAOYSA-N 0 0 400.862 2.758 50 10 HFCARN Cc1nc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1 ZINC000016134985 558773369 /nfs/dbraw/zinc/77/33/69/558773369.db2.gz PCBDOVMGOOIZHA-UHFFFAOYSA-N 0 0 409.465 2.824 50 10 HFCARN Cc1ccccc1N1C(=O)C(=CNC[C@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)[N-]C1=S ZINC000110149790 558782805 /nfs/dbraw/zinc/78/28/05/558782805.db2.gz YSCGFPRCRZYIKV-FHOQTYKMSA-N 0 0 415.559 2.794 50 10 HFCARN CCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)ccc1Cl ZINC000004644283 558983259 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558593718 /nfs/dbraw/zinc/59/37/18/558593718.db2.gz DXKHHSHODSWOLV-ATVHPVEESA-N 0 0 408.545 2.627 50 10 HFCARN COc1cccc(/C=C2\SC(=S)N(CCCN3CCOCC3)C2=O)c1OC ZINC000013811239 558595808 /nfs/dbraw/zinc/59/58/08/558595808.db2.gz DKDRUFBSDIDDQY-SSZFMOIBSA-N 0 0 408.545 2.627 50 10 HFCARN CCOC(=O)c1csc(N2N=C(c3ccc(O)cc3)C[C@@]2(O)C(F)(F)F)n1 ZINC000004478282 558601378 /nfs/dbraw/zinc/60/13/78/558601378.db2.gz SBXZRISDFLRENN-OAHLLOKOSA-N 0 0 401.366 2.891 50 10 HFCARN Cc1cc(C(=O)NCCc2nnc3ccccn32)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000028484125 558701570 /nfs/dbraw/zinc/70/15/70/558701570.db2.gz XWFRSPNCEUULGC-UHFFFAOYSA-N 0 0 417.469 2.881 50 10 HFCARN COc1cc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)ccc1O ZINC000016677565 558798930 /nfs/dbraw/zinc/79/89/30/558798930.db2.gz CRWDNQXTFWLAEF-YBEGLDIGSA-N 0 0 400.481 2.876 50 10 HFCARN COC(=O)c1c(NC=C2C(=O)NC(=S)NC2=O)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000017112760 558822765 /nfs/dbraw/zinc/82/27/65/558822765.db2.gz ZAMIMLJGVUASHV-VIFPVBQESA-N 0 0 421.544 2.512 50 10 HFCARN COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)c1 ZINC000005477745 560594802 /nfs/dbraw/zinc/59/48/02/560594802.db2.gz KKFVXEHYGDUCSD-GDNBJRDFSA-N 0 0 401.469 2.645 50 10 HFCARN CCOc1ccccc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000005485901 560595777 /nfs/dbraw/zinc/59/57/77/560595777.db2.gz OWVMEBXLNSELIC-IBGZPJMESA-N 0 0 416.543 2.981 50 10 HFCARN COc1ccc(N2C(=O)[C@H]3[C@H]4C=Cc5cc(OC)ccc5N4[C@@H](C(C)=O)[C@H]3C2=O)cc1 ZINC000103461751 560842462 /nfs/dbraw/zinc/84/24/62/560842462.db2.gz BMVXYLWZOGBKRZ-MLNNCEHLSA-N 0 0 418.449 2.683 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3cc4c(nc5ccccn5c4=O)s3)CC2)cc1 ZINC000096347279 568737867 /nfs/dbraw/zinc/73/78/67/568737867.db2.gz CMHZJFYUNBUCAJ-UHFFFAOYSA-N 0 0 420.494 2.880 50 10 HFCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc2ncnc(N3CCCC3)c2c1 ZINC000096399936 568749276 /nfs/dbraw/zinc/74/92/76/568749276.db2.gz RXHXIFBIDCJRDA-UHFFFAOYSA-N 0 0 417.513 2.997 50 10 HFCARN CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3cccnc3)C2=O)ccc1O ZINC000000969836 568758797 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537080051 /nfs/dbraw/zinc/08/00/51/537080051.db2.gz GAAVUCMIAJHFOQ-OAQYLSRUSA-N 0 0 422.485 2.798 50 10 HFCARN COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000000684733 557058008 /nfs/dbraw/zinc/05/80/08/557058008.db2.gz LPSCIHSRLIWPOA-UHFFFAOYSA-N 0 0 411.410 2.932 50 10 HFCARN COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000001036674 557151210 /nfs/dbraw/zinc/15/12/10/557151210.db2.gz JJVJOGXAYTZBKJ-UHFFFAOYSA-N 0 0 416.437 2.982 50 10 HFCARN CN1C(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N(C)C1=S ZINC000001185909 557233860 /nfs/dbraw/zinc/23/38/60/557233860.db2.gz LDIZICDPXGEELU-UHFFFAOYSA-N 0 0 411.439 2.773 50 10 HFCARN COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000001764852 557285306 /nfs/dbraw/zinc/28/53/06/557285306.db2.gz GWNLHWNVDDBTNC-KAMYIIQDSA-N 0 0 418.544 2.753 50 10 HFCARN CCOC(=O)[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)C1 ZINC000002256169 557331841 /nfs/dbraw/zinc/33/18/41/557331841.db2.gz SXQBEJSRJACLTG-FMNVXAMXSA-N 0 0 404.488 2.949 50 10 HFCARN CCOc1cc(/C=C2\C(=N)N3C=C(C)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000034869621 557478669 /nfs/dbraw/zinc/47/86/69/557478669.db2.gz OUVWOPULSLAFOO-UELMBQOKSA-N 0 0 407.473 2.591 50 10 HFCARN CN(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000004116640 557515844 /nfs/dbraw/zinc/51/58/44/557515844.db2.gz XNCQGBUYALYWMM-FCEWJHQRSA-N 0 0 407.392 2.857 50 10 HFCARN CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000005524205 557659508 /nfs/dbraw/zinc/65/95/08/557659508.db2.gz FIUBVGWQXFVHQA-SDNWHVSQSA-N 0 0 400.529 2.824 50 10 HFCARN CCNC(=O)COc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1OC ZINC000023218707 558543025 /nfs/dbraw/zinc/54/30/25/558543025.db2.gz KXADNVWABYENOF-BOPFTXTBSA-N 0 0 403.504 2.713 50 10 HFCARN O=C1/C(=C\c2cnc3ccccc3n2)SC(=S)N1CCCN1CCOCC1 ZINC000013683956 558568306 /nfs/dbraw/zinc/56/83/06/558568306.db2.gz BXABVGQUIBFNRB-SFQUDFHCSA-N 0 0 400.529 2.553 50 10 HFCARN COc1ccc(/C=C2\C(=O)N(C)C(=S)N(c3ccccc3)C2=O)c(OC)c1OC ZINC000013775179 558592294 /nfs/dbraw/zinc/59/22/94/558592294.db2.gz UYWBBSAGTASWBO-NTCAYCPXSA-N 0 0 412.467 2.886 50 10 HFCARN COc1ccc(N2CCN(C(=O)CCSc3nnc(-c4ccc[nH]4)o3)CC2)cc1 ZINC000026112542 558655517 /nfs/dbraw/zinc/65/55/17/558655517.db2.gz HSDXGYNERBRYIN-UHFFFAOYSA-N 0 0 413.503 2.904 50 10 HFCARN CN(C)c1ccc2c(c1)OCCN2CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000072308887 558771730 /nfs/dbraw/zinc/77/17/30/558771730.db2.gz XIKPVMYKVCZHKY-UHFFFAOYSA-N 0 0 412.881 2.824 50 10 HFCARN Cc1ccccc1N1C(=O)C(=CNC[C@@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)[N-]C1=S ZINC000110149795 558782697 /nfs/dbraw/zinc/78/26/97/558782697.db2.gz YSCGFPRCRZYIKV-CPMBLSPHSA-N 0 0 415.559 2.794 50 10 HFCARN CN1CCCc2cc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)ccc21 ZINC000071850257 558835458 /nfs/dbraw/zinc/83/54/58/558835458.db2.gz PHBSXOBEIBGZGJ-SFHVURJKSA-N 0 0 419.572 2.600 50 10 HFCARN O=C(CN1CCN(Cc2ccc(F)cc2)C1=O)NCc1ccc(N2CCCC2)cc1 ZINC000097138565 558996713 /nfs/dbraw/zinc/99/67/13/558996713.db2.gz ALQMVXLTDYIIRL-UHFFFAOYSA-N 0 0 410.493 2.980 50 10 HFCARN CCN(CC)c1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)cc1 ZINC000004905457 559199770 /nfs/dbraw/zinc/19/97/70/559199770.db2.gz NCGPNBZCMPPEQA-JCOXHHPGSA-N 0 0 419.532 2.544 50 10 HFCARN Cc1cc(C)c2c(N)c(C(=O)OCC(=O)N3CCO[C@@H]4CCCC[C@H]43)sc2n1 ZINC000050781084 559274317 /nfs/dbraw/zinc/27/43/17/559274317.db2.gz QORHEZBPORESSQ-ZIAGYGMSSA-N 0 0 403.504 2.822 50 10 HFCARN N=C1/C(=C/c2coc3ccccc3c2=O)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000005388101 560580006 /nfs/dbraw/zinc/58/00/06/560580006.db2.gz DDKMPFRITQIRIG-ZSCJGDHMSA-N 0 0 401.407 2.855 50 10 HFCARN CCNc1nc2nnc(SCC(=O)N(CC)C3CCCCC3)n2c(NCC)n1 ZINC000003299001 560592700 /nfs/dbraw/zinc/59/27/00/560592700.db2.gz ICKBTVXUBRCGBI-UHFFFAOYSA-N 0 0 406.560 2.656 50 10 HFCARN Cc1cc(C(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c(C)n1-c1ccccc1 ZINC000102269871 560809504 /nfs/dbraw/zinc/80/95/04/560809504.db2.gz QENTUAOALFXVJG-KDURUIRLSA-N 0 0 422.481 2.995 50 10 HFCARN CCN1c2ccccc2/C(=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)C1=O ZINC000033291342 568512986 /nfs/dbraw/zinc/51/29/86/568512986.db2.gz BRFLYMCWUYDJKY-FOCLMDBBSA-N 0 0 409.492 2.970 50 10 HFCARN CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)o2)N2CCOCC2)cc1 ZINC000020603897 568636067 /nfs/dbraw/zinc/63/60/67/568636067.db2.gz ORTAZHZEWKHLKN-INIZCTEOSA-N 0 0 422.323 2.911 50 10 HFCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(Cl)c2)N2CCOCC2)cc1 ZINC000021262938 568685682 /nfs/dbraw/zinc/68/56/82/568685682.db2.gz BLNURWFFBBUNDG-HXUWFJFHSA-N 0 0 423.966 2.758 50 10 HFCARN Cn1c2c(cn3c2[C@@H](c2cc(Cl)ccc2O)Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000021659197 568735185 /nfs/dbraw/zinc/73/51/85/568735185.db2.gz HKSNOQPAHJHKIV-QGZVFWFLSA-N 0 0 408.845 2.902 50 10 HFCARN Cc1ccc2c(c1)[nH]c(=O)c1c(C(=O)NCc3ccc(N4CCCCC4)cc3)nnn12 ZINC000096397730 568746354 /nfs/dbraw/zinc/74/63/54/568746354.db2.gz RUVCHMADQQYABV-UHFFFAOYSA-N 0 0 416.485 2.800 50 10 HFCARN CCOc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)cc1 ZINC000015732624 568982800 /nfs/dbraw/zinc/98/28/00/568982800.db2.gz WPMVLQNJSCOXAI-UHFFFAOYSA-N 0 0 411.443 2.807 50 10 HFCARN CC1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C)C2=O)CC1 ZINC000001464536 568989783 /nfs/dbraw/zinc/98/97/83/568989783.db2.gz RXTDCHDINNUTLH-SDNWHVSQSA-N 0 0 400.529 2.762 50 10 HFCARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000245236684 569055270 /nfs/dbraw/zinc/05/52/70/569055270.db2.gz VCKVUEVUZHRPNV-ZSTWQFLISA-N 0 0 416.433 2.839 50 10 HFCARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(C)C(=O)NC(C)C ZINC000035963364 569068935 /nfs/dbraw/zinc/06/89/35/569068935.db2.gz CHISRVRSDUCTRR-LJQANCHMSA-N 0 0 411.506 2.761 50 10 HFCARN O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCCC[C@H]1CCO ZINC000006660989 569085079 /nfs/dbraw/zinc/08/50/79/569085079.db2.gz CCJIQGYHVUDYHV-CNYBTUBUSA-N 0 0 408.520 2.790 50 10 HFCARN Cc1cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000006787854 569122217 /nfs/dbraw/zinc/12/22/17/569122217.db2.gz FLIIJECAZHIRRH-UHFFFAOYSA-N 0 0 407.348 2.716 50 10 HFCARN COc1ccc([C@H]2CC(=O)NC(NC(=O)c3cccc(Cl)c3)=N2)c(OC)c1OC ZINC000006817940 569138779 /nfs/dbraw/zinc/13/87/79/569138779.db2.gz BYOQTXLSZMPKLP-CQSZACIVSA-N 0 0 417.849 2.713 50 10 HFCARN COC(=O)C1=CN(c2cc(OC)c(OC)c(OC)c2)c2ccccc2S1(=O)=O ZINC000064979142 569140759 /nfs/dbraw/zinc/14/07/59/569140759.db2.gz IIYCXNMVWBJXKT-UHFFFAOYSA-N 0 0 405.428 2.652 50 10 HFCARN O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000006886612 569169676 /nfs/dbraw/zinc/16/96/76/569169676.db2.gz UMFLXUHPXQUGLQ-UHFFFAOYSA-N 0 0 401.374 2.963 50 10 HFCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nnc(C)o4)cs3)CC2)cc1 ZINC000065098593 569176796 /nfs/dbraw/zinc/17/67/96/569176796.db2.gz GDSYRJPKZAQQSA-UHFFFAOYSA-N 0 0 420.516 2.626 50 10 HFCARN CC(C)(C(N)=O)N1CCN(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)CC1 ZINC000252677071 569319712 /nfs/dbraw/zinc/31/97/12/569319712.db2.gz YAOKHOGEHWCIIL-UHFFFAOYSA-N 0 0 408.506 2.922 50 10 HFCARN COC(=O)C[C@@H](c1ccco1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253408660 569366283 /nfs/dbraw/zinc/36/62/83/569366283.db2.gz KYOSAQNSPQKDQA-HNNXBMFYSA-N 0 0 413.426 2.804 50 10 biogenic HFCARN COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc21 ZINC000013986943 569397912 /nfs/dbraw/zinc/39/79/12/569397912.db2.gz XNBRWUQWSKXMPW-UHFFFAOYSA-N 0 0 406.508 2.520 50 10 investigational HFCARN Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCOCC1 ZINC000013008367 569406850 /nfs/dbraw/zinc/40/68/50/569406850.db2.gz UMYLIXNGGJQPHE-HSZRJFAPSA-N 0 0 423.557 2.946 50 10 HFCARN Cc1cc(C(=O)CN2CCN(CC(=O)N(C)C)CC2)c(C)n1-c1ccc(C)c(C)c1 ZINC000028729535 571037779 /nfs/dbraw/zinc/03/77/79/571037779.db2.gz YRESYVOGXHMXBL-UHFFFAOYSA-N 0 0 410.562 2.599 50 10 HFCARN O=C(NCc1ccc(N2CCC(CO)CC2)cc1)c1ccc2c(c1)NC(=O)CS2 ZINC000040150209 571198541 /nfs/dbraw/zinc/19/85/41/571198541.db2.gz JWCLZSNYXMRNMT-UHFFFAOYSA-N 0 0 411.527 2.870 50 10 HFCARN COc1ccc(C(=O)NN2C(=O)/C(=C3/C(=O)Nc4ccccc43)SC2=S)cc1 ZINC000009234414 571240024 /nfs/dbraw/zinc/24/00/24/571240024.db2.gz HRANDYOXEHJLMM-PFONDFGASA-N 0 0 411.464 2.564 50 10 HFCARN CC(=O)N1CCCc2cc(S(=O)(=O)N(C)Cc3ccc(N(C)C)cc3)ccc21 ZINC000012773347 132366923 /nfs/dbraw/zinc/36/69/23/132366923.db2.gz PGIBDNKBNPJAOR-UHFFFAOYSA-N 0 0 401.532 2.872 50 10 HFCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N21 ZINC000032961222 521631022 /nfs/dbraw/zinc/63/10/22/521631022.db2.gz CVDUSWMDWOCPEK-DDRPPYOZSA-N 0 0 414.468 2.958 50 10 HFCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=N)N21 ZINC000020205712 525099006 /nfs/dbraw/zinc/09/90/06/525099006.db2.gz FPLZEVPGZLIKLT-GHZHVEGCSA-N 0 0 418.431 2.707 50 10 HFCARN Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCc3ccc(N4CCOCC4)cc3)c12 ZINC000036616682 527684232 /nfs/dbraw/zinc/68/42/32/527684232.db2.gz NCQJVTMHIPZHLC-UHFFFAOYSA-N 0 0 405.502 2.921 50 10 HFCARN COCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)C(=O)N(c2ccccc2)C1=O ZINC000004545334 536852619 /nfs/dbraw/zinc/85/26/19/536852619.db2.gz ZHNKXMJGGDIEPM-AQTBWJFISA-N 0 0 410.426 2.729 50 10 HFCARN COC(=O)CN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)SC1=S ZINC000001213362 557244524 /nfs/dbraw/zinc/24/45/24/557244524.db2.gz MSFIDAOGTXQGGE-BJMVGYQFSA-N 0 0 418.290 2.538 50 10 HFCARN Cc1cccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000022733547 557807372 /nfs/dbraw/zinc/80/73/72/557807372.db2.gz RKOIUBAYLCIFKV-QHCPKHFHSA-N 0 0 409.530 2.556 50 10 HFCARN CC1=NN(c2cccc(C)c2)C(=O)C1=CNc1cc2c(cc1N(C)C)n(C)c(=O)n2C ZINC000009189880 557826804 /nfs/dbraw/zinc/82/68/04/557826804.db2.gz QGZFSAVTNDFGTR-LGMDPLHJSA-N 0 0 418.501 2.970 50 10 HFCARN CC(NCCN1CCOCC1)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000019943943 558314510 /nfs/dbraw/zinc/31/45/10/558314510.db2.gz BXEHZVUXJKYRLP-FXBPSFAMSA-N 0 0 408.477 2.772 50 10 HFCARN Cc1cccc(N2C(=O)[N-]C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)c1 ZINC000019996196 558317456 /nfs/dbraw/zinc/31/74/56/558317456.db2.gz QDQCCACLNLPTBV-QNGOZBTKSA-N 0 0 418.497 2.716 50 10 HFCARN O=C1[N-]C(=O)N(C2CCCCCC2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000020502830 558380946 /nfs/dbraw/zinc/38/09/46/558380946.db2.gz 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CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000004961923 132297094 /nfs/dbraw/zinc/29/70/94/132297094.db2.gz YMYSPXFEXQIONX-UHFFFAOYSA-N 0 0 420.469 2.766 50 10 HFCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCCn1nc2ccccn2c1=O ZINC000031845482 523081973 /nfs/dbraw/zinc/08/19/73/523081973.db2.gz