smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)cc(NC(=S)NCCCCN2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000004364644 132271711 /nfs/dbraw/zinc/27/17/11/132271711.db2.gz QVCQCFCFIKYGAP-UHFFFAOYSA-N 0 3 431.049 4.846 50 0 IJAAHN CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)Cc2cccnc2)CC1 ZINC000012308935 520465651 /nfs/dbraw/zinc/46/56/51/520465651.db2.gz WKDKYCMYERBWON-SFHVURJKSA-N 0 3 434.502 4.919 50 0 IJAAHN CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1cc3ccccc3o1)CC2 ZINC000012166039 520589344 /nfs/dbraw/zinc/58/93/44/520589344.db2.gz CHVOYTZVVOLCED-FTJBHMTQSA-N 0 3 432.564 4.953 50 0 IJAAHN CCOC(=O)CCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)CC ZINC000035844787 520636122 /nfs/dbraw/zinc/63/61/22/520636122.db2.gz VMIXPSROSXTXJV-OAQYLSRUSA-N 0 3 442.600 4.603 50 0 IJAAHN CCN(CC)CCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(cccc2F)s1 ZINC000012140867 520638345 /nfs/dbraw/zinc/63/83/45/520638345.db2.gz GWJFLOCBFJKTSN-UHFFFAOYSA-N 0 3 439.512 4.530 50 0 IJAAHN CCN(CC)CCN(C(=O)c1c(F)cccc1F)c1nc2c(s1)c(C)ccc2OC ZINC000012140903 520639241 /nfs/dbraw/zinc/63/92/41/520639241.db2.gz HACMXHDCPOGNBV-UHFFFAOYSA-N 0 3 433.524 4.880 50 0 IJAAHN CCCc1cc(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)no1 ZINC000012470179 521350038 /nfs/dbraw/zinc/35/00/38/521350038.db2.gz CYYSHXZNYGEWKF-UHFFFAOYSA-N 0 3 427.589 4.646 50 0 IJAAHN CCCc1nc2c(cnn2-c2ccccc2)c(N2CCCN(Cc3cccs3)CC2)n1 ZINC000035925685 521541836 /nfs/dbraw/zinc/54/18/36/521541836.db2.gz QVCNCGLZUNJFJG-UHFFFAOYSA-N 0 3 432.597 4.542 50 0 IJAAHN CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cc(C)c(C)cc2C)CC1)c1ccccc1 ZINC000012713910 523335507 /nfs/dbraw/zinc/33/55/07/523335507.db2.gz OQPHMFQSXXCWLU-AREMUKBSSA-N 0 3 446.595 4.972 50 0 IJAAHN COc1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1OC1CCN(C(C)C)CC1 ZINC000012475424 523673413 /nfs/dbraw/zinc/67/34/13/523673413.db2.gz HFAZPXOWRRIARR-FQRUVTKNSA-N 0 3 428.617 4.988 50 0 IJAAHN COCCNC(=O)c1ccc(OC2CCN(CC[C@H](C)c3ccc(C)o3)CC2)c(Cl)c1 ZINC000012298327 523925758 /nfs/dbraw/zinc/92/57/58/523925758.db2.gz WNXCRUVGHMAYMT-KRWDZBQOSA-N 0 3 448.991 4.655 50 0 IJAAHN COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccc(C(C)=O)cc2)CC1 ZINC000012431008 524446151 /nfs/dbraw/zinc/44/61/51/524446151.db2.gz KMPXEMPARSJSEW-UHFFFAOYSA-N 0 3 436.596 4.908 50 0 IJAAHN COc1ccccc1N1CCN([C@@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1 ZINC000020538718 524559826 /nfs/dbraw/zinc/55/98/26/524559826.db2.gz XSFSFULODWJHPX-OAQYLSRUSA-N 0 3 433.518 4.501 50 0 IJAAHN Cc1cc(-c2csc(NC(=O)c3ccc(CN(C)C)cc3)n2)c(C)n1C[C@H]1CCCO1 ZINC000012746017 526049075 /nfs/dbraw/zinc/04/90/75/526049075.db2.gz LADJPHDTUFIBRJ-HXUWFJFHSA-N 0 3 438.597 4.721 50 0 IJAAHN Cc1nn(C(C)C)c(C)c1CN1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000020906209 527590435 /nfs/dbraw/zinc/59/04/35/527590435.db2.gz IZWRIANJILIWJU-QHCPKHFHSA-N 0 3 430.040 4.521 50 0 IJAAHN CCOc1ccc2nc(N3CCC(N[C@@H](C)c4nc5ccccc5[nH]4)CC3)nc(C)c2c1 ZINC000011788952 535441936 /nfs/dbraw/zinc/44/19/36/535441936.db2.gz DHHCRSSDBXOTHC-KRWDZBQOSA-N 0 3 430.556 4.533 50 0 IJAAHN CCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)Cc1ccc(C)cc1 ZINC000034836525 555914142 /nfs/dbraw/zinc/91/41/42/555914142.db2.gz WZSOFHFSIVXOFA-UHFFFAOYSA-N 0 3 449.618 4.792 50 0 IJAAHN CN1CCC(NC(=O)c2cc3oc(-c4ccc(F)cc4)cc3n2Cc2ccccc2)CC1 ZINC000034922157 555932725 /nfs/dbraw/zinc/93/27/25/555932725.db2.gz DMBSNNXHXARXDL-UHFFFAOYSA-N 0 3 431.511 4.913 50 0 IJAAHN O=C(NCCc1ccccc1)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 ZINC000004670491 556005952 /nfs/dbraw/zinc/00/59/52/556005952.db2.gz VHAQRLKUCPOEFW-UHFFFAOYSA-N 0 3 428.576 4.837 50 0 IJAAHN Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(C)CC2)cc1 ZINC000008717683 556202460 /nfs/dbraw/zinc/20/24/60/556202460.db2.gz KKCQCNKXHWORHM-HXUWFJFHSA-N 0 3 426.358 4.723 50 0 IJAAHN CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1Cl ZINC000008925881 556233931 /nfs/dbraw/zinc/23/39/31/556233931.db2.gz ISNFMQGTGHQQNS-UHFFFAOYSA-N 0 3 439.339 4.753 50 0 IJAAHN CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3F)=NN12 ZINC000013750978 556299073 /nfs/dbraw/zinc/29/90/73/556299073.db2.gz NKIHUUSNUUGPFZ-LJQANCHMSA-N 0 3 430.321 4.554 50 0 IJAAHN C[C@@H](CNC(=O)c1ccco1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 ZINC000011790729 556355643 /nfs/dbraw/zinc/35/56/43/556355643.db2.gz TVPCXNSEAAALDG-IBGZPJMESA-N 0 3 429.520 4.657 50 0 IJAAHN CO[C@@H](C(=O)Nc1ccnn1C1CCN(C/C(C)=C/c2ccccc2)CC1)c1ccccc1 ZINC000011838385 556363239 /nfs/dbraw/zinc/36/32/39/556363239.db2.gz YPMRAJXRPLBKNT-MLBYCOPISA-N 0 3 444.579 4.950 50 0 IJAAHN CC(=O)NCCC1CCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)CC1 ZINC000011839824 556364170 /nfs/dbraw/zinc/36/41/70/556364170.db2.gz XYKJKKCALRTUNO-UHFFFAOYSA-N 0 3 430.596 4.894 50 0 IJAAHN COCCNC(=O)c1ccc(OC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c(Cl)c1 ZINC000011956565 556381180 /nfs/dbraw/zinc/38/11/80/556381180.db2.gz UJTZYYSOLJOREV-FPOVZHCZSA-N 0 3 447.019 4.552 50 0 IJAAHN CCSc1ncc(Cl)c(C(=O)NC[C@H](c2ccc(C)cc2)N2CCCCCC2)n1 ZINC000028290866 556449834 /nfs/dbraw/zinc/44/98/34/556449834.db2.gz BHVRBNRVVRPESQ-LJQANCHMSA-N 0 3 433.021 4.898 50 0 IJAAHN O[C@@H](COc1ccc(Br)cc1)CN(Cc1ccccc1)Cc1ccccc1 ZINC000016115814 556584076 /nfs/dbraw/zinc/58/40/76/556584076.db2.gz WNGGJGGXJPRFJK-JOCHJYFZSA-N 0 3 426.354 4.891 50 0 IJAAHN Clc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1 ZINC000016523830 556613803 /nfs/dbraw/zinc/61/38/03/556613803.db2.gz LXBJBTJFLWAJDR-UHFFFAOYSA-N 0 3 425.945 4.848 50 0 IJAAHN CCOc1cc(CN2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)ccc1OC ZINC000019228912 556717862 /nfs/dbraw/zinc/71/78/62/556717862.db2.gz YFCAYEMZAKJYAS-HSZRJFAPSA-N 0 3 444.019 4.534 50 0 IJAAHN CCN(CC)[C@H](CNC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1)c1ccsc1 ZINC000058133592 556760217 /nfs/dbraw/zinc/76/02/17/556760217.db2.gz NWUYGTOUBYKNBN-XMSQKQJNSA-N 0 3 442.629 4.967 50 0 IJAAHN COc1cccc(-c2cc3nc(SCCN4CCCC4)n(C4CC4)c(=O)c3s2)c1 ZINC000019797154 556916471 /nfs/dbraw/zinc/91/64/71/556916471.db2.gz AJMVYDIURQZFSI-UHFFFAOYSA-N 0 3 427.595 4.656 50 0 IJAAHN CCOc1ccc(CN(Cc2cc(=O)n3nc(C(C)(C)C)sc3n2)CC(C)C)cc1 ZINC000046032491 557025112 /nfs/dbraw/zinc/02/51/12/557025112.db2.gz RGVLGLDROYZMCJ-UHFFFAOYSA-N 0 3 428.602 4.505 50 0 IJAAHN Cc1ccc(CN2C(=O)C(CC(=O)Nc3cccc(F)c3)n3c4ccccc4nc32)cc1 ZINC000023382093 557089216 /nfs/dbraw/zinc/08/92/16/557089216.db2.gz LXFVQOVXZXOIND-QFIPXVFZSA-N 0 3 428.467 4.601 50 0 IJAAHN O=C(CC1C(=O)N(C2CCCC2)c2nc3ccccc3n21)Nc1ccccc1C(F)(F)F ZINC000023382357 557089571 /nfs/dbraw/zinc/08/95/71/557089571.db2.gz FZIQIUDFNKGGRM-LJQANCHMSA-N 0 3 442.441 4.914 50 0 IJAAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2C)cc1 ZINC000017887657 557127576 /nfs/dbraw/zinc/12/75/76/557127576.db2.gz MXDJBYWEIIEIQR-DNVJHFABSA-N 0 3 448.906 4.708 50 0 IJAAHN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1ccc(CN(C)C)cc1)CC2 ZINC000072235918 557200568 /nfs/dbraw/zinc/20/05/68/557200568.db2.gz JAVHKRKKEGIMKQ-DEOSSOPVSA-N 0 3 436.577 4.615 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000018119221 557238283 /nfs/dbraw/zinc/23/82/83/557238283.db2.gz QJAIQSRXULGGAZ-XPWALMASSA-N 0 3 426.497 4.952 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000102722059 557368851 /nfs/dbraw/zinc/36/88/51/557368851.db2.gz NPFRISRZXQKFFD-ISJGIBHGSA-N 0 3 436.467 4.597 50 0 IJAAHN O=c1c(-c2ccccc2)coc2c1ccc1c2CN(C[C@H]2CCCN3CCCC[C@H]23)CO1 ZINC000036584858 557516853 /nfs/dbraw/zinc/51/68/53/557516853.db2.gz BSKACKTYAIEHIH-HYBUGGRVSA-N 0 3 430.548 4.876 50 0 IJAAHN CN(C)CCN(Cc1ccco1)C(=O)c1oc2ccccc2c1NC(=O)c1cccc(F)c1 ZINC000008597878 562954110 /nfs/dbraw/zinc/95/41/10/562954110.db2.gz HTHNSEMKEHCSTM-UHFFFAOYSA-N 0 3 449.482 4.621 50 0 IJAAHN CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1CC1CCCCC1 ZINC000299769765 568756528 /nfs/dbraw/zinc/75/65/28/568756528.db2.gz PYMJIJRBRZHNFB-YADHBBJMSA-N 0 3 431.577 4.588 50 0 IJAAHN