AYFLCEKELCTCNT-UHFFFAOYSA-N 0 0 423.498 2.943 50 10 HFCARN C[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000043730161 524234256 /nfs/dbraw/zinc/23/42/56/524234256.db2.gz ARKDICXRIRCYMI-GWMPIMTBSA-N 0 0 416.524 2.589 50 10 HFCARN CN1C(=O)C(=Cc2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O ZINC000008856464 536305715 /nfs/dbraw/zinc/30/57/15/536305715.db2.gz FFLMZWBIQGLOHZ-UHFFFAOYSA-N 0 0 420.425 2.591 50 10 HFCARN O=C(NN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000002285294 557334407 /nfs/dbraw/zinc/33/44/07/557334407.db2.gz WHIGFMGDZUQFMR-NTEUORMPSA-N 0 0 401.425 2.847 50 10 HFCARN COc1ccc(N2CCN(Cc3cccc(C(=O)NC[C@@H]4CCCO4)c3)CC2)cc1 ZINC000034684238 557387242 /nfs/dbraw/zinc/38/72/42/557387242.db2.gz UZLCSNXRLDJQMT-QHCPKHFHSA-N 0 0 409.530 2.926 50 10 HFCARN O=C(CN1C(=O)N/C(=C\c2ccc(N3CCCC3)c(F)c2)C1=O)Nc1ccccc1 ZINC000002830321 557397740 /nfs/dbraw/zinc/39/77/40/557397740.db2.gz RHUDKSFUIQYFNF-AQTBWJFISA-N 0 0 408.433 2.957 50 10 HFCARN CCOC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 ZINC000004498118 557560227 /nfs/dbraw/zinc/56/02/27/557560227.db2.gz NWCIEIWXPGSOKS-PDGQHHTCSA-N 0 0 418.453 2.860 50 10 HFCARN CCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000022665950 557715532 /nfs/dbraw/zinc/71/55/32/557715532.db2.gz YQNLQCOGARQAPK-JOCHJYFZSA-N 0 0 417.575 2.667 50 10 HFCARN COc1ccc(OCCOc2cccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2)cc1 ZINC000002977562 557777032 /nfs/dbraw/zinc/77/70/32/557777032.db2.gz DGEKFWIUHVMRRX-UHFFFAOYSA-N 0 0 410.426 2.587 50 10 HFCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cc2c(cc1N(C)C)n(C)c(=O)n2C ZINC000009189879 557826889 /nfs/dbraw/zinc/82/68/89/557826889.db2.gz FBOPVYTXIOZRKB-VBKFSLOCSA-N 0 0 422.464 2.801 50 10 HFCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000009311347 557836162 /nfs/dbraw/zinc/83/61/62/557836162.db2.gz PQLFQXNYRICORF-UHFFFAOYSA-N 0 0 417.284 2.942 50 10 HFCARN CCC(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(OC)cc2)CC1 ZINC000022851389 557839366 /nfs/dbraw/zinc/83/93/66/557839366.db2.gz LTWKQZKRJCCLFU-HXUWFJFHSA-N 0 0 411.502 2.813 50 10 HFCARN COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCCN3CCOCC3)C2=O)cc1 ZINC000019921413 558307219 /nfs/dbraw/zinc/30/72/19/558307219.db2.gz FVNCHDQDIXZGEG-PYCFMQQDSA-N 0 0 420.513 2.642 50 10 HFCARN COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(C[NH2+]Cc3ccncc3)c2oc1=O ZINC000020624266 558394646 /nfs/dbraw/zinc/39/46/46/558394646.db2.gz HRVPJLZHIDOLAH-UHFFFAOYSA-N 0 0 402.834 2.861 50 10 HFCARN CSc1cccc(-n2c(C)cc(C(=O)CN3CCN(S(C)(=O)=O)CC3)c2C)c1 ZINC000024508619 558599777 /nfs/dbraw/zinc/59/97/77/558599777.db2.gz RGCSRDITGGOHLF-UHFFFAOYSA-N 0 0 421.588 2.576 50 10 HFCARN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1ccccc1 ZINC000013899436 558601003 /nfs/dbraw/zinc/60/10/03/558601003.db2.gz SRRASOXAEDNRDJ-UHFFFAOYSA-N 0 0 424.453 2.977 50 10 HFCARN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)NC3=NCCS3)C2=O)cc1 ZINC000027530558 558674063 /nfs/dbraw/zinc/67/40/63/558674063.db2.gz LCCJLMVSQAVMDC-UKTHLTGXSA-N 0 0 407.542 2.506 50 10 HFCARN CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2C)cc1 ZINC000005128587 559248892 /nfs/dbraw/zinc/24/88/92/559248892.db2.gz JQEUWLXXLUAKPI-UHFFFAOYSA-N 0 0 409.442 2.705 50 10 HFCARN COc1ccc(N2CCN(C(=O)[C@H](NC(=O)c3cccs3)C(C)C)CC2)cc1 ZINC000008726269 560637876 /nfs/dbraw/zinc/63/78/76/560637876.db2.gz RTQCKVLTSPFCOL-LJQANCHMSA-N 0 0 401.532 2.860 50 10 HFCARN COc1ccc(N2CCN(C(=O)COc3cccnc3Br)CC2)cc1 ZINC000048312193 568437794 /nfs/dbraw/zinc/43/77/94/568437794.db2.gz INPZKUGBUSQERW-UHFFFAOYSA-N 0 0 406.280 2.580 50 10 HFCARN CNC(=O)C1CCN(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1 ZINC000024781935 568463092 /nfs/dbraw/zinc/46/30/92/568463092.db2.gz SIIKWMVKLDTKAG-UHFFFAOYSA-N 0 0 411.502 2.506 50 10 HFCARN CN(C)c1ccc([C@@H](CNC(=O)c2cc3ccccc3oc2=O)N2CCOCC2)cc1 ZINC000020603873 568636082 /nfs/dbraw/zinc/63/60/82/568636082.db2.gz QGUIDONELZMWND-OAQYLSRUSA-N 0 0 421.497 2.662 50 10 HFCARN COc1ccc(-c2noc(NCCN3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000020861605 568645970 /nfs/dbraw/zinc/64/59/70/568645970.db2.gz NDZRRWCLYIBHOK-UHFFFAOYSA-N 0 0 409.490 2.988 50 10 HFCARN C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000226910844 568698989 /nfs/dbraw/zinc/69/89/89/568698989.db2.gz AGRVXJMTWJFGAI-AOIWGVFYSA-N 0 0 407.580 2.772 50 10 HFCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002896994 568815043 /nfs/dbraw/zinc/81/50/43/568815043.db2.gz PRBBHVUBBQMAMQ-UHFFFAOYSA-N 0 0 413.411 2.937 50 10 HFCARN COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000057050707 568823664 /nfs/dbraw/zinc/82/36/64/568823664.db2.gz NMRBKFCDYOFQSK-UHFFFAOYSA-N 0 0 422.485 2.724 50 10 HFCARN Cc1cc(C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000012548786 568851807 /nfs/dbraw/zinc/85/18/07/568851807.db2.gz PJXIAMDZVXMOTN-IRXDYDNUSA-N 0 0 406.438 2.957 50 10 HFCARN CCS(=O)(=O)N[C@@H](C)[C@@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000004061790 568881435 /nfs/dbraw/zinc/88/14/35/568881435.db2.gz SBVZRXRXBYHMNK-JXFKEZNVSA-N 0 0 423.604 2.948 50 10 HFCARN COc1ccccc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000004163976 568918331 /nfs/dbraw/zinc/91/83/31/568918331.db2.gz JKCZWIPVAFHEQT-GOSISDBHSA-N 0 0 402.516 2.591 50 10 HFCARN CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000012750166 568937914 /nfs/dbraw/zinc/93/79/14/568937914.db2.gz MMFHLFKVZVHWAJ-UHFFFAOYSA-N 0 0 407.448 2.973 50 10 HFCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc1OC ZINC000004140151 568946182 /nfs/dbraw/zinc/94/61/82/568946182.db2.gz NTEPGJXULAFPAQ-GDNBJRDFSA-N 0 0 415.496 2.939 50 10 HFCARN O=C(C1=CN(c2cccc(F)c2)c2cc(F)ccc2S1(=O)=O)N1CCOCC1 ZINC000065096340 569176357 /nfs/dbraw/zinc/17/63/57/569176357.db2.gz SKXNLJNRZXTFPQ-UHFFFAOYSA-N 0 0 406.410 2.590 50 10 HFCARN Cc1noc(-c2ccc(-n3ncc(C(=O)NCc4ccc(N(C)C)cc4)c3C)nc2)n1 ZINC000065251398 569206592 /nfs/dbraw/zinc/20/65/92/569206592.db2.gz YFEUOQVSYQEMOX-UHFFFAOYSA-N 0 0 417.473 2.930 50 10 HFCARN CC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1ccccc1O)N2 ZINC000065297929 569219303 /nfs/dbraw/zinc/21/93/03/569219303.db2.gz XFNZWBKENNZWII-LJQANCHMSA-N 0 0 407.470 2.983 50 10 biogenic HFCARN COc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(OC)c1OC ZINC000009209776 571236891 /nfs/dbraw/zinc/23/68/91/571236891.db2.gz FRGNZTFLSYAUTP-IPJGKCBESA-N 0 0 423.454 2.775 50 10 HFCARN CCCn1c2nc(-c3ccc(N4CCCCC4)cc3)n(CCOC)c2c(=O)[nH]c1=O ZINC000009467146 571261116 /nfs/dbraw/zinc/26/11/16/571261116.db2.gz KKWLLJMVVUMMFG-UHFFFAOYSA-N 0 0 411.506 2.600 50 10 HFCARN COc1ccccc1N1CCN(S(=O)(=O)c2c3nsnc3ccc2C)CC1 ZINC000002833594 132258195 /nfs/dbraw/zinc/25/81/95/132258195.db2.gz PEXFGQOCFDVAPI-UHFFFAOYSA-N 0 0 404.517 2.519 50 10 HFCARN COc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc(OC)c1OC ZINC000012562736 132363984 /nfs/dbraw/zinc/36/39/84/132363984.db2.gz CGMXKQLLAOSTAL-UHFFFAOYSA-N 0 0 400.475 2.821 50 10 HFCARN COC(=O)c1c(C)c(C)sc1NC(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000035414142 132801844 /nfs/dbraw/zinc/80/18/44/132801844.db2.gz URAXAUJAKZZLOS-UHFFFAOYSA-N 0 0 417.531 2.921 50 10 HFCARN COCCN1C(=O)/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC1=S ZINC000020310819 523785323 /nfs/dbraw/zinc/78/53/23/523785323.db2.gz HKOLBCPJEQNXHR-LGMDPLHJSA-N 0 0 415.540 2.919 50 10 HFCARN CCS(=O)(=O)N1CCC(C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)CC1 ZINC000012564238 535665746 /nfs/dbraw/zinc/66/57/46/535665746.db2.gz JTDLHDFLIDBDEA-UHFFFAOYSA-N 0 0 407.580 2.697 50 10 HFCARN COc1ccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)cc1 ZINC000006780593 536677790 /nfs/dbraw/zinc/67/77/90/536677790.db2.gz RADRVSKIIHLWRV-UHFFFAOYSA-N 0 0 423.513 2.858 50 10 HFCARN COc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000005049939 536682163 /nfs/dbraw/zinc/68/21/63/536682163.db2.gz XCQUKPXGWXRIMA-UHFFFAOYSA-N 0 0 405.838 2.984 50 10 HFCARN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1OC ZINC000001090150 557177242 /nfs/dbraw/zinc/17/72/42/557177242.db2.gz GCUFVKJZTPFXSN-XNTDXEJSSA-N 0 0 401.469 2.645 50 10 HFCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1ccccc1 ZINC000002120073 557315935 /nfs/dbraw/zinc/31/59/35/557315935.db2.gz CHWNRMCKWGOVGS-UHFFFAOYSA-N 0 0 410.426 2.587 50 10 HFCARN CN(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000004116638 557515791 /nfs/dbraw/zinc/51/57/91/557515791.db2.gz XNCQGBUYALYWMM-GJYPPUQNSA-N 0 0 407.392 2.857 50 10 HFCARN CN(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000004116637 557515828 /nfs/dbraw/zinc/51/58/28/557515828.db2.gz XNCQGBUYALYWMM-MDZRGWNJSA-N 0 0 407.392 2.857 50 10 HFCARN CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCOc1ccc(C)cc1 ZINC000002992724 557779706 /nfs/dbraw/zinc/77/97/06/557779706.db2.gz BRDVRBFADRFJCO-UHFFFAOYSA-N 0 0 410.426 2.601 50 10 HFCARN COc1ccc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(OC)c1OC ZINC000008453084 557791187 /nfs/dbraw/zinc/79/11/87/557791187.db2.gz LLGNRBRETHKWSH-XDWVVYBHSA-N 0 0 414.365 2.894 50 10 HFCARN COc1ccc([C@H](c2cc3c(cc2O)OCO3)N2CCOCC2)c(OC)c1OC ZINC000019908704 558305816 /nfs/dbraw/zinc/30/58/16/558305816.db2.gz OYYIBFSKJVCFSP-LJQANCHMSA-N 0 0 403.431 2.568 50 10 HFCARN O=C(NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000013465300 558533337 /nfs/dbraw/zinc/53/33/37/558533337.db2.gz JTOBIXHGVZBYBU-ZSOIEALJSA-N 0 0 401.425 2.847 50 10 HFCARN COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c1 ZINC000013712501 558576783 /nfs/dbraw/zinc/57/67/83/558576783.db2.gz KWGPPQZZMPWZPL-YBEGLDIGSA-N 0 0 416.480 2.956 50 10 HFCARN CCOc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(OCC)cc2)CN=3)cc1 ZINC000013809742 558595286 /nfs/dbraw/zinc/59/52/86/558595286.db2.gz JLGWMMXHIWIQKL-MOSHPQCFSA-N 0 0 409.511 2.591 50 10 HFCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)NC3CCCC3)C2=O)cc1OC ZINC000027530628 558674081 /nfs/dbraw/zinc/67/40/81/558674081.db2.gz HIKCSIOZGJCIOR-MHWRWJLKSA-N 0 0 406.529 2.964 50 10 HFCARN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015218761 558728291 /nfs/dbraw/zinc/72/82/91/558728291.db2.gz IQOLOUFGWPZJLY-SMOZNVCYSA-N 0 0 422.481 2.707 50 10 HFCARN COc1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1NC(C)=O ZINC000030419118 558729934 /nfs/dbraw/zinc/72/99/34/558729934.db2.gz VHFNTXGLCIVMJN-UHFFFAOYSA-N 0 0 403.504 2.732 50 10 HFCARN COc1ccc(-c2c3c(nc4nc(N)[nH]c(=O)c42)-c2ccccc2C3=O)cc1OC ZINC000017028406 558812135 /nfs/dbraw/zinc/81/21/35/558812135.db2.gz ROBKLHXTNJWHSO-UHFFFAOYSA-N 0 0 400.394 2.796 50 10 HFCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cccc(OS(C)(=O)=O)c3)C2=N)S1 ZINC000004725405 558926292 /nfs/dbraw/zinc/92/62/92/558926292.db2.gz FKZLOLHVCKUEQT-JADYNCEHSA-N 0 0 406.489 2.834 50 10 HFCARN C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000065365230 558976104 /nfs/dbraw/zinc/97/61/04/558976104.db2.gz UDIMEFSCBYRTTJ-KRWDZBQOSA-N 0 0 407.580 2.772 50 10 HFCARN COC(=O)c1cc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)ccc1Cl ZINC000004644281 558983230 /nfs/dbraw/zinc/98/32/30/558983230.db2.gz JEFKXQGXIZANKA-UHFFFAOYSA-N 0 0 402.790 2.820 50 10 HFCARN COC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 ZINC000033293975 559047249 /nfs/dbraw/zinc/04/72/49/559047249.db2.gz MBXBZXIHGLBFQG-WOJGMQOQSA-N 0 0 410.401 2.803 50 10 HFCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCC(=O)N1CCCC1 ZINC000033545586 559209462 /nfs/dbraw/zinc/20/94/62/559209462.db2.gz FQFJQAFQPDQAOB-WJDWOHSUSA-N 0 0 406.529 2.918 50 10 HFCARN Cc1cc(C)c2c(N)c(C(=O)OCC(=O)N3CCO[C@@H]4CCCC[C@@H]43)sc2n1 ZINC000050781082 559274342 /nfs/dbraw/zinc/27/43/42/559274342.db2.gz QORHEZBPORESSQ-UONOGXRCSA-N 0 0 403.504 2.822 50 10 HFCARN CC1=C2[C@H](CCS2(=O)=O)[C@]2([S@@](=O)C(C)C)C(=O)c3ccccc3C(=O)[C@@H]2C1 ZINC000033901690 559290602 /nfs/dbraw/zinc/29/06/02/559290602.db2.gz MPDJTMAICNXNSF-UJJNPSRESA-N 0 0 406.525 2.690 50 10 biogenic HFCARN O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCCn1ccnc1 ZINC000005209151 560538834 /nfs/dbraw/zinc/53/88/34/560538834.db2.gz BEVIENIODDZCMI-VBKFSLOCSA-N 0 0 418.519 2.820 50 10 HFCARN CN(C)c1ccc(CNC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1 ZINC000007328258 568479090 /nfs/dbraw/zinc/47/90/90/568479090.db2.gz AAGBFWSIMXWFJH-UHFFFAOYSA-N 0 0 415.291 2.541 50 10 HFCARN COc1ccc([C@H]2CC(=O)NC(NC(=O)c3cccc(Br)c3)=N2)cc1 ZINC000020849738 568645027 /nfs/dbraw/zinc/64/50/27/568645027.db2.gz MLVMOGFXZOTVAY-OAHLLOKOSA-N 0 0 402.248 2.805 50 10 HFCARN C[C@@H](CCc1ccccc1)NC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[nH]n21 ZINC000021537496 568712795 /nfs/dbraw/zinc/71/27/95/568712795.db2.gz CSDXTVNTZNUZJL-AWEZNQCLSA-N 0 0 423.498 2.907 50 10 HFCARN CCOc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000021932630 568761806 /nfs/dbraw/zinc/76/18/06/568761806.db2.gz MZHPMJBFQSSCKZ-QHCPKHFHSA-N 0 0 411.546 2.884 50 10 HFCARN COc1ccc(N2CCN(CCNS(=O)(=O)c3cc(C)c(C)cc3C)CC2)cc1 ZINC000056997529 568822778 /nfs/dbraw/zinc/82/27/78/568822778.db2.gz IDRBTJLXAMJSSI-UHFFFAOYSA-N 0 0 417.575 2.721 50 10 HFCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NS(C)(=O)=O)CC2)cc1 ZINC000004061786 568881409 /nfs/dbraw/zinc/88/14/09/568881409.db2.gz QQPYIFKXZFUBPW-BEFAXECRSA-N 0 0 409.577 2.558 50 10 HFCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c(OC)c1 ZINC000001251634 568908789 /nfs/dbraw/zinc/90/87/89/568908789.db2.gz WNWSQICDCIOAIP-SXGWCWSVSA-N 0 0 416.480 2.956 50 10 HFCARN CCN(CCO)C(=O)CCCN1C(=O)/C(=C/c2cccc(OC)c2)SC1=S ZINC000004174734 568948493 /nfs/dbraw/zinc/94/84/93/568948493.db2.gz KUERDHJMZISURK-SSZFMOIBSA-N 0 0 408.545 2.517 50 10 HFCARN CN(C)c1ccc(CNC(=O)[C@H]2CCCN(c3nnc(-n4cccc4)s3)C2)cc1 ZINC000015728158 568978866 /nfs/dbraw/zinc/97/88/66/568978866.db2.gz KWHXWFBEQPWDER-KRWDZBQOSA-N 0 0 410.547 2.928 50 10 HFCARN O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)C1 ZINC000524730810 569051692 /nfs/dbraw/zinc/05/16/92/569051692.db2.gz YFKGRARFJATMAK-CABCVRRESA-N 0 0 404.466 2.768 50 10 biogenic HFCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(C)cc1)C(=O)C1CC1 ZINC000035960321 569068723 /nfs/dbraw/zinc/06/87/23/569068723.db2.gz NNZYXDNOFYMAJU-QFIPXVFZSA-N 0 0 422.529 2.896 50 10 HFCARN CCOC(=O)c1csc(N2N=C(c3ccccc3O)C[C@@]2(O)C(F)(F)F)n1 ZINC000006595282 569068896 /nfs/dbraw/zinc/06/88/96/569068896.db2.gz MBSJXOLOQJGGMB-OAHLLOKOSA-N 0 0 401.366 2.891 50 10 HFCARN CCN(CC)c1ccc(CN(Cc2ccco2)C(=O)COC)c(OS(C)(=O)=O)c1 ZINC000006709577 569095612 /nfs/dbraw/zinc/09/56/12/569095612.db2.gz MVDHRWZWHRVLGE-UHFFFAOYSA-N 0 0 424.519 2.639 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3ccc(-n4nnc5cccnc54)cc3)CC2)cc1 ZINC000064896380 569118540 /nfs/dbraw/zinc/11/85/40/569118540.db2.gz VPQTWJPHNMGLJM-UHFFFAOYSA-N 0 0 414.469 2.787 50 10 HFCARN COc1ccc(CNC(=O)C2=C3CCCN3c3ccccc3S2(=O)=O)c(OC)c1 ZINC000065239769 569203454 /nfs/dbraw/zinc/20/34/54/569203454.db2.gz FRGPKNGADUOSDW-UHFFFAOYSA-N 0 0 414.483 2.619 50 10 HFCARN COc1ccc(N2CCN(C(=O)Cn3cc(-c4ccc(F)cc4)oc3=O)CC2)cc1 ZINC000065255623 569207825 /nfs/dbraw/zinc/20/78/25/569207825.db2.gz LZOUVKXVSNSYQA-UHFFFAOYSA-N 0 0 411.433 2.605 50 10 HFCARN CCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cccc(OC)c1O ZINC000007428411 569238630 /nfs/dbraw/zinc/23/86/30/569238630.db2.gz PTFBDSROAWIWGB-QGZVFWFLSA-N 0 0 417.487 2.860 50 10 HFCARN C[C@]1(C(=O)NCc2ccc(N3CCC(CO)CC3)cc2)Cc2ccccc2C(=O)O1 ZINC000170631759 569250935 /nfs/dbraw/zinc/25/09/35/569250935.db2.gz HVUNGCJMYYJHST-XMMPIXPASA-N 0 0 408.498 2.683 50 10 HFCARN CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O ZINC000014099577 569258487 /nfs/dbraw/zinc/25/84/87/569258487.db2.gz UVYHRIYHSBDVKM-UHFFFAOYSA-N 0 0 401.532 2.872 50 10 HFCARN CN1CCCc2cc([C@@H](CNC(=O)Cc3ccc(F)cc3)N3CCOCC3)ccc21 ZINC000013008311 569406880 /nfs/dbraw/zinc/40/68/80/569406880.db2.gz XPNGVBZGOZGMSE-HSZRJFAPSA-N 0 0 411.521 2.940 50 10 HFCARN Cc1cc(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)n1-c1ccccc1F ZINC000040058039 571146033 /nfs/dbraw/zinc/14/60/33/571146033.db2.gz GZOIFIKOOOFIMO-UHFFFAOYSA-N 0 0 421.432 2.771 50 10 HFCARN CN(C)c1ccc(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)cc1[N+](=O)[O-] ZINC000040150314 571198856 /nfs/dbraw/zinc/19/88/56/571198856.db2.gz PRFMUAQFJGDIBZ-UHFFFAOYSA-N 0 0 416.453 2.691 50 10 HFCARN CC(C)[C@@H](C(=O)NCCCn1ccnc1)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009187714 571235191 /nfs/dbraw/zinc/23/51/91/571235191.db2.gz KKFHNFQJJWMKQL-SFKKXYGYSA-N 0 0 418.544 2.908 50 10 HFCARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000009376937 571252904 /nfs/dbraw/zinc/25/29/04/571252904.db2.gz QADRYKNRKNWYDF-HSZRJFAPSA-N 0 0 423.469 2.769 50 10 HFCARN C[C@@H]1C[C@@H](C)CCN1c1ccc([N+](=O)[O-])cc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000004181710 132272572 /nfs/dbraw/zinc/27/25/72/132272572.db2.gz OSLHCEMJDUDVQZ-QWHCGFSZSA-N 0 0 400.435 2.653 50 10 HFCARN COc1ccc(N2CCN(S(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)CC2)cc1 ZINC000004661332 132281167 /nfs/dbraw/zinc/28/11/67/132281167.db2.gz XXLAEFAPMKKSHM-KKSFZXQISA-N 0 0 406.548 2.542 50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)COc3cc(C)cc(C)c3)CC2)cc1 ZINC000007794271 132325862 /nfs/dbraw/zinc/32/58/62/132325862.db2.gz UYQJDDVDLHRHPZ-UHFFFAOYSA-N 0 0 412.486 2.583 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)nc3n(c4=O)CCCC3)CC2)cc1 ZINC000015677451 132462028 /nfs/dbraw/zinc/46/20/28/132462028.db2.gz APAZBVRPYFUHDT-UHFFFAOYSA-N 0 0 418.497 2.704 50 10 HFCARN CCOC(=O)C1=C(CN2CCCc3cc(OC)ccc32)NC(=O)N[C@@H]1c1ccco1 ZINC000032853389 520511702 /nfs/dbraw/zinc/51/17/02/520511702.db2.gz XKVGKYHHZHVVKP-HXUWFJFHSA-N 0 0 411.458 2.912 50 10 HFCARN C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000072437869 525173411 /nfs/dbraw/zinc/17/34/11/525173411.db2.gz NWAQFAOLADTIEQ-HKUYNNGSSA-N 0 0 407.580 2.772 50 10 HFCARN COc1cccc(C(=O)NC2=N[C@H](c3ccc(Br)cc3)CC(=O)N2)c1 ZINC000020135642 525812183 /nfs/dbraw/zinc/81/21/83/525812183.db2.gz SALOOHBUDHQTTC-HNNXBMFYSA-N 0 0 402.248 2.805 50 10 HFCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(I)c1O ZINC000000994429 557137039 /nfs/dbraw/zinc/13/70/39/557137039.db2.gz VDECGHQPSPIHBS-WEVVVXLNSA-N 0 0 407.254 2.884 50 10 HFCARN COCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=S ZINC000002953902 557430655 /nfs/dbraw/zinc/43/06/55/557430655.db2.gz LAFWBOSVIGBNTR-XFFZJAGNSA-N 0 0 421.281 2.844 50 10 HFCARN Cc1cc(C=O)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000003201912 557455937 /nfs/dbraw/zinc/45/59/37/557455937.db2.gz NQAYLNCLTVAQDW-UHFFFAOYSA-N 0 0 417.531 2.528 50 10 HFCARN CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004116899 557516225 /nfs/dbraw/zinc/51/62/25/557516225.db2.gz XYGRBMNOQNLRAZ-FQEVSTJZSA-N 0 0 416.543 2.981 50 10 HFCARN CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000006304739 557698620 /nfs/dbraw/zinc/69/86/20/557698620.db2.gz KDDNQSZZWWJVHA-HXUWFJFHSA-N 0 0 400.504 2.822 50 10 HFCARN Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000022666074 557715726 /nfs/dbraw/zinc/71/57/26/557715726.db2.gz VYPNGXSHICXQOY-HXUWFJFHSA-N 0 0 421.538 2.552 50 10 HFCARN CN1CCc2cc([C@H](CNC(=O)c3c(F)cccc3F)N3CCOCC3)ccc21 ZINC000022733261 557807077 /nfs/dbraw/zinc/80/70/77/557807077.db2.gz BMGVKPJJZHRCCD-FQEVSTJZSA-N 0 0 401.457 2.760 50 10 HFCARN Cc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022733541 557807344 /nfs/dbraw/zinc/80/73/44/557807344.db2.gz SWIZDSHDAJNQCQ-QFIPXVFZSA-N 0 0 409.530 2.556 50 10 HFCARN COc1cc(C)cc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1O ZINC000023508425 558560498 /nfs/dbraw/zinc/56/04/98/558560498.db2.gz RKACTIITEDPEJY-MDWZMJQESA-N 0 0 402.516 2.828 50 10 HFCARN CC(C)OCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O ZINC000013714263 558577955 /nfs/dbraw/zinc/57/79/55/558577955.db2.gz RKBSYSVCWNARFG-KAMYIIQDSA-N 0 0 418.544 2.753 50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(OC(F)F)c3)CC2)cc1 ZINC000004504007 558615894 /nfs/dbraw/zinc/61/58/94/558615894.db2.gz WOVQJMHWKWPPEW-UHFFFAOYSA-N 0 0 420.412 2.802 50 10 HFCARN CCNc1nc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c(NCC)n1 ZINC000004570530 558742655 /nfs/dbraw/zinc/74/26/55/558742655.db2.gz VAXQHCFGNSQUQN-UHFFFAOYSA-N 0 0 406.903 2.767 50 10 HFCARN CCNc1nc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2c(NCC)n1 ZINC000004570507 558742667 /nfs/dbraw/zinc/74/26/67/558742667.db2.gz XWHZXZTYFCAYRI-UHFFFAOYSA-N 0 0 406.903 2.767 50 10 HFCARN O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000013645149 558849798 /nfs/dbraw/zinc/84/97/98/558849798.db2.gz CWNFOYBAHBGDQX-HBZGRHIISA-N 0 0 418.359 2.837 50 10 HFCARN Oc1ccc(C2N3CC4(c5ccccc5)CN2CC(c2ccccc2)(C3)C4O)c(O)c1 ZINC000019332222 558868775 /nfs/dbraw/zinc/86/87/75/558868775.db2.gz ZPQDPXOLOQOQRW-UHFFFAOYSA-N 0 0 414.505 2.978 50 10 HFCARN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C(=O)NC1=S ZINC000004676668 558888824 /nfs/dbraw/zinc/88/88/24/558888824.db2.gz JABFFQXEZZRCBC-BOPFTXTBSA-N 0 0 411.483 2.527 50 10 HFCARN CNC(=O)c1ccc2c(c1S(=O)(=O)c1ccccc1)C(=O)c1ccccc1C2=O ZINC000004694297 558904073 /nfs/dbraw/zinc/90/40/73/558904073.db2.gz QPSLRTCTXSWGCO-UHFFFAOYSA-N 0 0 405.431 2.654 50 10 HFCARN COc1ccc(N2CCN(c3nnc(SCC(=O)NC(C)(C)C)s3)CC2)cc1 ZINC000023140037 559020086 /nfs/dbraw/zinc/02/00/86/559020086.db2.gz IRPDVKLRULFQHU-UHFFFAOYSA-N 0 0 421.592 2.880 50 10 HFCARN CCOC(=O)[C@H](C)Sc1nnc(N2CCN(c3ccc(OC)cc3)CC2)s1 ZINC000023140030 559020118 /nfs/dbraw/zinc/02/01/18/559020118.db2.gz JQNAIEOTWKUUPF-ZDUSSCGKSA-N 0 0 408.549 2.917 50 10 HFCARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)N(CCO)c1ccccc1 ZINC000004745559 559046553 /nfs/dbraw/zinc/04/65/53/559046553.db2.gz STRZWHLWBNTDMV-DTQAZKPQSA-N 0 0 402.497 2.896 50 10 HFCARN COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000096446217 560559808 /nfs/dbraw/zinc/55/98/08/560559808.db2.gz ADUXQQWRCAKSLW-MHWRWJLKSA-N 0 0 400.481 2.965 50 10 HFCARN Cc1cc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)ccc1F ZINC000048988562 568444070 /nfs/dbraw/zinc/44/40/70/568444070.db2.gz ZSPCEVDQVFGGAG-UHFFFAOYSA-N 0 0 402.447 2.760 50 10 HFCARN C[C@@H]1CN(c2ccc(CNC(=O)c3c(N)cccc3[N+](=O)[O-])cc2F)C[C@@H](C)O1 ZINC000095468169 568625147 /nfs/dbraw/zinc/62/51/47/568625147.db2.gz STJPBKBHKFWSBY-CHWSQXEVSA-N 0 0 402.426 2.860 50 10 HFCARN COc1ccc(N2CCN(C(=O)Cn3ccc4c3cccc4NC(C)=O)CC2)cc1 ZINC000096116589 568696197 /nfs/dbraw/zinc/69/61/97/568696197.db2.gz WMFDOMPJKTZQKT-UHFFFAOYSA-N 0 0 406.486 2.957 50 10 HFCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2OC)cc1 ZINC000000979277 568760180 /nfs/dbraw/zinc/76/01/80/568760180.db2.gz PUMJTIJBKSSADH-ATVHPVEESA-N 0 0 422.437 2.673 50 10 HFCARN CC(=O)NN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000001028481 568763848 /nfs/dbraw/zinc/76/38/48/568763848.db2.gz CYHRFWRZWCXLEC-MSUUIHNZSA-N 0 0 409.492 2.856 50 10 HFCARN C[C@@H]1CCCN(C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)C1 ZINC000012536127 568845498 /nfs/dbraw/zinc/84/54/98/568845498.db2.gz UOOOUAOFUYLQGM-CYBMUJFWSA-N 0 0 419.459 2.973 50 10 HFCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccco3)c3cccnc3)CC2)cc1 ZINC000058136068 568890277 /nfs/dbraw/zinc/89/02/77/568890277.db2.gz DAGNHOLWQXGCRY-NRFANRHFSA-N 0 0 406.486 2.977 50 10 HFCARN O=C(C1=CN(c2cc(F)cc(F)c2)c2cc(F)ccc2S1(=O)=O)N1CCOCC1 ZINC000035527528 569043921 /nfs/dbraw/zinc/04/39/21/569043921.db2.gz WNBILCRQUVMHAG-UHFFFAOYSA-N 0 0 424.400 2.730 50 10 HFCARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NCc1cccs1 ZINC000006428074 569048739 /nfs/dbraw/zinc/04/87/39/569048739.db2.gz NDJVPMXRFYMUGE-UHFFFAOYSA-N 0 0 405.431 2.997 50 10 HFCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCCC[C@@H]3CCO)C2=O)cc1 ZINC000006660417 569083099 /nfs/dbraw/zinc/08/30/99/569083099.db2.gz MTBVITPHKYAJGU-UHVIJJLKSA-N 0 0 420.556 2.660 50 10 HFCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cnn(C)c3)C2=O)c(C)n1-c1cccc(C)c1 ZINC000089686083 569262445 /nfs/dbraw/zinc/26/24/45/569262445.db2.gz RFQTUEQPECHGEJ-QHCPKHFHSA-N 0 0 419.485 2.786 50 10 HFCARN COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 ZINC000008846776 571125749 /nfs/dbraw/zinc/12/57/49/571125749.db2.gz DMMQKWMXYCRFOG-MFOYZWKCSA-N 0 0 424.453 2.980 50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)Cc3c[nH]c4ccccc34)CC2)cc1 ZINC000006384147 132310630 /nfs/dbraw/zinc/31/06/30/132310630.db2.gz YYAUCSWAZWPKGA-UHFFFAOYSA-N 0 0 407.470 2.611 50 10 HFCARN Cc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000010963504 132346963 /nfs/dbraw/zinc/34/69/63/132346963.db2.gz ZRXQBIHANBHFRF-UHFFFAOYSA-N 0 0 401.532 2.905 50 10 HFCARN CCOC(=O)N=c1[nH]c(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)cs1 ZINC000012440450 132360263 /nfs/dbraw/zinc/36/02/63/132360263.db2.gz ONZSLJLNBITCIH-UHFFFAOYSA-N 0 0 404.492 2.611 50 10 HFCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000012517438 132361462 /nfs/dbraw/zinc/36/14/62/132361462.db2.gz ZCOGAXUIKVANCF-UHFFFAOYSA-N 0 0 402.520 2.988 50 10 HFCARN CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)C[C@@H](C(C)C)OC3 ZINC000013152785 132454791 /nfs/dbraw/zinc/45/47/91/132454791.db2.gz BPYATQKIMLKCMF-AWEZNQCLSA-N 0 0 405.520 2.989 50 10 HFCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccccc4)o3)C2=N)S1 ZINC000020208208 521630092 /nfs/dbraw/zinc/63/00/92/521630092.db2.gz OCFMSGJRDBKBJN-UTNUYKLDSA-N 0 0 414.468 2.958 50 10 HFCARN COc1cc(OC)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)c1 ZINC000020603755 522855080 /nfs/dbraw/zinc/85/50/80/522855080.db2.gz JSPBNJBILIOPJO-JOCHJYFZSA-N 0 0 413.518 2.573 50 10 HFCARN COc1cccc([C@@H]2CC(c3ccccc3O)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000032955226 524113840 /nfs/dbraw/zinc/11/38/40/524113840.db2.gz LVNPIDNYQGEBPA-IBGZPJMESA-N 0 0 409.486 2.969 50 10 biogenic HFCARN Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000032826931 526217263 /nfs/dbraw/zinc/21/72/63/526217263.db2.gz YKQROCSASJDBMK-UHFFFAOYSA-N 0 0 416.437 2.853 50 10 HFCARN CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1cc(Br)ccc1O ZINC000001203593 557240112 /nfs/dbraw/zinc/24/01/12/557240112.db2.gz NMYZNYMHIKVQDI-CQSZACIVSA-N 0 0 411.277 2.978 50 10 HFCARN CN1C(=O)C(=Cc2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N(C)C1=O ZINC000001211239 557243408 /nfs/dbraw/zinc/24/34/08/557243408.db2.gz ZKSWPFHAIVKYPA-UHFFFAOYSA-N 0 0 416.437 2.714 50 10 HFCARN CCOC(=O)C(Cc1ccc(Oc2ccc(N)cc2)cc1)(NC(C)=O)C(=O)OCC ZINC000002893341 557424094 /nfs/dbraw/zinc/42/40/94/557424094.db2.gz IJVFXSWZIGFGNZ-UHFFFAOYSA-N 0 0 414.458 2.605 50 10 HFCARN CN(C)c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)cc1 ZINC000002916918 557426571 /nfs/dbraw/zinc/42/65/71/557426571.db2.gz RVVNRNNKMZEVPH-AUWJEWJLSA-N 0 0 401.289 2.680 50 10 HFCARN O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000004060238 557508182 /nfs/dbraw/zinc/50/81/82/557508182.db2.gz ZTIBWFMJEMTBIF-VSGQEEOTSA-N 0 0 400.456 2.749 50 10 HFCARN COc1ccc(C2=NN(c3ccccc3)C(=O)C2=C(C)NCCN2CCOCC2)cc1 ZINC000019920958 558307142 /nfs/dbraw/zinc/30/71/42/558307142.db2.gz