COc1cccc([C@@H]2C3=C(NCCN=C3c3ccc(Cl)cc3)C(=O)N2c2ccccc2)c1 ZINC000001409520 568787501 /nfs/dbraw/zinc/78/75/01/568787501.db2.gz DJUIJYZSDOGVAN-RUZDIDTESA-N 0 3 443.934 4.783 50 0 IJAAHN C[C@@H]1Sc2ccc(C(=O)N(CCN3CCCC3)Cc3ccc(Cl)cc3)cc2NC1=O ZINC000084678160 568799756 /nfs/dbraw/zinc/79/97/56/568799756.db2.gz ZTRUCVWDXMJCQN-INIZCTEOSA-N 0 3 444.000 4.511 50 0 IJAAHN CC[C@@H](C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 ZINC000084726740 568800367 /nfs/dbraw/zinc/80/03/67/568800367.db2.gz LVQPFMCHWHZNSC-MWTRTKDXSA-N 0 3 434.577 4.668 50 0 IJAAHN CC[C@H](C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 ZINC000084726737 568800541 /nfs/dbraw/zinc/80/05/41/568800541.db2.gz LVQPFMCHWHZNSC-QMHKHESXSA-N 0 3 434.577 4.668 50 0 IJAAHN CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(CC)CC)cc1 ZINC000011614759 568892376 /nfs/dbraw/zinc/89/23/76/568892376.db2.gz GDJPBVQQMKJPLA-DEOSSOPVSA-N 0 3 448.563 4.777 50 0 IJAAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2C)cc1 ZINC000238901816 568910212 /nfs/dbraw/zinc/91/02/12/568910212.db2.gz MXDJBYWEIIEIQR-ZLNRFVROSA-N 0 3 448.906 4.708 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000239434027 568911668 /nfs/dbraw/zinc/91/16/68/568911668.db2.gz YXEPNMZUECRAEI-NJDAHSKKSA-N 0 3 449.304 4.500 50 0 IJAAHN COc1c(F)cc(NC(=O)N(CCN(C)C)Cc2ccc(C(F)(F)F)cc2)cc1F ZINC000064531995 568931455 /nfs/dbraw/zinc/93/14/55/568931455.db2.gz CEQASAVCCSGROB-UHFFFAOYSA-N 0 3 431.405 4.588 50 0 IJAAHN Cc1cccc(OCc2nc(CN(CCN(C)C)C(=O)c3ccccc3C)cs2)c1C ZINC000036114315 568955117 /nfs/dbraw/zinc/95/51/17/568955117.db2.gz OPFRXTNJMUEKMB-UHFFFAOYSA-N 0 3 437.609 4.851 50 0 IJAAHN CC[C@H]1Cn2c(C(=O)NCCCN3CCc4ccccc4C3)cc3c2c(ccc3Cl)O1 ZINC000064816635 568964183 /nfs/dbraw/zinc/96/41/83/568964183.db2.gz RWFLADQTQFJCGS-IBGZPJMESA-N 0 3 437.971 4.644 50 0 IJAAHN O=C(Nc1ccccc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169679072 568990158 /nfs/dbraw/zinc/99/01/58/568990158.db2.gz UYUPUGYPQAVOMK-GGAORHGYSA-N 0 3 443.513 4.950 50 0 IJAAHN CC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304633 568994801 /nfs/dbraw/zinc/99/48/01/568994801.db2.gz QLJILDBLHNJYOV-JOCHJYFZSA-N 0 3 435.568 4.965 50 0 IJAAHN O=C(NCc1ccccc1CN1CCCCC1)c1nccnc1-c1nc2ccccc2s1 ZINC000009883930 569150261 /nfs/dbraw/zinc/15/02/61/569150261.db2.gz OJRXBOUSPUHIHF-UHFFFAOYSA-N 0 3 443.576 4.669 50 0 IJAAHN CSc1ccc([C@H](c2c(O)cc(C)n(Cc3ccccn3)c2=O)N2CCCCC2)cc1 ZINC000016993707 569169878 /nfs/dbraw/zinc/16/98/78/569169878.db2.gz DVBPATMCXIOVSQ-XMMPIXPASA-N 0 3 435.593 4.603 50 0 IJAAHN CC(C)Cn1ccc2cc(NC(=O)NCc3ccccc3CN3CCC(O)CC3)ccc21 ZINC000079019645 569322351 /nfs/dbraw/zinc/32/23/51/569322351.db2.gz POFAIYHFGRWACG-UHFFFAOYSA-N 