KQUPDPPEOQNEKL-PYCFMQQDSA-N 0 0 420.513 2.642 50 10 HFCARN CC(C)c1ccc(N2C(=O)C(=CNCC[NH+]3CCCCC3)C(=O)[N-]C2=S)cc1 ZINC000019995892 558317654 /nfs/dbraw/zinc/31/76/54/558317654.db2.gz FDZUORHMEBHEDR-NBVRZTHBSA-N 0 0 400.548 2.517 50 10 HFCARN CCN(CC)c1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000013370572 558531027 /nfs/dbraw/zinc/53/10/27/558531027.db2.gz GNJFJQCABOOTGA-CNYBTUBUSA-N 0 0 410.586 2.921 50 10 HFCARN COC(=O)c1c(NC=C2C(=O)NC(=S)NC2=O)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000017112762 558822794 /nfs/dbraw/zinc/82/27/94/558822794.db2.gz ZAMIMLJGVUASHV-SECBINFHSA-N 0 0 421.544 2.512 50 10 HFCARN CCOc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)c1 ZINC000018323402 558835529 /nfs/dbraw/zinc/83/55/29/558835529.db2.gz KZCSHZIEENIVTI-OAQYLSRUSA-N 0 0 409.486 2.548 50 10 HFCARN COc1cccc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c1OC ZINC000004942282 559213484 /nfs/dbraw/zinc/21/34/84/559213484.db2.gz ZWQMYCYRINQTLZ-ZROIWOOFSA-N 0 0 401.469 2.645 50 10 HFCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NC[C@H]1CCCO1 ZINC000004999653 559226253 /nfs/dbraw/zinc/22/62/53/559226253.db2.gz IUCGFQPQSLRQSM-FDIDITGRSA-N 0 0 414.487 2.605 50 10 HFCARN CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O ZINC000033721092 559236892 /nfs/dbraw/zinc/23/68/92/559236892.db2.gz JRYRRGMFSSEWJD-OYLFLEFRSA-N 0 0 424.449 2.996 50 10 HFCARN COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccccn3)SC2=S)cc1OC ZINC000083314491 560544028 /nfs/dbraw/zinc/54/40/28/560544028.db2.gz GLRYGHPGXCAZBY-GDNBJRDFSA-N 0 0 401.469 2.645 50 10 HFCARN C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000106231845 560733702 /nfs/dbraw/zinc/73/37/02/560733702.db2.gz WJHJXTQQGBICKH-IRXDYDNUSA-N 0 0 407.580 2.772 50 10 HFCARN CCCOC(=O)c1ccc(NC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)cc1 ZINC000048020271 568431839 /nfs/dbraw/zinc/43/18/39/568431839.db2.gz FKHZYNZMPQWGEU-UHFFFAOYSA-N 0 0 410.474 2.511 50 10 HFCARN O=C1NC(=S)NC(=O)C1=CC=Cc1coc2cc(Br)ccc2c1=O ZINC000005763921 568454782 /nfs/dbraw/zinc/45/47/82/568454782.db2.gz GGAZMNFRBIIGDJ-OWOJBTEDSA-N 0 0 405.229 2.866 50 10 HFCARN COc1ccc2c3c(n(CCN4CCCC4=O)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404422 568492393 /nfs/dbraw/zinc/49/23/93/568492393.db2.gz NAFIKGAQGTYQPQ-UHFFFAOYSA-N 0 0 418.449 2.853 50 10 biogenic HFCARN CN(C)CCS(=O)(=O)c1ccccc1C(=O)N1CCSC2(CCCCC2)C1 ZINC000095453216 568615617 /nfs/dbraw/zinc/61/56/17/568615617.db2.gz HFNWZJJCPOBPFO-UHFFFAOYSA-N 0 0 410.605 2.914 50 10 HFCARN Cc1nc(C(=O)NCc2ccc(N3CCC(CO)CC3)cc2)nn1-c1ccc(F)cc1 ZINC000040150208 568625014 /nfs/dbraw/zinc/62/50/14/568625014.db2.gz FLRZKHGQMBQKJO-UHFFFAOYSA-N 0 0 423.492 2.854 50 10 HFCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(Cl)c2)N2CCOCC2)cc1 ZINC000021262942 568685757 /nfs/dbraw/zinc/68/57/57/568685757.db2.gz BLNURWFFBBUNDG-FQEVSTJZSA-N 0 0 423.966 2.758 50 10 HFCARN CCOc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000021932624 568761772 /nfs/dbraw/zinc/76/17/72/568761772.db2.gz MZHPMJBFQSSCKZ-HSZRJFAPSA-N 0 0 411.546 2.884 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3cnn4c3nc(C)cc4C(F)F)CC2)cc1 ZINC000001003094 568762192 /nfs/dbraw/zinc/76/21/92/568762192.db2.gz WGJJJTQXXQIFDT-UHFFFAOYSA-N 0 0 401.417 2.946 50 10 HFCARN O=c1oc2c(ccc([O-])c2C[NH+](CCO)CCO)cc1-c1nc2ccccc2s1 ZINC000001155598 568774901 /nfs/dbraw/zinc/77/49/01/568774901.db2.gz JPUPOZFSPRTBRC-UHFFFAOYSA-N 0 0 412.467 2.562 50 10 biogenic HFCARN COc1ccc(N2CCN(CCNS(=O)(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000056997536 568822727 /nfs/dbraw/zinc/82/27/27/568822727.db2.gz NPTICDWELQPSAX-UHFFFAOYSA-N 0 0 415.968 2.511 50 10 HFCARN CCN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000005857822 568826064 /nfs/dbraw/zinc/82/60/64/568826064.db2.gz QTRBJYBPJZBYAY-LQELWAHVSA-N 0 0 416.528 2.507 50 10 HFCARN COc1ccc(N(CCC(N)=O)CC(=O)Nc2ccc(Br)cc2F)cc1 ZINC000012589963 568867913 /nfs/dbraw/zinc/86/79/13/568867913.db2.gz XJJPHHOSYINMPK-UHFFFAOYSA-N 0 0 424.270 2.917 50 10 HFCARN NS(=O)(=O)c1ccc(NNC(=S)Nc2ccc(SC(F)F)cc2)cc1 ZINC000003276869 568871186 /nfs/dbraw/zinc/87/11/86/568871186.db2.gz DNKCYXINZAYPMA-UHFFFAOYSA-N 0 0 404.489 2.962 50 10 HFCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)cc1 ZINC000001248718 568908599 /nfs/dbraw/zinc/90/85/99/568908599.db2.gz NZQINWSIZKNAIO-SXGWCWSVSA-N 0 0 416.480 2.956 50 10 HFCARN CN(C)c1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1 ZINC000031829090 568933390 /nfs/dbraw/zinc/93/33/90/568933390.db2.gz RUDKMYZVMSRQMB-HMMYKYKNSA-N 0 0 421.457 2.737 50 10 aggregator HFCARN COc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1 ZINC000031829087 568933448 /nfs/dbraw/zinc/93/34/48/568933448.db2.gz YQJFOUSSQAUVOY-XMHGGMMESA-N 0 0 408.414 2.679 50 10 HFCARN COc1ccc(/C=C2\SC(=S)N(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)C2=O)cc1 ZINC000004084703 568939889 /nfs/dbraw/zinc/93/98/89/568939889.db2.gz LFHCADNUECKUHZ-WTYWISTRSA-N 0 0 402.497 2.987 50 10 HFCARN CCOC(=O)c1c(CO)n(C)c2cc(-c3cccnc3)c(O)c(Cn3ccnc3)c21 ZINC000085393597 568985160 /nfs/dbraw/zinc/98/51/60/568985160.db2.gz UJVDTUMEDUYDQN-UHFFFAOYSA-N 0 0 406.442 2.860 50 10 HFCARN COc1ccc(N2CCN(C(=O)COc3ccccc3-c3nc(C)no3)CC2)cc1 ZINC000035528350 569044027 /nfs/dbraw/zinc/04/40/27/569044027.db2.gz JZLWCQLSIVBWTC-UHFFFAOYSA-N 0 0 408.458 2.781 50 10 HFCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NC4CC4)[C@@H]3C2)cc1 ZINC000035871667 569064097 /nfs/dbraw/zinc/06/40/97/569064097.db2.gz 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/nfs/dbraw/zinc/08/52/73/569085273.db2.gz ZTFPZJLQHQBUDH-UHVIJJLKSA-N 0 0 420.556 2.660 50 10 HFCARN CC[C@@H](C)N(Cc1ccc(N(CC)CC)cc1OS(C)(=O)=O)C(=O)COC ZINC000006723036 569099905 /nfs/dbraw/zinc/09/99/05/569099905.db2.gz LJSKHKPMPUPKAC-OAHLLOKOSA-N 0 0 400.541 2.645 50 10 HFCARN COc1ccc(N2CCN(c3ncc(C(=O)Nc4ccccc4)c(N)n3)CC2)cc1 ZINC000065154636 569187852 /nfs/dbraw/zinc/18/78/52/569187852.db2.gz UKJNDRGAEJOHMX-UHFFFAOYSA-N 0 0 404.474 2.646 50 10 HFCARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O ZINC000002369575 569388706 /nfs/dbraw/zinc/38/87/06/569388706.db2.gz KIWGHUJUTJFDAD-OWBHPGMISA-N 0 0 418.544 2.754 50 10 HFCARN Cc1ccc(C)n1-c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1 ZINC000040158371 571205034 /nfs/dbraw/zinc/20/50/34/571205034.db2.gz BIWGVIABPJIZLL-UHFFFAOYSA-N 0 0 423.494 2.798 50 10 HFCARN CC(C)CN1C(=O)/C(=C/N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000032046727 519719035 /nfs/dbraw/zinc/71/90/35/519719035.db2.gz CLVCRHPFKAICSM-PDGQHHTCSA-N 0 0 419.572 2.891 50 10 HFCARN Cc1cc(C(=O)CN2CCc3ccccc3C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000040161463 526208806 /nfs/dbraw/zinc/20/88/06/526208806.db2.gz SCMCQYXSUAYBJT-UHFFFAOYSA-N 0 0 423.538 2.983 50 10 HFCARN COc1ccc(N2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)cc1 ZINC000008028533 536677897 /nfs/dbraw/zinc/67/78/97/536677897.db2.gz SPTJYQMYPYXZDT-UHFFFAOYSA-N 0 0 420.513 2.761 50 10 HFCARN COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000002940423 536679520 /nfs/dbraw/zinc/67/95/20/536679520.db2.gz RKZKHLMRPVROJG-UHFFFAOYSA-N 0 0 402.516 2.516 50 10 HFCARN COc1ccc(N2CCN(CCCNc3c(=O)c(=O)c3-c3ccccc3)CC2)cc1 ZINC000006749165 536697118 /nfs/dbraw/zinc/69/71/18/536697118.db2.gz UTXPFHOZUVHYBN-UHFFFAOYSA-N 0 0 405.498 2.582 50 10 HFCARN COc1ccc(N2CCN(CCNS(=O)(=O)Cc3ccccc3Cl)CC2)cc1 ZINC000011900627 536699133 /nfs/dbraw/zinc/69/91/33/536699133.db2.gz RGTQLLZQNQUDGN-UHFFFAOYSA-N 0 0 423.966 2.590 50 10 HFCARN COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N2CCOCC2)cc1 ZINC000005945798 537080033 /nfs/dbraw/zinc/08/00/33/537080033.db2.gz GAAVUCMIAJHFOQ-NRFANRHFSA-N 0 0 422.485 2.798 50 10 HFCARN CCCN1C(=O)/C(=C/c2c(NCCCOC)nc3ccccn3c2=O)SC1=S ZINC000001856982 557292367 /nfs/dbraw/zinc/29/23/67/557292367.db2.gz HXCDQNHAXOHLKE-OWBHPGMISA-N 0 0 418.544 2.754 50 10 HFCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000002962482 557431624 /nfs/dbraw/zinc/43/16/24/557431624.db2.gz RVSHTIRVZIHMIC-XNTDXEJSSA-N 0 0 407.494 2.952 50 10 HFCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2Cl)N2CCOCC2)cc1 ZINC000022666047 557715697 /nfs/dbraw/zinc/71/56/97/557715697.db2.gz HSQCDYPWRWHACZ-LJQANCHMSA-N 0 0 423.966 2.758 50 10 HFCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2Cl)N2CCOCC2)cc1 ZINC000022666052 557715734 /nfs/dbraw/zinc/71/57/34/557715734.db2.gz HSQCDYPWRWHACZ-IBGZPJMESA-N 0 0 423.966 2.758 50 10 HFCARN CCc1cc(C)cc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)c1 ZINC000002945935 557773574 /nfs/dbraw/zinc/77/35/74/557773574.db2.gz XIZMQNPINHZAAR-UHFFFAOYSA-N 0 0 410.495 2.930 50 10 HFCARN COC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(OCC(=O)Nc2ccccc2OC)cc1 ZINC000097406740 557793817 /nfs/dbraw/zinc/79/38/17/557793817.db2.gz PUMJTIJBKSSADH-SFQUDFHCSA-N 0 0 422.437 2.673 50 10 HFCARN COC(=O)Cc1c(C)c2ccc(O)c(CNc3ccc(C(=O)OC)cc3)c2oc1=O ZINC000008742707 557803953 /nfs/dbraw/zinc/80/39/53/557803953.db2.gz HVMOMAOTYWRQSA-UHFFFAOYSA-N 0 0 411.410 2.921 50 10 HFCARN Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022733538 557807480 /nfs/dbraw/zinc/80/74/80/557807480.db2.gz SWIZDSHDAJNQCQ-JOCHJYFZSA-N 0 0 409.530 2.556 50 10 HFCARN COc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CCOCC2)c(OC)c1OC ZINC000019908707 558305958 /nfs/dbraw/zinc/30/59/58/558305958.db2.gz OYYIBFSKJVCFSP-IBGZPJMESA-N 0 0 403.431 2.568 50 10 HFCARN CCNc1nc2nnc(SCC(=O)Nc3ccc(CC)cc3)n2c(NCC)n1 ZINC000004570520 558742732 /nfs/dbraw/zinc/74/27/32/558742732.db2.gz JSVVSLZATDTHTJ-UHFFFAOYSA-N 0 0 400.512 2.676 50 10 HFCARN CN1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)CC1 ZINC000019618536 558946770 /nfs/dbraw/zinc/94/67/70/558946770.db2.gz QAZYEXLWIPDUQH-QINSGFPZSA-N 0 0 409.964 2.705 50 10 HFCARN CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccc(OC)c1O ZINC000408525813 559215656 /nfs/dbraw/zinc/21/56/56/559215656.db2.gz OCLMCXFEDSEQCR-KRWDZBQOSA-N 0 0 417.487 2.860 50 10 HFCARN Cc1ccccc1OCCn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 ZINC000005090830 559243817 /nfs/dbraw/zinc/24/38/17/559243817.db2.gz KMTWKYLPOSOZDA-UHFFFAOYSA-N 0 0 405.479 2.943 50 10 HFCARN COC(=O)C[C@@H](c1ccco1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413380 559250579 /nfs/dbraw/zinc/25/05/79/559250579.db2.gz BVFUWLLKYBOXNX-HNNXBMFYSA-N 0 0 413.426 2.804 50 10 HFCARN COc1ccc(OC)c(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)c1 ZINC000005357898 560569577 /nfs/dbraw/zinc/56/95/77/560569577.db2.gz ANTFOQPQDFYAGH-GDNBJRDFSA-N 0 0 403.232 2.928 50 10 HFCARN CC(=O)NCC1CCN(C(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1 ZINC000048357080 568441255 /nfs/dbraw/zinc/44/12/55/568441255.db2.gz BGQZBEQBDLHVEZ-UHFFFAOYSA-N 0 0 411.502 2.854 50 10 HFCARN COc1ccccc1C(=O)NC1=N[C@@H](c2ccc(Br)cc2)CC(=O)N1 ZINC000020135631 568589901 /nfs/dbraw/zinc/58/99/01/568589901.db2.gz WTYFGIUNCALFQL-CQSZACIVSA-N 0 0 402.248 2.805 50 10 HFCARN CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3c[nH]c4ccccc34)C(=N)N21 ZINC000020207284 568594233 /nfs/dbraw/zinc/59/42/33/568594233.db2.gz JRCLYVNADXUULJ-UZIRPGAUSA-N 0 0 401.473 2.568 50 10 HFCARN COc1cc(O)c(CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1OC ZINC000095446131 568611708 /nfs/dbraw/zinc/61/17/08/568611708.db2.gz NMLBACGRAFTPRY-UHFFFAOYSA-N 0 0 420.531 2.533 50 10 HFCARN Cc1cc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)ccc1F ZINC000020604103 568636141 /nfs/dbraw/zinc/63/61/41/568636141.db2.gz XQNDFHCUDFHDGB-OAQYLSRUSA-N 0 0 421.538 2.552 50 10 HFCARN COc1ccc(OC)c(-c2cc3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2=O)c1 ZINC000020612143 568637403 /nfs/dbraw/zinc/63/74/03/568637403.db2.gz GNEXXHHXMDNJNQ-UHFFFAOYSA-N 0 0 410.470 2.930 50 10 biogenic HFCARN COc1ccc(N2CCN(CCNc3nc(-c4cccc(OC)c4)no3)CC2)cc1 ZINC000021631240 568724896 /nfs/dbraw/zinc/72/48/96/568724896.db2.gz JOUFUROIERXRBJ-UHFFFAOYSA-N 0 0 409.490 2.988 50 10 HFCARN CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)c1N ZINC000021652142 568730005 /nfs/dbraw/zinc/73/00/05/568730005.db2.gz BQTCXGGFOLHWCR-UHFFFAOYSA-N 0 0 407.474 2.627 50 10 HFCARN CC(=O)N1c2ccc(S(=O)(=O)Nc3cccc(N4CCOCC4)c3)cc2C[C@H]1C ZINC000055679202 568781736 /nfs/dbraw/zinc/78/17/36/568781736.db2.gz PWVDESVVHPHQQC-OAHLLOKOSA-N 0 0 415.515 2.622 50 10 HFCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cccc(Cl)c1 ZINC000002776399 568931967 /nfs/dbraw/zinc/93/19/67/568931967.db2.gz QHBYROGOYFOWLR-UHFFFAOYSA-N 0 0 402.859 2.842 50 10 HFCARN COc1cc(OC)c(/C=C2/SC(N3CCOCC3)=NC2=O)cc1Br ZINC000001415644 568933949 /nfs/dbraw/zinc/93/39/49/568933949.db2.gz UXNCAHMBKISMEU-RIYZIHGNSA-N 0 0 413.293 2.769 50 10 HFCARN Nc1cccc(C(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1 ZINC000006045716 568981108 /nfs/dbraw/zinc/98/11/08/568981108.db2.gz UITLVASIJMLCKR-UHFFFAOYSA-N 0 0 400.390 2.840 50 10 HFCARN [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cc([N+](=O)[O-])cc(Br)c2[O-])N1 ZINC000575442880 569028056 /nfs/dbraw/zinc/02/80/56/569028056.db2.gz ATTKTGXSSXNTJR-ZDUSSCGKSA-N 0 0 403.196 2.909 50 10 HFCARN C[C@@H](C(=O)NCCCn1ccnc1)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000006660725 569084843 /nfs/dbraw/zinc/08/48/43/569084843.db2.gz DTTWFEBZPLEYEG-XDUBLRSXSA-N 0 0 418.519 2.818 50 10 HFCARN COc1ccc([C@H]2C[C@@H](C)N(C(=O)c3cc(NS(C)(=O)=O)ccc3O)C2)cc1 ZINC000170634678 569276091 /nfs/dbraw/zinc/27/60/91/569276091.db2.gz ZMXCMYWQKBJVJK-HIFRSBDPSA-N 0 0 404.488 2.791 50 10 HFCARN CNS(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1 ZINC000015219254 569320581 /nfs/dbraw/zinc/32/05/81/569320581.db2.gz JQTMDWPNVWTLSI-BOPFTXTBSA-N 0 0 404.879 2.967 50 10 HFCARN CN1C(=O)C(=CNc2nnc(-c3ccccc3)c(-c3ccccc3)n2)C(=O)N(C)C1=O ZINC000008511908 571067412 /nfs/dbraw/zinc/06/74/12/571067412.db2.gz XHGFBUARFFZESK-UHFFFAOYSA-N 0 0 414.425 2.552 50 10 HFCARN CN(C)c1ccc(CNC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 ZINC000040097281 571162271 /nfs/dbraw/zinc/16/22/71/571162271.db2.gz KJURLTMSWOJALZ-UHFFFAOYSA-N 0 0 410.927 2.978 50 10 HFCARN Cc1cc(=O)c(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)nn1-c1ccccc1 ZINC000010907762 132346813 /nfs/dbraw/zinc/34/68/13/132346813.db2.gz RWGDQOSHFRRLSK-UHFFFAOYSA-N 0 0 418.497 2.650 50 10 HFCARN CCOc1cccc(N2C(=O)C[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)c1 ZINC000000985999 521382905 /nfs/dbraw/zinc/38/29/05/521382905.db2.gz KZCSHZIEENIVTI-NRFANRHFSA-N 0 0 409.486 2.548 50 10 HFCARN O=c1oc2c(cc(Cl)c([O-])c2C[NH2+]CCCN2CCOCC2)c2c1CCCC2 ZINC000020591547 527498044 /nfs/dbraw/zinc/49/80/44/527498044.db2.gz AKWUXZQOWZJVGG-UHFFFAOYSA-N 0 0 406.910 2.843 50 10 HFCARN COc1ccc(N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1 ZINC000002654518 536681759 /nfs/dbraw/zinc/68/17/59/536681759.db2.gz ZYSDJGUPTAHTGP-UHFFFAOYSA-N 0 0 408.454 2.838 50 10 biogenic HFCARN CCN(CC)c1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000002281883 557334117 /nfs/dbraw/zinc/33/41/17/557334117.db2.gz GNJFJQCABOOTGA-KFXIKWRMSA-N 0 0 410.586 2.921 50 10 HFCARN CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C)C1=O ZINC000002376509 557342159 /nfs/dbraw/zinc/34/21/59/557342159.db2.gz MVNCGWWBBMLHIC-SDNWHVSQSA-N 0 0 418.544 2.672 50 10 HFCARN COc1ccc(N2CCN(Cc3cccc(C(=O)NC[C@H]4CCCO4)c3)CC2)cc1 ZINC000034684239 557387175 /nfs/dbraw/zinc/38/71/75/557387175.db2.gz UZLCSNXRLDJQMT-HSZRJFAPSA-N 0 0 409.530 2.926 50 10 HFCARN Cc1cc(/C=C/C(=O)N2CCN(CC(=O)NC3CC3)CC2)c(C)n1-c1ccccc1 ZINC000035306518 557505112 /nfs/dbraw/zinc/50/51/12/557505112.db2.gz SQYZMMSIMIWEAQ-DHZHZOJOSA-N 0 0 406.530 2.530 50 10 HFCARN NS(=O)(=O)c1ccc(CCN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1 ZINC000002699396 557741717 /nfs/dbraw/zinc/74/17/17/557741717.db2.gz NKGWGANHRSPBNZ-FOWTUZBSSA-N 0 0 404.538 2.778 50 10 HFCARN CCc1cc(C)cc(OCCOc2ccccc2C=C2C(=O)NC(=S)NC2=O)c1 ZINC000002947549 557773604 /nfs/dbraw/zinc/77/36/04/557773604.db2.gz DLVHLYYPRLZYBF-UHFFFAOYSA-N 0 0 410.495 2.930 50 10 HFCARN COc1ccc(CCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022733273 557807107 /nfs/dbraw/zinc/80/71/07/557807107.db2.gz JFWKUERBDXAPLT-DEOSSOPVSA-N 0 0 423.557 2.810 50 10 HFCARN CC(C)c1ccccc1NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000009233252 557830976 /nfs/dbraw/zinc/83/09/76/557830976.db2.gz VSEBGXQFTUMDJN-UHFFFAOYSA-N 0 0 423.494 2.742 50 10 HFCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc(C)on3)C2=O)cc1OC ZINC000011612147 558264538 /nfs/dbraw/zinc/26/45/38/558264538.db2.gz KOXRQJMTRHXIGH-RIYZIHGNSA-N 0 0 419.484 2.840 50 10 HFCARN O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000012174575 558342685 /nfs/dbraw/zinc/34/26/85/558342685.db2.gz CRUHVJLVWXDCNF-WBOGTDJTSA-N 0 0 418.359 2.837 50 10 HFCARN COC(=O)c1ccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1 ZINC000013765234 558591266 /nfs/dbraw/zinc/59/12/66/558591266.db2.gz MPAJEDFRQNXYTD-WJDWOHSUSA-N 0 0 412.492 2.948 50 10 HFCARN O=S(=O)(Nc1ccccc1I)c1cccc2nonc21 ZINC000014254645 558651126 /nfs/dbraw/zinc/65/11/26/558651126.db2.gz AOTRXEXDGVNAKH-UHFFFAOYSA-N 0 0 401.185 2.628 50 10 HFCARN Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000028275001 558694281 /nfs/dbraw/zinc/69/42/81/558694281.db2.gz NZKISZNLOJAQTC-UHFFFAOYSA-N 0 0 419.485 2.618 50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc4ncccc4c3)CC2)cc1 ZINC000072274820 558700926 /nfs/dbraw/zinc/70/09/26/558700926.db2.gz PUFQGLXIIGDPLL-UHFFFAOYSA-N 0 0 405.454 2.749 50 10 HFCARN Cc1ccccc1N1C(=O)C(=CNC[C@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)[N-]C1=S ZINC000110149783 558782717 /nfs/dbraw/zinc/78/27/17/558782717.db2.gz YSCGFPRCRZYIKV-UPUZPNAISA-N 0 0 415.559 2.794 50 10 HFCARN CN(C)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000016734052 558802546 /nfs/dbraw/zinc/80/25/46/558802546.db2.gz KPTCERUHAFPVAJ-UVTDQMKNSA-N 0 0 412.496 2.755 50 10 HFCARN C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O ZINC000004868475 559193883 /nfs/dbraw/zinc/19/38/83/559193883.db2.gz GMPVYXMEPKRDDB-ZIAGYGMSSA-N 0 0 420.465 2.991 50 10 HFCARN COC(=O)C[C@H](c1cccnc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414128 559249790 /nfs/dbraw/zinc/24/97/90/559249790.db2.gz OOFUNERILNKLGR-QGZVFWFLSA-N 0 0 424.453 2.606 50 10 HFCARN COC(=O)C[C@H](c1ccncc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413399 559250636 /nfs/dbraw/zinc/25/06/36/559250636.db2.gz CGAVJAZZQYWOEY-QGZVFWFLSA-N 0 0 424.453 2.606 50 10 HFCARN CCOc1ccccc1C(=O)N(Cc1ccc(N(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000005485884 560595753 /nfs/dbraw/zinc/59/57/53/560595753.db2.gz OWVMEBXLNSELIC-LJQANCHMSA-N 0 0 416.543 2.981 50 10 HFCARN COc1cccc(NC=C2C(=O)N(c3ccc4nnc(C(F)(F)F)n4n3)N=C2C)c1 ZINC000101643063 560797616 /nfs/dbraw/zinc/79/76/16/560797616.db2.gz DQDFEIZESKRASS-UKTHLTGXSA-N 0 0 417.351 2.870 50 10 HFCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2)c1O ZINC000109278861 568421298 /nfs/dbraw/zinc/42/12/98/568421298.db2.gz FMPSYCGTWSQOMQ-LFIBNONCSA-N 0 0 422.828 2.691 50 10 HFCARN CCOC(=O)c1c(NC(=O)[C@H]2CC(=O)NN2Cc2ccccc2)sc2c1CCC2 ZINC000000646843 568457334 /nfs/dbraw/zinc/45/73/34/568457334.db2.gz KQBSKIWPRBTNJV-OAHLLOKOSA-N 0 0 413.499 2.658 50 10 HFCARN O=C(NC1=N[C@H](c2ccc(Br)cc2)CC(=O)N1)c1ccc2c(c1)OCO2 ZINC000020924539 568651322 /nfs/dbraw/zinc/65/13/22/568651322.db2.gz SHEMUQSDDVNUCC-ZDUSSCGKSA-N 0 0 416.231 2.525 50 10 HFCARN C[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000226910838 568698977 /nfs/dbraw/zinc/69/89/77/568698977.db2.gz AGRVXJMTWJFGAI-LMMKCTJWSA-N 0 0 407.580 2.772 50 10 HFCARN COC(=O)c1c2c(sc1NC(=O)[C@H]1CC(=O)NN1Cc1ccccc1)CCCC2 ZINC000000937071 568751533 /nfs/dbraw/zinc/75/15/33/568751533.db2.gz VTIXJXSDOKGGGF-OAHLLOKOSA-N 0 0 413.499 2.658 50 10 HFCARN COc1ccc(N2CCN(CCNC(=O)C3(c4ccccc4)CCOCC3)CC2)cc1 ZINC000056997228 568822399 /nfs/dbraw/zinc/82/23/99/568822399.db2.gz MQNRRMPFHHIZGX-UHFFFAOYSA-N 0 0 423.557 2.682 50 10 HFCARN Cc1cccc(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c1 ZINC000001191307 568822853 /nfs/dbraw/zinc/82/28/53/568822853.db2.gz GBHVGLCOPUCKOU-UHFFFAOYSA-N 0 0 405.479 2.943 50 10 HFCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)c(OC)c1 ZINC000001301872 568913343 /nfs/dbraw/zinc/91/33/43/568913343.db2.gz LEWQKLHGFGGMQK-SXGWCWSVSA-N 0 0 416.480 2.956 50 10 HFCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 ZINC000008424748 569002021 /nfs/dbraw/zinc/00/20/21/569002021.db2.gz KZRZLBGEOAWJRK-LJQANCHMSA-N 0 0 420.513 2.739 50 10 HFCARN CCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCCOC)C1=O ZINC000001840786 569056488 /nfs/dbraw/zinc/05/64/88/569056488.db2.gz ACOFOSRFJNTPCG-WYMLVPIESA-N 0 0 418.544 2.754 50 10 HFCARN CCN(CC)c1ccc(CN(CCOC)C(=O)C(C)C)c(OS(=O)(=O)CC)c1 ZINC000006711506 569096797 /nfs/dbraw/zinc/09/67/97/569096797.db2.gz VEYJNVCTLGGZFR-UHFFFAOYSA-N 0 0 414.568 2.892 50 10 HFCARN COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)C(C)(C)C)co3)CC2)cc1 ZINC000036357099 569148685 /nfs/dbraw/zinc/14/86/85/569148685.db2.gz PEQQXJCWKVWJMO-UHFFFAOYSA-N 0 0 414.502 2.965 50 10 HFCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4ccnn4C)cs3)CC2)cc1 ZINC000065112370 569180590 /nfs/dbraw/zinc/18/05/90/569180590.db2.gz CSEMNXGXVFRGDG-UHFFFAOYSA-N 0 0 418.544 2.668 50 10 HFCARN Cc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000016838381 569264017 /nfs/dbraw/zinc/26/40/17/569264017.db2.gz VZFUFKJUMLPKDZ-XMMPIXPASA-N 0 0 423.557 2.946 50 10 HFCARN COC(=O)C[C@H](c1ccco1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253408664 569366217 /nfs/dbraw/zinc/36/62/17/569366217.db2.gz KYOSAQNSPQKDQA-OAHLLOKOSA-N 0 0 413.426 2.804 50 10 biogenic HFCARN COC(=O)C[C@@H](c1ccncc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253414376 569366965 /nfs/dbraw/zinc/36/69/65/569366965.db2.gz XGWZPUCSVADZRO-KRWDZBQOSA-N 0 0 424.453 2.606 50 10 biogenic HFCARN COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(N3CCOCC3)cc2)cc1 ZINC000006317825 132310351 /nfs/dbraw/zinc/31/03/51/132310351.db2.gz WCOINJXJLPEYKS-OAQYLSRUSA-N 0 0 422.485 2.798 50 10 HFCARN O=C1c2ccccc2-c2onc3c2c1c(NCCO)cc3N1CCC2(CC1)OCCO2 ZINC000006737956 132314159 /nfs/dbraw/zinc/31/41/59/132314159.db2.gz GEHVYEFEHIUNOM-UHFFFAOYSA-N 0 0 421.453 2.787 50 10 HFCARN COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc2c(c1)OCO2)CO3 ZINC000009060863 132335423 /nfs/dbraw/zinc/33/54/23/132335423.db2.gz IKLWNEBZUNDOPP-UHFFFAOYSA-N 0 0 409.394 2.902 50 10 HFCARN O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCC(=O)N(CC2CCCCC2)C1 ZINC000011667809 132349119 /nfs/dbraw/zinc/34/91/19/132349119.db2.gz KKYSKKCFUPNREB-OAQYLSRUSA-N 0 0 413.562 2.958 50 10 HFCARN CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(Cl)cc3)C(=N)N21 ZINC000020207009 519766701 /nfs/dbraw/zinc/76/67/01/519766701.db2.gz KSEQGYDVMZMNNJ-NOOFILGISA-N 0 0 410.908 2.987 50 10 HFCARN CCOc1cc(OCC)c(C=C2C(=O)NC(=S)N(C)C2=O)cc1Br ZINC000000658666 557042280 /nfs/dbraw/zinc/04/22/80/557042280.db2.gz XYBCQSFUCOSGGF-UXBLZVDNSA-N 0 0 413.293 2.503 50 10 HFCARN CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1cc(Br)ccc1O ZINC000001203591 557240193 /nfs/dbraw/zinc/24/01/93/557240193.db2.gz NMYZNYMHIKVQDI-AWEZNQCLSA-N 0 0 411.277 2.978 50 10 HFCARN COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)N1CCCCC1 ZINC000004999252 557623440 /nfs/dbraw/zinc/62/34/40/557623440.db2.gz OKMZWGPUFYCWPM-UHFFFAOYSA-N 0 0 418.471 2.851 50 10 HFCARN CCCC1=NN(c2ccccc2)C(=O)C1=C(C)NCc1ccc(S(N)(=O)=O)cc1 ZINC000004999620 557623578 /nfs/dbraw/zinc/62/35/78/557623578.db2.gz SLFIKTVAQQBVMY-HKWRFOASSA-N 0 0 412.515 2.901 50 10 HFCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(N)=O ZINC000009188445 557825820 /nfs/dbraw/zinc/82/58/20/557825820.db2.gz IBXVGYRZFSESFX-NVNXTCNLSA-N 0 0 404.469 2.554 50 10 HFCARN CCN1CC[NH+](Cc2c([O-])ccc(C(=O)Cc3ccc(OC)c(OC)c3)c2O)CC1 ZINC000022854473 557842011 /nfs/dbraw/zinc/84/20/11/557842011.db2.gz QSKRCGGLLKGGBT-UHFFFAOYSA-N 0 0 414.502 2.678 50 10 HFCARN COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)cc1 ZINC000019891147 558303240 /nfs/dbraw/zinc/30/32/40/558303240.db2.gz NUXNRDBZVAEAIN-UHFFFAOYSA-N 0 0 421.505 2.537 50 10 HFCARN CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O ZINC000012923209 558485902 /nfs/dbraw/zinc/48/59/02/558485902.db2.gz ACOFOSRFJNTPCG-OWBHPGMISA-N 0 0 418.544 2.754 50 10 HFCARN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)ccc1O ZINC000013571174 558542187 /nfs/dbraw/zinc/54/21/87/558542187.db2.gz GUYMXDPEPVWJPW-DHDCSXOGSA-N 0 0 401.469 2.732 50 10 HFCARN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)ccc1O ZINC000013655704 558558789 /nfs/dbraw/zinc/55/87/89/558558789.db2.gz IRAUISYOMHSCHK-GDNBJRDFSA-N 0 0 401.469 2.732 50 10 HFCARN COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)ccc1O ZINC000013688163 558570754 /nfs/dbraw/zinc/57/07/54/558570754.db2.gz NXVVFMGMENNIJR-DHDCSXOGSA-N 0 0 402.453 2.653 50 10 HFCARN COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)c1OC ZINC000013714218 558578030 /nfs/dbraw/zinc/57/80/30/558578030.db2.gz MXYAIYKBKYMFJH-GDNBJRDFSA-N 0 0 416.480 2.956 50 10 HFCARN Cc1cc(C(=O)CN2CCC(NS(C)(=O)=O)CC2)c(C)n1-c1cc(C)cc(C)c1 ZINC000024684435 558607601 /nfs/dbraw/zinc/60/76/01/558607601.db2.gz XFBQUIVLXNYOTI-UHFFFAOYSA-N 0 0 417.575 2.907 50 10 HFCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)cc1 ZINC000014853780 558674888 /nfs/dbraw/zinc/67/48/88/558674888.db2.gz HZJYWKJPLISOMM-UHFFFAOYSA-N 0 0 415.501 2.733 50 10 HFCARN C[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)[C@@H](C)C1 ZINC000015188036 558727299 /nfs/dbraw/zinc/72/72/99/558727299.db2.gz OSLHCEMJDUDVQZ-STQMWFEESA-N 0 0 400.435 2.653 50 10 HFCARN CC(=O)N(c1nc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cs1)c1ccc(C)c(C)c1 ZINC000016406237 558790409 /nfs/dbraw/zinc/79/04/09/558790409.db2.gz RYKVFFDXVIWMKK-UHFFFAOYSA-N 0 0 412.471 2.878 50 10 HFCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OS(C)(=O)=O)cc3)C2=N)S1 ZINC000004725432 558926282 /nfs/dbraw/zinc/92/62/82/558926282.db2.gz KDLWBRBMZGIRJW-JADYNCEHSA-N 0 0 406.489 2.834 50 10 HFCARN CCc1noc(C)c1C(=O)N1CCC[C@@H](N2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000067841351 558993634 /nfs/dbraw/zinc/99/36/34/558993634.db2.gz DKIQJXMVZVADDS-LJQANCHMSA-N 0 0 412.534 2.981 50 10 HFCARN CCOCCCNC(C)=C1C(=O)N(c2nc3ccccc3s2)N=C1CC(=O)OC ZINC000004999632 559226244 /nfs/dbraw/zinc/22/62/44/559226244.db2.gz XSUHQAGPNDWVHC-AQTBWJFISA-N 0 0 416.503 2.852 50 10 HFCARN CCOC(=O)c1c(NC(=O)C[C@@H]([NH2+]Cc2ccco2)C(=O)[O-])sc2c1CCCC2 ZINC000005258919 560551120 /nfs/dbraw/zinc/55/11/20/560551120.db2.gz WGSKBUNWNVICJA-CQSZACIVSA-N 0 0 420.487 2.968 50 10 HFCARN COC(=O)CN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000001810279 560583376 /nfs/dbraw/zinc/58/33/76/560583376.db2.gz MWHRJUSSENHUHP-ZCXUNETKSA-N 0 0 424.503 2.978 50 10 HFCARN CCOC(=O)CN1C(=O)S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000005510166 560600892 /nfs/dbraw/zinc/60/08/92/560600892.db2.gz NSAZQRANULGKCA-YVLHZVERSA-N 0 0 420.487 2.903 50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)Cc3c(F)cccc3Cl)CC2)cc1 ZINC000005399730 560625475 /nfs/dbraw/zinc/62/54/75/560625475.db2.gz OGFYEUSICNXPEC-UHFFFAOYSA-N 0 0 420.868 2.922 50 10 HFCARN CCOC(=O)C1=C(COC(=O)c2cc(C)n(-c3ccccc3)c2C)NC(=O)N[C@H]1C ZINC000005622906 560632818 /nfs/dbraw/zinc/63/28/18/560632818.db2.gz XHVPPDUUVWMPFQ-AWEZNQCLSA-N 0 0 411.458 2.769 50 10 HFCARN CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)cc1 ZINC000001185776 560727698 /nfs/dbraw/zinc/72/76/98/560727698.db2.gz OORMQUDTUALWIK-UHFFFAOYSA-N 0 0 410.499 2.651 50 10 HFCARN CCOC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OCC)n1 ZINC000020388994 568603930 /nfs/dbraw/zinc/60/39/30/568603930.db2.gz WEVMEWOLWGVCDY-UHFFFAOYSA-N 0 0 413.474 2.770 50 10 HFCARN COc1ccc(-c2cc3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2=O)c(OC)c1 ZINC000020612275 568637615 /nfs/dbraw/zinc/63/76/15/568637615.db2.gz XIQUBZNKBZPDKT-UHFFFAOYSA-N 0 0 410.470 2.930 50 10 biogenic HFCARN COc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(Br)c3)=N2)cc1 ZINC000020849736 568644944 /nfs/dbraw/zinc/64/49/44/568644944.db2.gz MLVMOGFXZOTVAY-HNNXBMFYSA-N 0 0 402.248 2.805 50 10 HFCARN O=C(NC1=N[C@@H](c2ccc(Br)cc2)CC(=O)N1)c1ccc2c(c1)OCO2 ZINC000020924545 568651341 /nfs/dbraw/zinc/65/13/41/568651341.db2.gz SHEMUQSDDVNUCC-CYBMUJFWSA-N 0 0 416.231 2.525 50 10 HFCARN CN(C)c1ccc(CNC(=O)c2ccc(CN3c4ccnn4CCC3=O)cc2)cc1 ZINC000020938177 568652402 /nfs/dbraw/zinc/65/24/02/568652402.db2.gz WNDYJBNALBKPLV-UHFFFAOYSA-N 0 0 403.486 2.816 50 10 HFCARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccncc4)o3)CC2)cc1 ZINC000021327954 568687427 /nfs/dbraw/zinc/68/74/27/568687427.db2.gz HPTLUNUOSAWULN-UHFFFAOYSA-N 0 0 411.487 2.581 50 10 HFCARN C[C@H](CCc1ccccc1)NC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[nH]n21 ZINC000021537498 568712741 /nfs/dbraw/zinc/71/27/41/568712741.db2.gz CSDXTVNTZNUZJL-CQSZACIVSA-N 0 0 423.498 2.907 50 10 HFCARN CCNC(=O)COc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1OC ZINC000096288907 568719742 /nfs/dbraw/zinc/71/97/42/568719742.db2.gz KXADNVWABYENOF-GZTJUZNOSA-N 0 0 403.504 2.713 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)cc1 ZINC000021646864 568728121 /nfs/dbraw/zinc/72/81/21/568728121.db2.gz KAUJLENUTVAQEC-QFIPXVFZSA-N 0 0 420.513 2.969 50 10 HFCARN CCOc1cccc([C@@H]2Nc3ccccc3-n3cc4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000021659207 568735221 /nfs/dbraw/zinc/73/52/21/568735221.db2.gz VREXQTXIFLWAFQ-SFHVURJKSA-N 0 0 418.453 2.647 50 10 HFCARN CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N(C)C1=S ZINC000001186484 568822565 /nfs/dbraw/zinc/82/25/65/568822565.db2.gz YHPQMLKDRVBEBX-UHFFFAOYSA-N 0 0 411.439 2.773 50 10 HFCARN COc1cc(/C=C2\SC(=S)N(CC(=O)NC(C)(C)C)C2=O)cc(OC)c1OC ZINC000001217402 568836596 /nfs/dbraw/zinc/83/65/96/568836596.db2.gz PUSFNTOMRNQRGO-ZROIWOOFSA-N 0 0 424.544 2.828 50 10 HFCARN COc1ccc(N2CCN(C(=O)Cn3c(=O)cc(C)nc3-c3ccccc3)CC2)cc1 ZINC000057526543 568850629 /nfs/dbraw/zinc/85/06/29/568850629.db2.gz HBTOKPYPDSBAJF-UHFFFAOYSA-N 0 0 418.497 2.576 50 10 HFCARN CC(C)c1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000012552206 568853557 /nfs/dbraw/zinc/85/35/57/568853557.db2.gz GZPAJSRNXJWOAJ-UHFFFAOYSA-N 0 0 403.548 2.861 50 10 HFCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NS(C)(=O)=O)CC2)cc1 ZINC000004061788 568881381 /nfs/dbraw/zinc/88/13/81/568881381.db2.gz QQPYIFKXZFUBPW-DNVCBOLYSA-N 0 0 409.577 2.558 50 10 HFCARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(CC(C)C)C3=O)c2C)cc1 ZINC000003441185 568903897 /nfs/dbraw/zinc/90/38/97/568903897.db2.gz KEFPSVYMZFTCCF-UHFFFAOYSA-N 0 0 411.458 2.732 50 10 HFCARN CC1=C2[C@H](CCS2(=O)=O)[C@]2([S@](=O)C(C)C)C(=O)c3ccccc3C(=O)[C@@H]2C1 ZINC000004027946 568934081 /nfs/dbraw/zinc/93/40/81/568934081.db2.gz MPDJTMAICNXNSF-ORFVZHATSA-N 0 0 406.525 2.690 50 10 biogenic HFCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc(S(C)(=O)=O)c2)cc1 ZINC000007990511 568966811 /nfs/dbraw/zinc/96/68/11/568966811.db2.gz HBDYQLQWGNENGQ-HXUWFJFHSA-N 0 0 416.543 2.978 50 10 HFCARN Cc1ccccc1-c1cc2n(n1)CCC(=O)N2CC(=O)NCc1ccc(N(C)C)cc1 ZINC000035374673 569033958 /nfs/dbraw/zinc/03/39/58/569033958.db2.gz HQRVETAKDNDRLG-UHFFFAOYSA-N 0 0 417.513 2.978 50 10 HFCARN COCCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)NC1=S ZINC000006288658 569037655 /nfs/dbraw/zinc/03/76/55/569037655.db2.gz QZSPAQWEDZCJRZ-CPNJWEJPSA-N 0 0 419.506 2.963 50 10 HFCARN CCCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000006324174 569043297 /nfs/dbraw/zinc/04/32/97/569043297.db2.gz PPZBFFVNZAXOQK-UVTDQMKNSA-N 0 0 418.544 2.672 50 10 HFCARN CN1CCc2cc([C@@H](CNC(=O)Nc3ccc4c(c3)OCO4)N3CCOCC3)ccc21 ZINC000035597237 569045652 /nfs/dbraw/zinc/04/56/52/569045652.db2.gz FWYZXAWXZMHXLS-HXUWFJFHSA-N 0 0 424.501 2.603 50 10 HFCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1)C(=O)C(C)C ZINC000035960541 569068633 /nfs/dbraw/zinc/06/86/33/569068633.db2.gz YDWPMJGURLLMDT-NRFANRHFSA-N 0 0 410.518 2.834 50 10 HFCARN CCC(=O)N(C)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1cc(OC)ccc1OC ZINC000035963804 569069001 /nfs/dbraw/zinc/06/90/01/569069001.db2.gz IAFXZIRWHSONQP-LJQANCHMSA-N 0 0 412.490 2.588 50 10 HFCARN COc1ccccc1C(=O)NN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S ZINC000016695959 569070833 /nfs/dbraw/zinc/07/08/33/569070833.db2.gz PEGRKCLDEOILOG-MHWRWJLKSA-N 0 0 416.480 2.956 50 10 HFCARN C[C@H](C(=O)NCCCn1ccnc1)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000006660322 569084436 /nfs/dbraw/zinc/08/44/36/569084436.db2.gz JXFKLBIEOPUJLI-HLVNSREUSA-N 0 0 406.558 2.741 50 10 HFCARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000169685621 569135614 /nfs/dbraw/zinc/13/56/14/569135614.db2.gz VCKVUEVUZHRPNV-FIXDAVPBSA-N 0 0 416.433 2.839 50 10 HFCARN CCOC(=O)c1cccc(N2C=C(C(=O)OC)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000064979200 569140855 /nfs/dbraw/zinc/14/08/55/569140855.db2.gz XZTVOUVHVYAMPC-UHFFFAOYSA-N 0 0 405.403 2.942 50 10 HFCARN O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCn1ccnc1 ZINC000009187772 571235422 /nfs/dbraw/zinc/23/54/22/571235422.db2.gz CXQAUZLGRSNCKD-SSZFMOIBSA-N 0 0 400.529 2.681 50 10 HFCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000000660620 132230313 /nfs/dbraw/zinc/23/03/13/132230313.db2.gz AAALDJXKYMVZFK-UHFFFAOYSA-N 0 0 411.321 2.969 50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(F)cc3Cl)CC2)cc1 ZINC000003555563 132266824 /nfs/dbraw/zinc/26/68/24/132266824.db2.gz HANYFCHIWFDGEE-UHFFFAOYSA-N 0 0 406.841 2.993 50 10 HFCARN COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000005262152 132304465 /nfs/dbraw/zinc/30/44/65/132304465.db2.gz XRLXKIMLGDKQHY-UHFFFAOYSA-N 0 0 403.482 2.927 50 10 HFCARN CN(CC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000008780393 132333412 /nfs/dbraw/zinc/33/34/12/132333412.db2.gz NRIIYCFAFJERSH-UHFFFAOYSA-N 0 0 422.529 2.721 50 10 HFCARN COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000008969776 132334414 /nfs/dbraw/zinc/33/44/14/132334414.db2.gz DYVFNFKNWDFDPM-UHFFFAOYSA-N 0 0 405.506 2.837 50 10 HFCARN COc1ccc(N2CCN(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)CC2)cc1 ZINC000032863109 524415843 /nfs/dbraw/zinc/41/58/43/524415843.db2.gz YSQZOOWSWQYGSP-QGZVFWFLSA-N 0 0 406.490 2.869 50 10 HFCARN O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(Cc2cc3c(cc2O)CCC3)CC1 ZINC000032679036 527279352 /nfs/dbraw/zinc/27/93/52/527279352.db2.gz UPVHLYJUJIFGIC-UHFFFAOYSA-N 0 0 412.555 2.876 50 10 HFCARN COc1ccc(N2CCN(C(=O)CCc3nc4ccccc4nc3OC)CC2)cc1 ZINC000006702305 536681074 /nfs/dbraw/zinc/68/10/74/536681074.db2.gz LMHDABPYRIPQBG-UHFFFAOYSA-N 0 0 406.486 2.928 50 10 HFCARN COc1ccc(N2CCN(C(=O)[C@H](C(C)C)N3C(=O)c4ccccc4C3=O)CC2)cc1 ZINC000001130252 536687237 /nfs/dbraw/zinc/68/72/37/536687237.db2.gz NLJVSDAZKNHKTH-NRFANRHFSA-N 0 0 421.497 2.665 50 10 HFCARN COc1cccc(/C=C2\SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)c1 ZINC000002899230 557424554 /nfs/dbraw/zinc/42/45/54/557424554.db2.gz GCWSOKZVNAMLDM-GHXNOFRVSA-N 0 0 406.514 2.695 50 10 HFCARN N=C1/C(=C\c2ccc(O)c(Br)c2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356322 558357362 /nfs/dbraw/zinc/35/73/62/558357362.db2.gz ZYSSHEWTTLSNNP-XKBVOMFJSA-N 0 0 420.292 2.827 50 10 HFCARN CCOC(=O)c1c2ccc(CN3CC[NH+](CC)CC3)c([O-])c2sc1NC(C)=O ZINC000022035479 558459287 /nfs/dbraw/zinc/45/92/87/558459287.db2.gz OWNGXKCAGUZTJJ-UHFFFAOYSA-N 0 0 405.520 2.880 50 10 HFCARN O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000013562184 558540537 /nfs/dbraw/zinc/54/05/37/558540537.db2.gz CRUHVJLVWXDCNF-ZWIPKHHJSA-N 0 0 418.359 2.837 50 10 HFCARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCN(C)CC2)C1=O ZINC000027530475 558674108 /nfs/dbraw/zinc/67/41/08/558674108.db2.gz DWIBCILMTUOJPL-KDOCSACZSA-N 0 0 401.557 2.608 50 10 HFCARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000015240123 558729464 /nfs/dbraw/zinc/72/94/64/558729464.db2.gz VCKVUEVUZHRPNV-SMOZNVCYSA-N 0 0 416.433 2.839 50 10 HFCARN CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000015305343 558731410 /nfs/dbraw/zinc/73/14/10/558731410.db2.gz ADKVKIACXGVOPH-WCLQXYBISA-N 0 0 414.845 2.729 50 10 HFCARN Cc1ccc(S(=O)(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-] ZINC000015360940 558735913 /nfs/dbraw/zinc/73/59/13/558735913.db2.gz CTMDUDGIDJTXHX-UHFFFAOYSA-N 0 0 405.476 2.561 50 10 HFCARN CCNc1nc2nnc(SCC(=O)Nc3ccccc3CC)n2c(NCC)n1 ZINC000004570531 558742628 /nfs/dbraw/zinc/74/26/28/558742628.db2.gz WQTNVJFRWBQNHK-UHFFFAOYSA-N 0 0 400.512 2.676 50 10 HFCARN COCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CC(C)C)C1=O ZINC000033344416 558767398 /nfs/dbraw/zinc/76/73/98/558767398.db2.gz KPKNHDVZROIFDO-GXDHUFHOSA-N 0 0 418.544 2.610 50 10 HFCARN CN(C)c1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1 ZINC000018206739 560784312 /nfs/dbraw/zinc/78/43/12/560784312.db2.gz RUDKMYZVMSRQMB-HKWRFOASSA-N 0 0 421.457 2.737 50 10 HFCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(F)c(Cl)c3)CC2)cc1 ZINC000051354064 568418987 /nfs/dbraw/zinc/41/89/87/568418987.db2.gz GMVQWACSBGWQAK-UHFFFAOYSA-N 0 0 406.841 2.993 50 10 HFCARN COCCn1c(C)c(C)nc1SCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000046028833 568424487 /nfs/dbraw/zinc/42/44/87/568424487.db2.gz VTNPENJEZLDSKX-UHFFFAOYSA-N 0 0 418.563 2.596 50 10 HFCARN COc1ccc(N2CCCN(CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)cc1 ZINC000048340464 568440260 /nfs/dbraw/zinc/44/02/60/568440260.db2.gz VXYNZIUJYXFFLO-VGOFRKELSA-N 0 0 400.523 2.666 50 10 HFCARN O=C(C1=CN(c2ccc3c(c2)CCC3)c2ccccc2S1(=O)=O)N1CCOCC1 ZINC000048988528 568444085 /nfs/dbraw/zinc/44/40/85/568444085.db2.gz VVRGMXMUTAXDEK-UHFFFAOYSA-N 0 0 410.495 2.801 50 10 HFCARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)N2CCOCC2)cc1 ZINC000020604075 568636148 /nfs/dbraw/zinc/63/61/48/568636148.db2.gz ZCQMAUCIOGCTHV-HXUWFJFHSA-N 0 0 423.966 2.758 50 10 HFCARN CCOc1cccc([C@H]2Nc3ccccc3-n3cc4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000021659209 568735088 /nfs/dbraw/zinc/73/50/88/568735088.db2.gz VREXQTXIFLWAFQ-GOSISDBHSA-N 0 0 418.453 2.647 50 10 HFCARN Cc1nc(-c2cccc(N3C[C@H](C(=O)NCc4ccc(N(C)C)cc4)CC3=O)c2)no1 ZINC000021885132 568758470 /nfs/dbraw/zinc/75/84/70/568758470.db2.gz DCIYYQAGISITKT-GOSISDBHSA-N 0 0 419.485 2.780 50 10 HFCARN COc1ccc(OCCOc2ccccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000002977970 568832665 /nfs/dbraw/zinc/83/26/65/568832665.db2.gz XLTXQEAQQJGDOQ-UHFFFAOYSA-N 0 0 410.426 2.587 50 10 HFCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NS(C)(=O)=O)CC2)cc1 ZINC000004061785 568881375 /nfs/dbraw/zinc/88/13/75/568881375.db2.gz QQPYIFKXZFUBPW-KXBFYZLASA-N 0 0 409.577 2.558 50 10 HFCARN Cc1nc(CSc2ccccc2C(=O)N2CCS(=O)(=O)[C@H]3CCCC[C@H]32)no1 ZINC000084281448 568945432 /nfs/dbraw/zinc/94/54/32/568945432.db2.gz HHISCKVZKRJOFP-WBVHZDCISA-N 0 0 421.544 2.852 50 10 HFCARN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)c1 ZINC000004174727 568948524 /nfs/dbraw/zinc/94/85/24/568948524.db2.gz YTDRGRPKYMPOLJ-SSZFMOIBSA-N 0 0 406.529 2.535 50 10 HFCARN [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cc(Br)cc([N+](=O)[O-])c2[O-])N1 ZINC000575442882 569027946 /nfs/dbraw/zinc/02/79/46/569027946.db2.gz AXIRIOXTFLOTGD-ZDUSSCGKSA-N 0 0 403.196 2.909 50 10 HFCARN [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cc(Br)cc([N+](=O)[O-])c2[O-])N1 ZINC000575442881 569028035 /nfs/dbraw/zinc/02/80/35/569028035.db2.gz AXIRIOXTFLOTGD-CYBMUJFWSA-N 0 0 403.196 2.909 50 10 HFCARN CN1CCc2cc([C@H](CNC(=O)Nc3ccc4c(c3)OCO4)N3CCOCC3)ccc21 ZINC000035597238 569045662 /nfs/dbraw/zinc/04/56/62/569045662.db2.gz FWYZXAWXZMHXLS-FQEVSTJZSA-N 0 0 424.501 2.603 50 10 HFCARN COc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5cc(OC)ccc5N4[C@H](C(C)=O)[C@H]3C2=O)cc1 ZINC000245254638 569055440 /nfs/dbraw/zinc/05/54/40/569055440.db2.gz BMVXYLWZOGBKRZ-MYGLTJDJSA-N 0 0 418.449 2.683 50 10 HFCARN CCOC(=O)c1cc(-c2ccccc2)sc1NC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000006489129 569059543 /nfs/dbraw/zinc/05/95/43/569059543.db2.gz UKCSLOZSWMNTES-UHFFFAOYSA-N 0 0 413.455 2.938 50 10 HFCARN COc1ccccc1/C=C1\SC(=S)N(CC(=O)N2CCCC[C@@H]2CCO)C1=O ZINC000006660838 569084968 /nfs/dbraw/zinc/08/49/68/569084968.db2.gz WCWDCICKCNRQGK-UHVIJJLKSA-N 0 0 420.556 2.660 50 10 HFCARN CC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(C)(=O)=O)C(=O)COC ZINC000006723037 569099841 /nfs/dbraw/zinc/09/98/41/569099841.db2.gz LJSKHKPMPUPKAC-HNNXBMFYSA-N 0 0 400.541 2.645 50 10 HFCARN Cc1ccccc1NC(=O)CN1c2ccccc2C(=C2SC(=S)NC2=O)C1=O ZINC000006868419 569159335 /nfs/dbraw/zinc/15/93/35/569159335.db2.gz XJDFICNTVUDXAQ-MSUUIHNZSA-N 0 0 409.492 2.839 50 10 HFCARN