0 3 434.584 4.576 50 0 IJAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1 ZINC000096399377 569400046 /nfs/dbraw/zinc/40/00/46/569400046.db2.gz ZYDAHEGZTMBXSH-UHFFFAOYSA-N 0 3 425.532 4.813 50 0 IJAAHN Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN[C@H]2CCCc3ccccc32)cc1 ZINC000003285025 569444051 /nfs/dbraw/zinc/44/40/51/569444051.db2.gz LIUJBIDTVYGSQN-DEOSSOPVSA-N 0 3 427.548 4.531 50 0 IJAAHN Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN4CCCC[C@@H]4C)ccc3c2=O)c1 ZINC000008763873 569474484 /nfs/dbraw/zinc/47/44/84/569474484.db2.gz WGWDTMBBGUPPEA-VQTJNVASSA-N 0 3 437.536 4.816 50 0 IJAAHN CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccccc2F)s1 ZINC000008827397 569477624 /nfs/dbraw/zinc/47/76/24/569477624.db2.gz KIAZZQOJISYJME-KRWDZBQOSA-N 0 3 441.871 4.749 50 0 IJAAHN CN(C(=O)c1cc2c(-c3ccccc3)nn(-c3ccccc3)c2s1)C1CCN(C)CC1 ZINC000009049535 569498570 /nfs/dbraw/zinc/49/85/70/569498570.db2.gz SSQNOYNJVCHSRL-UHFFFAOYSA-N 0 3 430.577 4.920 50 0 IJAAHN COc1ccc([C@H](CN[C@@H](C)C(=O)N2CCc3ccccc32)c2c[nH]c3ccccc32)cc1 ZINC000009258028 569516880 /nfs/dbraw/zinc/51/68/80/569516880.db2.gz QNNUETBTSYFVHJ-CYFREDJKSA-N 0 3 439.559 4.876 50 0 IJAAHN CC1(C)Cc2c(C(N)=O)c(NC(=O)c3ccc(-c4ccccc4)cc3)sc2C(C)(C)N1 ZINC000009639626 569555192 /nfs/dbraw/zinc/55/51/92/569555192.db2.gz KXCJIHKGXHSMPA-UHFFFAOYSA-N 0 3 433.577 4.926 50 0 IJAAHN COc1ccc(CSc2nc3ccsc3c(=O)n2CCCN2CCCCC2)cc1F ZINC000071327639 569575306 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IJAAHN CCN(CC)CCN(C(=O)c1cc2ccccc2oc1=O)c1nc2ccc(C)cc2s1 ZINC000009604211 569551837 /nfs/dbraw/zinc/55/18/37/569551837.db2.gz HTSWWYRRCFJMFL-UHFFFAOYSA-N 0 3 435.549 4.700 50 0 IJAAHN COc1ccc(Nc2cc(C(=O)NCCN3CCCCCC3)c3ccccc3n2)c(OC)c1 ZINC000009680659 569560186 /nfs/dbraw/zinc/56/01/86/569560186.db2.gz YYEAWPUDZFIQJW-UHFFFAOYSA-N 0 3 448.567 4.601 50 0 IJAAHN COc1ccc([C@H](CNC(=O)N[C@@H]2CCSc3c(F)cccc32)N2CCCC2)cc1 ZINC000010037551 569577453 /nfs/dbraw/zinc/57/74/53/569577453.db2.gz SXNLTJPLHRTJLR-RTWAWAEBSA-N 0 3 429.561 4.508 50 0 IJAAHN CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1ccc(C)cc1 ZINC000010233065 569579422 /nfs/dbraw/zinc/57/94/22/569579422.db2.gz HLCAOAUUEABFQJ-JOCHJYFZSA-N 0 3 438.955 4.950 50 0 IJAAHN CN(C)CCNC(=O)c1ccccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000010312749 569580907 /nfs/dbraw/zinc/58/09/07/569580907.db2.gz KKIOKZQITHDJSL-UHFFFAOYSA-N 0 3 446.334 4.797 50 0 IJAAHN CCOc1cccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3OC)CC2)c1 ZINC000012584622 521336654 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/nfs/dbraw/zinc/08/11/23/569081123.db2.gz UZXREUAOSIIJIU-GCJKJVERSA-N 0 3 441.547 