CCCN1C(=O)Cc2ccccc2[C@H]1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000065169714 569189037 /nfs/dbraw/zinc/18/90/37/569189037.db2.gz PMFSLTLEYPBNIN-QHCPKHFHSA-N 0 0 407.514 2.880 50 10 HFCARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)[C@H]1COc2ccccc2O1 ZINC000065492551 569232344 /nfs/dbraw/zinc/23/23/44/569232344.db2.gz TUVZIYQVILAAGA-LJQANCHMSA-N 0 0 422.403 2.998 50 10 HFCARN CCCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC ZINC000002183786 569293558 /nfs/dbraw/zinc/29/35/58/569293558.db2.gz SNAPKGPKTNZGBO-UHFFFAOYSA-N 0 0 413.293 2.551 50 10 HFCARN Cc1cc(-c2csc(N)n2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000007763037 569307663 /nfs/dbraw/zinc/30/76/63/569307663.db2.gz NVDIMZJNYWIBET-UHFFFAOYSA-N 0 0 418.544 2.821 50 10 HFCARN Cc1cc(C(=O)CN2C(=O)c3cccnc3S2(=O)=O)c(C)n1-c1ccc(C)cc1 ZINC000253417847 569367273 /nfs/dbraw/zinc/36/72/73/569367273.db2.gz GJBMAEGBLLSQGR-UHFFFAOYSA-N 0 0 409.467 2.825 50 10 HFCARN CC1=C2[C@H](CCS2(=O)=O)[C@]2([S@@](=O)C(C)C)C(=O)c3ccccc3C(=O)[C@H]2C1 ZINC000012659277 569402426 /nfs/dbraw/zinc/40/24/26/569402426.db2.gz MPDJTMAICNXNSF-ZUOFEVOVSA-N 0 0 406.525 2.690 50 10 biogenic HFCARN Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000008671974 571100448 /nfs/dbraw/zinc/10/04/48/571100448.db2.gz OEXOFUIHFWWZRH-UHFFFAOYSA-N 0 0 419.384 2.687 50 10 HFCARN COc1ccc(N2CCN(C(=O)C3=NN(Cc4ccc(F)cc4)C(=O)CC3)CC2)cc1 ZINC000040140405 571191489 /nfs/dbraw/zinc/19/14/89/571191489.db2.gz CLACAKSQJAZSAI-UHFFFAOYSA-N 0 0 424.476 2.662 50 10 HFCARN C[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000009429372 571258202 /nfs/dbraw/zinc/25/82/02/571258202.db2.gz GPOVJBMESUOROS-IEMQHYRPSA-N 0 0 402.497 2.934 50 10 HFCARN O=C(NCc1ccco1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000009630835 571274679 /nfs/dbraw/zinc/27/46/79/571274679.db2.gz GMPMGGCSZJNEGW-UHFFFAOYSA-N 0 0 417.399 2.624 50 10 HFCARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccnc4)o3)CC2)cc1 ZINC000006100350 132309135 /nfs/dbraw/zinc/30/91/35/132309135.db2.gz ZQWGKIPEGZIDLO-UHFFFAOYSA-N 0 0 411.487 2.581 50 10 HFCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000009060675 132335397 /nfs/dbraw/zinc/33/53/97/132335397.db2.gz HAAGONSFALRUIJ-UHFFFAOYSA-N 0 0 412.417 2.543 50 10 HFCARN COc1cc(C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)ccc1OCC(N)=O ZINC000012597229 132364902 /nfs/dbraw/zinc/36/49/02/132364902.db2.gz ZVHDDSCMMGAJQZ-UHFFFAOYSA-N 0 0 411.502 2.822 50 10 HFCARN CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(Cl)cc2)N2CCOCC2)cc1 ZINC000020603782 522242424 /nfs/dbraw/zinc/24/24/24/522242424.db2.gz GHNMAEQEAGXRMK-OAQYLSRUSA-N 0 0 417.937 2.975 50 10 HFCARN COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)c1 ZINC000020603758 522851517 /nfs/dbraw/zinc/85/15/17/522851517.db2.gz JSPBNJBILIOPJO-QFIPXVFZSA-N 0 0 413.518 2.573 50 10 HFCARN COc1ccc(N2CCN(C(=O)CN(C)CC(=O)Nc3cccc(C)c3C)CC2)cc1 ZINC000007493936 536680171 /nfs/dbraw/zinc/68/01/71/536680171.db2.gz SXIIBHNACWHVLE-UHFFFAOYSA-N 0 0 424.545 2.531 50 10 HFCARN COc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)c3ccccc3Cl)CC2)cc1 ZINC000006664056 536688249 /nfs/dbraw/zinc/68/82/49/536688249.db2.gz AXWDGHRRVCJSNI-HNNXBMFYSA-N 0 0 401.894 2.816 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3cnc4sc5c(n4c3=O)CCCC5)CC2)cc1 ZINC000010327485 536689509 /nfs/dbraw/zinc/68/95/09/536689509.db2.gz FJRUOARRTBERQC-UHFFFAOYSA-N 0 0 424.526 2.606 50 10 HFCARN CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)cc1 ZINC000000661111 557043197 /nfs/dbraw/zinc/04/31/97/557043197.db2.gz RXDGXQPIUIANEV-GZTJUZNOSA-N 0 0 411.483 2.527 50 10 HFCARN COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OCc1ccccc1Cl ZINC000000979553 557129927 /nfs/dbraw/zinc/12/99/27/557129927.db2.gz SYBGHCDENRDNDO-UHFFFAOYSA-N 0 0 402.859 2.842 50 10 HFCARN CCN(CC)c1ccc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c(OC)c1 ZINC000001128713 557197013 /nfs/dbraw/zinc/19/70/13/557197013.db2.gz YNECTLVPNCDQDL-BOPFTXTBSA-N 0 0 413.499 2.961 50 10 HFCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCOC)nc3ccccn3c2=O)SC1=S ZINC000002520583 557354303 /nfs/dbraw/zinc/35/43/03/557354303.db2.gz KOPBXLFELLVUPP-POKNLVKOSA-N 0 0 418.544 2.753 50 10 HFCARN CCC(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(OC)cc2)CC1 ZINC000022851391 557839330 /nfs/dbraw/zinc/83/93/30/557839330.db2.gz LTWKQZKRJCCLFU-FQEVSTJZSA-N 0 0 411.502 2.813 50 10 HFCARN O=C(CN1C(=O)CSC1=S)N1CCS[C@H](c2cc(F)ccc2F)CC1 ZINC000219328997 558461374 /nfs/dbraw/zinc/46/13/74/558461374.db2.gz PGXHVJCCAOIEBB-ZDUSSCGKSA-N 0 0 402.513 2.832 50 10 HFCARN O=C(CN1C(=O)CSC1=S)N1CCS[C@@H](c2cc(F)ccc2F)CC1 ZINC000219329020 558461660 /nfs/dbraw/zinc/46/16/60/558461660.db2.gz PGXHVJCCAOIEBB-CYBMUJFWSA-N 0 0 402.513 2.832 50 10 HFCARN CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)C[C@H](C(C)C)OC3 ZINC000013152784 558523855 /nfs/dbraw/zinc/52/38/55/558523855.db2.gz BPYATQKIMLKCMF-CQSZACIVSA-N 0 0 405.520 2.989 50 10 HFCARN CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000013427375 558532782 /nfs/dbraw/zinc/53/27/82/558532782.db2.gz YGJFUMQJAMMBDO-GVIGZQTCSA-N 0 0 416.528 2.507 50 10 HFCARN Cc1ccc(S(=O)(=O)N2c3ccccc3C(=C3SC(=S)NC3=O)C2=O)cc1 ZINC000013496619 558535114 /nfs/dbraw/zinc/53/51/14/558535114.db2.gz QNMKHHLSUSDJFU-PFONDFGASA-N 0 0 416.505 2.590 50 10 HFCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c(OC)c1 ZINC000013787444 558593521 /nfs/dbraw/zinc/59/35/21/558593521.db2.gz LQTJPGMOYXGMGY-NVNXTCNLSA-N 0 0 401.469 2.645 50 10 HFCARN O=C(C1=C2CCCN2c2ccccc2S1(=O)=O)N1CCN(c2ccccc2)CC1 ZINC000065239704 558674031 /nfs/dbraw/zinc/67/40/31/558674031.db2.gz JOPAMYAXSXUBOM-UHFFFAOYSA-N 0 0 409.511 2.635 50 10 HFCARN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1 ZINC000015799451 558753771 /nfs/dbraw/zinc/75/37/71/558753771.db2.gz NOOYRGGDSSJODM-SSZFMOIBSA-N 0 0 406.529 2.535 50 10 HFCARN O=C(NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1O ZINC000001737951 558776233 /nfs/dbraw/zinc/77/62/33/558776233.db2.gz RQYLPXGSNVAUSZ-ZROIWOOFSA-N 0 0 401.425 2.847 50 10 HFCARN O=S(=O)(Nc1cccc(N2CCS(=O)(=O)CC2)c1)c1ccc(F)c(Cl)c1 ZINC000072312976 558838313 /nfs/dbraw/zinc/83/83/13/558838313.db2.gz PGXMBBJEWHZAPE-UHFFFAOYSA-N 0 0 418.899 2.515 50 10 HFCARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)cc1 ZINC000065277703 558970604 /nfs/dbraw/zinc/97/06/04/558970604.db2.gz LKXZQVHGRMOXTF-HNNXBMFYSA-N 0 0 403.504 2.521 50 10 HFCARN C[C@@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000072441792 558982059 /nfs/dbraw/zinc/98/20/59/558982059.db2.gz AGRVXJMTWJFGAI-ZHALLVOQSA-N 0 0 407.580 2.772 50 10 HFCARN COC(=O)c1ccsc1NC=C1C(=O)N(Cc2ccco2)C(=O)N(C(C)C)C1=O ZINC000100278013 559190887 /nfs/dbraw/zinc/19/08/87/559190887.db2.gz IGFKSMGRGIRCLG-NTEUORMPSA-N 0 0 417.443 2.823 50 10 HFCARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCc1ccc(O)c(O)c1 ZINC000079017445 560541011 /nfs/dbraw/zinc/54/10/11/560541011.db2.gz MRUHSGYHUUGEJQ-UHFFFAOYSA-N 0 0 421.475 2.835 50 10 HFCARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000005348616 560570992 /nfs/dbraw/zinc/57/09/92/560570992.db2.gz NHGCMWYBLLXSQR-YHZJOHHESA-N 0 0 416.524 2.591 50 10 HFCARN CCOC(=O)c1c(NC=C2C(=O)N(C)C(=O)N(C)C2=O)sc2c1CC[C@@H](CC)C2 ZINC000005575010 560623419 /nfs/dbraw/zinc/62/34/19/560623419.db2.gz VSDNJYCAZXKHAJ-LLVKDONJSA-N 0 0 419.503 2.786 50 10 HFCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000017858916 560729551 /nfs/dbraw/zinc/72/95/51/560729551.db2.gz CYDCGBOXBZNHFU-PDGQHHTCSA-N 0 0 402.451 2.795 50 10 HFCARN O=C1CC(N2C(=O)C(=Cc3cccs3)SC2=S)=C([O-])N1c1ccc(O)cc1 ZINC000101113368 560786686 /nfs/dbraw/zinc/78/66/86/560786686.db2.gz JSAYSZZZHCJCQH-HRYODUOUSA-N 0 0 416.505 2.987 50 10 HFCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000101124813 560788136 /nfs/dbraw/zinc/78/81/36/560788136.db2.gz CYDCGBOXBZNHFU-LDADJPATSA-N 0 0 402.451 2.795 50 10 HFCARN COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002826811 560885493 /nfs/dbraw/zinc/88/54/93/560885493.db2.gz HYJVUKYYPMRYIG-UHFFFAOYSA-N 0 0 413.411 2.937 50 10 HFCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1O ZINC000108114970 560897929 /nfs/dbraw/zinc/89/79/29/560897929.db2.gz CXIWEAROZIIIJY-LDADJPATSA-N 0 0 416.437 2.654 50 10 HFCARN CCOC(=O)c1c(NC(=O)[C@@H]2CC(=O)NN2Cc2ccccc2)sc2c1CCC2 ZINC000000646844 568457369 /nfs/dbraw/zinc/45/73/69/568457369.db2.gz KQBSKIWPRBTNJV-HNNXBMFYSA-N 0 0 413.499 2.658 50 10 HFCARN COc1ccc(N2CCN(c3c(=O)c(=O)c3NCc3cccc(Cl)c3)CC2)cc1 ZINC000218363558 568479183 /nfs/dbraw/zinc/47/91/83/568479183.db2.gz GVCMIQOPIHMTAN-UHFFFAOYSA-N 0 0 411.889 2.883 50 10 HFCARN COc1ccc2c3c(n(CCN4CCOCC4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405233 568492546 /nfs/dbraw/zinc/49/25/46/568492546.db2.gz XOYWPMSVXBBLJE-UHFFFAOYSA-N 0 0 420.465 2.562 50 10 biogenic HFCARN COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)c(OC)c1 ZINC000020603964 568636001 /nfs/dbraw/zinc/63/60/01/568636001.db2.gz DQKJIARQXXVSBZ-OAQYLSRUSA-N 0 0 413.518 2.573 50 10 HFCARN Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)c1 ZINC000020604098 568636117 /nfs/dbraw/zinc/63/61/17/568636117.db2.gz KSNYXTQAKAAMIW-OAQYLSRUSA-N 0 0 417.575 2.721 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3cccc4c(=O)c5c([nH]c34)CCC5)CC2)cc1 ZINC000021151129 568672249 /nfs/dbraw/zinc/67/22/49/568672249.db2.gz MNQIIUAYWGSTLQ-UHFFFAOYSA-N 0 0 403.482 2.988 50 10 HFCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1nnn2c1c(=O)[nH]c1ccccc12 ZINC000096397378 568746304 /nfs/dbraw/zinc/74/63/04/568746304.db2.gz HDIZSTVZPLULNZ-UHFFFAOYSA-N 0 0 402.458 2.903 50 10 HFCARN Cc1cc(C(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(C)n1-c1ccccc1 ZINC000012528696 568843894 /nfs/dbraw/zinc/84/38/94/568843894.db2.gz QENTUAOALFXVJG-RTBURBONSA-N 0 0 422.481 2.995 50 10 HFCARN O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C1\C(=O)Nc2ccccc21 ZINC000004193773 568951021 /nfs/dbraw/zinc/95/10/21/568951021.db2.gz XLVQKVLJTKIRFT-ZCXUNETKSA-N 0 0 408.458 2.941 50 10 HFCARN CCCN(Cc1ccccc1O)C(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1 ZINC000084755244 568958245 /nfs/dbraw/zinc/95/82/45/568958245.db2.gz NEKAJWSYOZBPNV-UHFFFAOYSA-N 0 0 423.560 2.510 50 10 HFCARN COc1ccc(N2CCN([C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1 ZINC000008344123 568994009 /nfs/dbraw/zinc/99/40/09/568994009.db2.gz WMLAHDDDRWBKCV-OAQYLSRUSA-N 0 0 422.573 2.550 50 10 HFCARN COc1cc(C)cc(CN2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)c1O ZINC000035681498 569048846 /nfs/dbraw/zinc/04/88/46/569048846.db2.gz RKACTIITEDPEJY-JYRVWZFOSA-N 0 0 402.516 2.828 50 10 HFCARN O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCCC[C@@H]1CCO ZINC000006660988 569085119 /nfs/dbraw/zinc/08/51/19/569085119.db2.gz CCJIQGYHVUDYHV-DFSFMLJYSA-N 0 0 408.520 2.790 50 10 HFCARN CN(C)c1ccc(C=C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1 ZINC000036396732 569169218 /nfs/dbraw/zinc/16/92/18/569169218.db2.gz KMBJGJLRBXHKCR-UHFFFAOYSA-N 0 0 411.345 2.920 50 10 HFCARN COc1cccc(CNC(=O)C2=C3CCCN3c3ccc(F)cc3S2(=O)=O)c1 ZINC000065239721 569203464 /nfs/dbraw/zinc/20/34/64/569203464.db2.gz XZAIPXFVDGOBPC-UHFFFAOYSA-N 0 0 402.447 2.750 50 10 HFCARN Cn1ncc2c1nc(C(=O)NCc1ccc(N3CCCCC3)cc1)nc2N1CCCC1 ZINC000065257122 569208712 /nfs/dbraw/zinc/20/87/12/569208712.db2.gz QOTJQOSOOZXOAD-UHFFFAOYSA-N 0 0 419.533 2.884 50 10 HFCARN COc1ccc([C@@H]2C[C@@H](C)N(C(=O)c3cc(NS(C)(=O)=O)ccc3O)C2)cc1 ZINC000170634682 569275929 /nfs/dbraw/zinc/27/59/29/569275929.db2.gz ZMXCMYWQKBJVJK-UKRRQHHQSA-N 0 0 404.488 2.791 50 10 HFCARN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3c(Cl)nc4ccccn43)cc2)C1 ZINC000170648986 569292389 /nfs/dbraw/zinc/29/23/89/569292389.db2.gz WFXLXPIJYYESGC-HNNXBMFYSA-N 0 0 411.893 2.619 50 10 HFCARN CC(C)[C@H](C(=O)NCCCn1ccnc1)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009187715 571235114 /nfs/dbraw/zinc/23/51/14/571235114.db2.gz KKFHNFQJJWMKQL-RBFDBLARSA-N 0 0 418.544 2.908 50 10 HFCARN COc1ccc2c(c1)c(/C=C1\SC(=S)N(N3CCOCC3)C1=O)c(C)n2C ZINC000009423204 571257603 /nfs/dbraw/zinc/25/76/03/571257603.db2.gz ARHKVIWVXLCHTD-BOPFTXTBSA-N 0 0 403.529 2.944 50 10 HFCARN COc1ccc(Nc2nc(OC)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000001175099 132240471 /nfs/dbraw/zinc/24/04/71/132240471.db2.gz QJXKMQJHJNWCSU-UHFFFAOYSA-N 0 0 422.489 2.968 50 10 HFCARN COCCNC(=O)/C(=C/c1ccc(N2CCOCC2)cc1)c1nc2ccccc2[nH]1 ZINC000005693420 132307518 /nfs/dbraw/zinc/30/75/18/132307518.db2.gz XWUKPMAYENEAPT-KNTRCKAVSA-N 0 0 406.486 2.703 50 10 HFCARN COc1ccc(N2CCN(C(=O)Cc3c(C)c4ccc(O)cc4oc3=O)CC2)cc1 ZINC000008764283 132333085 /nfs/dbraw/zinc/33/30/85/132333085.db2.gz KEIFSKZJSOEXHX-UHFFFAOYSA-N 0 0 408.454 2.707 50 10 biogenic HFCARN COc1ccc(N2CCN(C(=O)c3cc(=O)c(OCc4ccccc4)c[nH]3)CC2)cc1 ZINC000012069900 132353548 /nfs/dbraw/zinc/35/35/48/132353548.db2.gz ALUNLIIBEIVMGE-UHFFFAOYSA-N 0 0 419.481 2.925 50 10 HFCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017130557 520894203 /nfs/dbraw/zinc/89/42/03/520894203.db2.gz FOXZIOVVJXXVSZ-ZROIWOOFSA-N 0 0 400.326 2.865 50 10 HFCARN COc1ccc(N2CCN(C(=O)CSc3nnc4[nH]c5ccccc5n43)CC2)cc1 ZINC000009635284 536683132 /nfs/dbraw/zinc/68/31/32/536683132.db2.gz IPMXHQOUDKFLOT-UHFFFAOYSA-N 0 0 422.514 2.660 50 10 HFCARN CCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022666235 557715738 /nfs/dbraw/zinc/71/57/38/557715738.db2.gz VNHQBNMGJKRXDU-QFIPXVFZSA-N 0 0 416.591 2.555 50 10 HFCARN COCc1nc(N2CCN(c3ccc(OC)cc3)CC2)[nH]c(=O)c1CCC(C)C ZINC000022448886 558490180 /nfs/dbraw/zinc/49/01/80/558490180.db2.gz