4.720 50 0 IJAAHN CC[C@H](C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2C)C(C)C)cc1 ZINC000089942357 569168422 /nfs/dbraw/zinc/16/84/22/569168422.db2.gz SXPBUKCPHNBJMU-XDHUDOTRSA-N 0 3 430.614 4.837 50 0 IJAAHN c1nc2c(ncnc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1-c1ccccc1 ZINC000019926050 569257276 /nfs/dbraw/zinc/25/72/76/569257276.db2.gz KYJRRKMUXAQFLV-UHFFFAOYSA-N 0 3 446.558 4.727 50 0 IJAAHN Cc1c(=O)c2cccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2oc1-c1ccccc1 ZINC000079193101 569328274 /nfs/dbraw/zinc/32/82/74/569328274.db2.gz NDLVQNHULRWCPT-NZQKXSOJSA-N 0 3 430.548 4.763 50 0 biogenic IJAAHN CC(C)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C(=S)N2C(=O)c1ccc(F)cc1 ZINC000020436116 569365426 /nfs/dbraw/zinc/36/54/26/569365426.db2.gz RTBKVTBGWMQBMZ-UHFFFAOYSA-N 0 3 443.975 4.952 50 0 IJAAHN Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(C2CCCCC2)CC1 ZINC000096386168 569398412 /nfs/dbraw/zinc/39/84/12/569398412.db2.gz YEESTTFPABEXHU-UHFFFAOYSA-N 0 3 442.607 4.997 50 0 IJAAHN CC(=O)c1cc(CCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)oc1C ZINC000057270860 569430356 /nfs/dbraw/zinc/43/03/56/569430356.db2.gz QZYUVKAWMHPAPM-UHFFFAOYSA-N 0 3 445.563 4.684 50 0 IJAAHN CC(C)(C)c1ccc(-c2nnc(SCCNCCO)n2-c2ccc(Cl)cc2)cc1 ZINC000003359383 569447803 /nfs/dbraw/zinc/44/78/03/569447803.db2.gz MGJJRMZXIJDGBI-UHFFFAOYSA-N 0 3 431.005 4.559 50 0 IJAAHN Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccccc1 ZINC000040086859 569486769 /nfs/dbraw/zinc/48/67/69/569486769.db2.gz YGWPYOQCKAGFMA-UHFFFAOYSA-N 0 3 427.548 4.642 50 0 IJAAHN COc1cccc(OC)c1OCCOCCN1CCC(c2nc3ccccc3s2)CC1 ZINC000009049461 569498556 /nfs/dbraw/zinc/49/85/56/569498556.db2.gz ACUYCPCGOBDOTQ-UHFFFAOYSA-N 0 3 442.581 4.589 50 0 IJAAHN O=C(C1COc2ccccc2O1)N(Cc1ccccn1)c1nc2c(cccc2Cl)s1 ZINC000010187579 569578594 /nfs/dbraw/zinc/57/85/94/569578594.db2.gz MHAJOVWFUIWFMR-SFHVURJKSA-N 0 3 437.908 4.718 50 0 IJAAHN CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1cccc(F)c1 ZINC000010233069 569579456 /nfs/dbraw/zinc/57/94/56/569579456.db2.gz ACRMPVOIGTUAIH-OAQYLSRUSA-N 0 3 442.918 4.781 50 0 IJAAHN CCc1nc(C)c(CN2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)[nH]1 ZINC000045967925 569586913 /nfs/dbraw/zinc/58/69/13/569586913.db2.gz HYZUVBYESPFUEX-FQEVSTJZSA-N 0 3 432.568 4.807 50 0 IJAAHN COc1cccc(OC)c1OCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009353197 132314192 /nfs/dbraw/zinc/31/41/92/132314192.db2.gz ZOTBZQKTJRJBHS-UHFFFAOYSA-N 0 3 438.490 4.704 50 0 IJAAHN CCCCN1C(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)n2c3ccccc3nc21 ZINC000021005921 520562372 /nfs/dbraw/zinc/56/23/72/520562372.db2.gz