UTLXFLCTSUGDIZ-UHFFFAOYSA-N 0 0 400.523 2.840 50 10 HFCARN O=S(=O)(NCc1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1 ZINC000013649658 558558120 /nfs/dbraw/zinc/55/81/20/558558120.db2.gz OVASLBMFWJGCOK-UHFFFAOYSA-N 0 0 411.321 2.764 50 10 HFCARN CCOCCCN1C(=O)C(=Cc2cc3c(c(Br)c2)OCO3)NC1=S ZINC000015259101 558729895 /nfs/dbraw/zinc/72/98/95/558729895.db2.gz KOXSDDZQUKBFLZ-KPKJPENVSA-N 0 0 413.293 2.662 50 10 HFCARN COc1cc(OC)c([C@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc1OC ZINC000035323835 558790318 /nfs/dbraw/zinc/79/03/18/558790318.db2.gz QYLQSYJTOFMWEI-NRFANRHFSA-N 0 0 403.431 2.568 50 10 HFCARN COc1ccccc1/C=C1\SC(=S)N(CC(=O)Nc2nnc(C)s2)C1=O ZINC000017044865 558812980 /nfs/dbraw/zinc/81/29/80/558812980.db2.gz GAOKEHFOLXVWKZ-GHXNOFRVSA-N 0 0 406.514 2.695 50 10 HFCARN COc1ccc(N2CCN(Cc3nc(N)nc(Nc4cccc(OC)c4)n3)CC2)cc1 ZINC000054146938 558866298 /nfs/dbraw/zinc/86/62/98/558866298.db2.gz CGQONZMIIZZVAO-UHFFFAOYSA-N 0 0 421.505 2.537 50 10 HFCARN Oc1ccc(C2N3CC4(c5ccccc5)CN2CC(c2ccccc2)(C3)C4O)cc1O ZINC000019332215 558868768 /nfs/dbraw/zinc/86/87/68/558868768.db2.gz NGGDKMOGKHYTRX-UHFFFAOYSA-N 0 0 414.505 2.978 50 10 HFCARN O=S(=O)(c1ccccc1)N1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000019373661 558880954 /nfs/dbraw/zinc/88/09/54/558880954.db2.gz SKALEENXERQVOF-UHFFFAOYSA-N 0 0 411.321 2.661 50 10 HFCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2)c1O ZINC000108156277 560898154 /nfs/dbraw/zinc/89/81/54/560898154.db2.gz GKJGFJJPLKUNTR-LDADJPATSA-N 0 0 416.437 2.654 50 10 HFCARN COC(=O)C1CCN(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1 ZINC000014920719 568455612 /nfs/dbraw/zinc/45/56/12/568455612.db2.gz KXPVWUCLTUPERT-UHFFFAOYSA-N 0 0 412.486 2.933 50 10 HFCARN COc1ccc2c3c(n(CC(=O)NC(C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604403904 568492284 /nfs/dbraw/zinc/49/22/84/568492284.db2.gz DBWJAJDKBYUXOH-UHFFFAOYSA-N 0 0 406.438 2.755 50 10 biogenic HFCARN COc1ccc2c3c(n(CCc4ncn(C)n4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404199 568492287 /nfs/dbraw/zinc/49/22/87/568492287.db2.gz LBSFRYBDLSEEMR-UHFFFAOYSA-N 0 0 416.437 2.601 50 10 biogenic HFCARN O=C(NCCc1ccc(O)c(O)c1)[C@@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 ZINC000012388964 568683631 /nfs/dbraw/zinc/68/36/31/568683631.db2.gz WCWXRFHGPYKEHS-QGZVFWFLSA-N 0 0 407.470 2.790 50 10 HFCARN CN1CCCc2cc([C@H](CNC(=O)COc3ccccc3)N3CCOCC3)ccc21 ZINC000021886904 568758661 /nfs/dbraw/zinc/75/86/61/568758661.db2.gz QUKQRKNVMPPYGY-QHCPKHFHSA-N 0 0 409.530 2.638 50 10 HFCARN CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O ZINC000000981887 568760353 /nfs/dbraw/zinc/76/03/53/568760353.db2.gz ZMUKRSJITNMBHD-YBEGLDIGSA-N 0 0 405.501 2.798 50 10 HFCARN CCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000005857830 568826051 /nfs/dbraw/zinc/82/60/51/568826051.db2.gz QTRBJYBPJZBYAY-HLVNSREUSA-N 0 0 416.528 2.507 50 10 HFCARN O=C1CSC(=S)N1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000003203978 568861676 /nfs/dbraw/zinc/86/16/76/568861676.db2.gz XIERHYHZBJRMTK-OPQOLIRYSA-N 0 0 406.488 2.654 50 10 HFCARN CCS(=O)(=O)N[C@H](C)[C@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000004061793 568881384 /nfs/dbraw/zinc/88/13/84/568881384.db2.gz SBVZRXRXBYHMNK-OXQOHEQNSA-N 0 0 423.604 2.948 50 10 HFCARN COc1ccccc1C(=O)NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000001301008 568913221 /nfs/dbraw/zinc/91/32/21/568913221.db2.gz KMNKEKLVAMCZOS-PFONDFGASA-N 0 0 411.464 2.564 50 10 HFCARN Cc1nc(CSc2ccccc2C(=O)N2CCS(=O)(=O)[C@H]3CCCC[C@@H]32)no1 ZINC000084281440 568945408 /nfs/dbraw/zinc/94/54/08/568945408.db2.gz HHISCKVZKRJOFP-RDJZCZTQSA-N 0 0 421.544 2.852 50 10 HFCARN CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3nnc(-n4cccc4)s3)C2)cc1 ZINC000015728157 568978901 /nfs/dbraw/zinc/97/89/01/568978901.db2.gz KWHXWFBEQPWDER-QGZVFWFLSA-N 0 0 410.547 2.928 50 10 HFCARN CC[C@H](C)N1C(=O)C(=Cc2[nH]c3ccccc3c2CCNC(C)=O)C(=O)NC1=S ZINC000006555294 569065430 /nfs/dbraw/zinc/06/54/30/569065430.db2.gz IMXFDEVFVAWBFL-IEMQHYRPSA-N 0 0 412.515 2.683 50 10 HFCARN COc1ccccc1/C=C1\SC(=S)N(CC(=O)N2CCCC[C@H]2CCO)C1=O 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ZINC000604405878 568490804 /nfs/dbraw/zinc/49/08/04/568490804.db2.gz SOEKZMZCWIBYCA-UHFFFAOYSA-N 0 0 408.421 2.943 50 10 biogenic HFCARN Cc1cc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)ccc1F ZINC000020604105 568636131 /nfs/dbraw/zinc/63/61/31/568636131.db2.gz XQNDFHCUDFHDGB-NRFANRHFSA-N 0 0 421.538 2.552 50 10 HFCARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)N2CCOCC2)cc1 ZINC000020604078 568636134 /nfs/dbraw/zinc/63/61/34/568636134.db2.gz ZCQMAUCIOGCTHV-FQEVSTJZSA-N 0 0 423.966 2.758 50 10 HFCARN O=c1oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)cc1-c1ccc(Cl)cc1 ZINC000020605085 568636350 /nfs/dbraw/zinc/63/63/50/568636350.db2.gz NLWZYHRABMWJTR-UHFFFAOYSA-N 0 0 414.889 2.929 50 10 HFCARN COc1ccc(-c2cc3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2=O)cc1OC ZINC000020605074 568636363 /nfs/dbraw/zinc/63/63/63/568636363.db2.gz XLHSZLNURASZBC-UHFFFAOYSA-N 0 0 410.470 2.930 50 10 HFCARN COc1ccc(N2CCN(CCNC(=O)Cc3noc4ccc(C)cc34)CC2)cc1 ZINC000015675103 568963132 /nfs/dbraw/zinc/96/31/32/568963132.db2.gz GMUKURSNPQMSCT-UHFFFAOYSA-N 0 0 408.502 2.626 50 10 HFCARN CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)c1 ZINC000015732631 568982850 /nfs/dbraw/zinc/98/28/50/568982850.db2.gz NCIPHKAGHCIQCG-UHFFFAOYSA-N 0 0 409.427 2.611 50 10 HFCARN Cc1nc[nH]c1CSCCNC(=O)c1ccc(C)c(-n2nnc3cccnc32)c1 ZINC000085621718 569004797 /nfs/dbraw/zinc/00/47/97/569004797.db2.gz QBGXYYVJMAVPEA-UHFFFAOYSA-N 0 0 407.503 2.819 50 10 HFCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC(C)(C)C)N2CCc3ccccc3C2)cc1 ZINC000035392522 569034700 /nfs/dbraw/zinc/03/47/00/569034700.db2.gz AISVTHSJEUGKQI-QFIPXVFZSA-N 0 0 422.573 2.883 50 10 HFCARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(C)C(=O)C1CCC1 ZINC000035962433 569068884 /nfs/dbraw/zinc/06/88/84/569068884.db2.gz WLZUMVBTXNEETL-HXUWFJFHSA-N 0 0 408.502 2.970 50 10 HFCARN C[C@H](c1ccccc1)N1C(=O)/C(=C2\c3ccccc3N(CC(N)=O)C2=O)SC1=S ZINC000027024796 569070952 /nfs/dbraw/zinc/07/09/52/569070952.db2.gz XURZQFMXCXXQDQ-NUMWXTGKSA-N 0 0 423.519 2.851 50 10 HFCARN C[C@@H](c1ccccc1)N1C(=O)/C(=C2\c3ccccc3N(CC(N)=O)C2=O)SC1=S ZINC000027024794 569070981 /nfs/dbraw/zinc/07/09/81/569070981.db2.gz XURZQFMXCXXQDQ-GHXQLAGASA-N 0 0 423.519 2.851 50 10 HFCARN Cc1nnc2ccc(N3N=C(C)C(=CNc4ccc(Br)cc4)C3=O)nn12 ZINC000036354264 569147918 /nfs/dbraw/zinc/14/79/18/569147918.db2.gz XRSJKIBYWYUFGU-NTEUORMPSA-N 0 0 412.251 2.914 50 10 HFCARN CN(C)c1ccc(CNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1 ZINC000006901915 569177912 /nfs/dbraw/zinc/17/79/12/569177912.db2.gz CQTGPQYEYYLLRH-UHFFFAOYSA-N 0 0 410.547 2.928 50 10 HFCARN CCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000065169716 569189051 /nfs/dbraw/zinc/18/90/51/569189051.db2.gz PMFSLTLEYPBNIN-HSZRJFAPSA-N 0 0 407.514 2.880 50 10 HFCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc2c1CCN2C(=O)C1CC1 ZINC000065209991 569196554 /nfs/dbraw/zinc/19/65/54/569196554.db2.gz OVTGFEQSALVNOV-UHFFFAOYSA-N 0 0 405.498 2.752 50 10 HFCARN Cc1nn(C)c(C)c1/C=C1\SC(N2CCN(Cc3ccc(F)cc3)CC2)=NC1=O ZINC000036621410 569212011 /nfs/dbraw/zinc/21/20/11/569212011.db2.gz ZLMUEOUYCGMKCM-UNOMPAQXSA-N 0 0 413.522 2.964 50 10 HFCARN CCN(CC)c1ccc(CNC(=O)c2ccc3c(c2)n(C)c(=O)c2ccnn23)cc1 ZINC000065270670 569213327 /nfs/dbraw/zinc/21/33/27/569213327.db2.gz XAOAKBVUWXFBCY-UHFFFAOYSA-N 0 0 403.486 2.962 50 10 HFCARN CN1CCCc2cc([C@@H](CNC(=O)c3ccc4c(c3)OCO4)N3CCOCC3)ccc21 ZINC000013008361 569406774 /nfs/dbraw/zinc/40/67/74/569406774.db2.gz KEVVYNAPFJCWGY-OAQYLSRUSA-N 0 0 423.513 2.601 50 10 HFCARN CCC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1cccc(OC)c1O ZINC000009421835 571257185 /nfs/dbraw/zinc/25/71/85/571257185.db2.gz WJNPYKJEBJMWBX-KRWDZBQOSA-N 0 0 417.487 2.860 50 10 HFCARN Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2)cc1C ZINC000009435022 571258706 /nfs/dbraw/zinc/25/87/06/571258706.db2.gz PVLNHVFTPZDCNA-UHFFFAOYSA-N 0 0 421.453 2.755 50 10 HFCARN CCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000001457218 132246631 /nfs/dbraw/zinc/24/66/31/132246631.db2.gz RXGDITPRHCBJDM-NRFANRHFSA-N 0 0 409.486 2.548 50 10 HFCARN Cc1c2ccc([O-])c(C[NH2+]CCN3CCOCC3)c2oc(=O)c1Cc1ccccc1 ZINC000020589081 525965368 /nfs/dbraw/zinc/96/53/68/525965368.db2.gz QJPGTUQMKNLPRB-UHFFFAOYSA-N 0 0 408.498 2.820 50 10 HFCARN COc1ccc(-c2noc(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000006859399 536533754 /nfs/dbraw/zinc/53/37/54/536533754.db2.gz DDOVWYAJTLSQCH-UHFFFAOYSA-N 0 0 408.458 2.645 50 10 HFCARN COc1ccc(N2CCN(C(=O)CSc3cc(=O)n(C)c4ccccc34)CC2)cc1 ZINC000004920825 536682670 /nfs/dbraw/zinc/68/26/70/536682670.db2.gz MTDMDGRKAXXITA-UHFFFAOYSA-N 0 0 423.538 2.988 50 10 HFCARN COc1ccc(N2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)CC2)cc1 ZINC000008588346 536690803 /nfs/dbraw/zinc/69/08/03/536690803.db2.gz FSDRWZAYFRFIQQ-UHFFFAOYSA-N 0 0 424.526 2.684 50 10 HFCARN CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2C)c1 ZINC000000977436 557129357 /nfs/dbraw/zinc/12/93/57/557129357.db2.gz CVNBOTNDDFGLSB-UHFFFAOYSA-N 0 0 409.442 2.705 50 10 HFCARN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000001176688 557228117 /nfs/dbraw/zinc/22/81/17/557228117.db2.gz NVHHKGIGPMEGAU-UHFFFAOYSA-N 0 0 412.471 2.909 50 10 HFCARN COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004030197 557506046 /nfs/dbraw/zinc/50/60/46/557506046.db2.gz DPKIQNRSUDLYPY-LJQANCHMSA-N 0 0 402.516 2.591 50 10 HFCARN Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)c(C)c1 ZINC000022665918 557715443 /nfs/dbraw/zinc/71/54/43/557715443.db2.gz IIJFWSJQJXMTCB-NRFANRHFSA-N 0 0 417.575 2.721 50 10 HFCARN CN1CCc2cc([C@@H](CNC(=O)c3ccc(F)c(F)c3)N3CCOCC3)ccc21 ZINC000022733464 557807432 /nfs/dbraw/zinc/80/74/32/557807432.db2.gz FOHIFFWJQFBBDG-OAQYLSRUSA-N 0 0 401.457 2.760 50 10 HFCARN CN(C)c1ccc(CN2CCN(CC(=O)Nc3cccc4nsnc43)CC2)cc1 ZINC000022752383 558507565 /nfs/dbraw/zinc/50/75/65/558507565.db2.gz BNLVUGOKTZMUQH-UHFFFAOYSA-N 0 0 410.547 2.514 50 10 HFCARN COc1ccc(N2CCN(CN3C(=O)NC4(CCCCCCC4)C3=O)CC2)cc1 ZINC000023652707 558565150 /nfs/dbraw/zinc/56/51/50/558565150.db2.gz SBXILYLZEXDZNO-UHFFFAOYSA-N 0 0 400.523 2.810 50 10 HFCARN COc1cccc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)c1OC ZINC000013714294 558577947 /nfs/dbraw/zinc/57/79/47/558577947.db2.gz BTDZCZLVKQNRTP-GDNBJRDFSA-N 0 0 416.480 2.956 50 10 HFCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCC(=O)NCc1ccccc1 ZINC000013914435 558602144 /nfs/dbraw/zinc/60/21/44/558602144.db2.gz KDJSAWZMZZJQST-YVLHZVERSA-N 0 0 414.508 2.879 50 10 HFCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc1OC ZINC000027530635 558674310 /nfs/dbraw/zinc/67/43/10/558674310.db2.gz NTEPGJXULAFPAQ-XNTDXEJSSA-N 0 0 415.496 2.939 50 10 HFCARN Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2C(=NC1=O)SN=C2S(=O)(=O)C(C)C ZINC000013574299 558844985 /nfs/dbraw/zinc/84/49/85/558844985.db2.gz PAARDQOACNZSHR-SBPWCSLQSA-N 0 0 415.500 2.876 50 10 HFCARN CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC(=O)N2CCN(C)CC2)C1=O ZINC000033317848 559055786 /nfs/dbraw/zinc/05/57/86/559055786.db2.gz JQYCAMITICCEPY-NMHNQTHPSA-N 0 0 415.584 2.998 50 10 HFCARN CCc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1 ZINC000033323832 559059454 /nfs/dbraw/zinc/05/94/54/559059454.db2.gz VQNITLUVCOFHPJ-SAPNQHFASA-N 0 0 403.573 2.614 50 10 HFCARN COc1ccc(COC(=O)C2C(C)=Nc3nnnn3[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000004884666 559196636 /nfs/dbraw/zinc/19/66/36/559196636.db2.gz MELKNYMJVGXNTO-HXUWFJFHSA-N 0 0 420.473 2.780 50 10 HFCARN C[C@H](OC(=O)c1cccn1C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005205281 560539135 /nfs/dbraw/zinc/53/91/35/560539135.db2.gz FZCBKJXCTFHHFS-ZDUSSCGKSA-N 0 0 402.406 2.985 50 10 HFCARN CCCCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)NC1=O)C[C@@H](C)CC2 ZINC000017270487 560706561 /nfs/dbraw/zinc/70/65/61/560706561.db2.gz STFBPFMHNNBXNR-JTQLQIEISA-N 0 0 421.544 2.657 50 10 HFCARN CCCCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)NC1=O)C[C@H](C)CC2 ZINC000017270491 560706590 /nfs/dbraw/zinc/70/65/90/560706590.db2.gz STFBPFMHNNBXNR-SNVBAGLBSA-N 0 0 421.544 2.657 50 10 HFCARN O=C(CS(=O)(=O)c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000005189757 568455353 /nfs/dbraw/zinc/45/53/53/568455353.db2.gz APUUKUCNADGJJW-UHFFFAOYSA-N 0 0 405.431 2.874 50 10 HFCARN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(Cl)cc3)C2=N)S1 ZINC000020208649 568594199 /nfs/dbraw/zinc/59/41/99/568594199.db2.gz JDOJSTVGILXEMH-WVFLBDEYSA-N 0 0 410.908 2.987 50 10 HFCARN CN(C)c1ccc([C@H](CNC(=O)c2cc3ccccc3oc2=O)N2CCOCC2)cc1 ZINC000020603875 568635989 /nfs/dbraw/zinc/63/59/89/568635989.db2.gz QGUIDONELZMWND-NRFANRHFSA-N 0 0 421.497 2.662 50 10 HFCARN COc1ccc(N2CCN(CCNC(=O)c3ccc4cccc(O)c4n3)CC2)cc1 ZINC000021157180 568673922 /nfs/dbraw/zinc/67/39/22/568673922.db2.gz MAQOYJIBDXGGPA-UHFFFAOYSA-N 0 0 406.486 2.501 50 10 HFCARN O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n21)NCc1ccc(Cl)cc1 ZINC000021537492 568712737 /nfs/dbraw/zinc/71/27/37/568712737.db2.gz KVVUORTVNGVKJG-UHFFFAOYSA-N 0 0 415.862 2.740 50 10 HFCARN CCN(CC)c1ccc(CNC(=O)c2nnn3c2c(=O)[nH]c2cc(F)ccc23)cc1 ZINC000096397706 568746290 /nfs/dbraw/zinc/74/62/90/568746290.db2.gz GIAQXVLEAFNXLY-UHFFFAOYSA-N 0 0 408.437 2.898 50 10 HFCARN CCNc1nc2nnc(SCC(=O)c3ccc(OC)cc3F)n2c(NCC)n1 ZINC000001095673 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