LGWPNKLLLOBKAL-GOSISDBHSA-N 0 3 430.430 4.772 50 0 IJAAHN CCN(CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2c(cccc2Cl)s1 ZINC000012140871 520638524 /nfs/dbraw/zinc/63/85/24/520638524.db2.gz SJOIUDZNNQGGAB-UHFFFAOYSA-N 0 3 445.972 4.725 50 0 IJAAHN COCc1ccc(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)s1 ZINC000012572078 522945261 /nfs/dbraw/zinc/94/52/61/522945261.db2.gz WFDLAEZMUSQFBO-UHFFFAOYSA-N 0 3 444.641 4.914 50 0 IJAAHN CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2cccc(C(F)(F)F)c2)C1 ZINC000020927347 523994834 /nfs/dbraw/zinc/99/48/34/523994834.db2.gz WPESUPDLPGUYMH-UHFFFAOYSA-N 0 3 434.487 4.867 50 0 IJAAHN CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2cccc(Br)c2)C1 ZINC000020927250 523995977 /nfs/dbraw/zinc/99/59/77/523995977.db2.gz LWVUFATXKCIBTD-UHFFFAOYSA-N 0 3 445.386 4.611 50 0 IJAAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@H]3C=C12 ZINC000012659822 524227141 /nfs/dbraw/zinc/22/71/41/524227141.db2.gz OHPNSNVEQOAVGJ-AOSJACBOSA-N 0 3 439.596 4.783 50 0 biogenic IJAAHN COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cccc4c3OCO4)C2)cc1Cl ZINC000012197488 524483269 /nfs/dbraw/zinc/48/32/69/524483269.db2.gz WKENNUXOPPTVPI-INIZCTEOSA-N 0 3 430.932 4.708 50 0 IJAAHN Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C/C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000015425561 526288402 /nfs/dbraw/zinc/28/84/02/526288402.db2.gz CTEWKHYCEZFEHJ-BUHFOSPRSA-N 0 3 442.607 4.651 50 0 IJAAHN O=C(c1cn(CN2CCCCC2)c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 ZINC000020648655 526864779 /nfs/dbraw/zinc/86/47/79/526864779.db2.gz DAFLFBXJHBCHNW-UHFFFAOYSA-N 0 3 436.987 4.701 50 0 IJAAHN CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000002411056 555776678 /nfs/dbraw/zinc/77/66/78/555776678.db2.gz QLRWOYGPDXQTQX-HXUWFJFHSA-N 0 3 445.346 4.987 50 0 IJAAHN CC(C)CNC(=O)COc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1ccccc1)CC2 ZINC000034671483 555793214 /nfs/dbraw/zinc/79/32/14/555793214.db2.gz LZMCQQKTHMBREN-MUUNZHRXSA-N 0 3 428.576 4.985 50 0 IJAAHN COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C ZINC000008443912 556178716 /nfs/dbraw/zinc/17/87/16/556178716.db2.gz OYGLKMBISWIZGY-OAHLLOKOSA-N 0 3 449.389 4.602 50 0 IJAAHN CCN(CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1cccc(Cl)c1 ZINC000011787473 556354192 /nfs/dbraw/zinc/35/41/92/556354192.db2.gz QQMLXBDBZOCMSR-UHFFFAOYSA-N 0 3 431.945 4.830 50 0 IJAAHN CSc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cccn2-c2ccccn2)CC3)cc1 ZINC000011790284 556355612 /nfs/dbraw/zinc/35/56/12/556355612.db2.gz YXGNCJLOIIGMDU-JOCHJYFZSA-N 0 3 432.593 4.835 50 0 IJAAHN CN(Cc1ccccc1)C(=O)CCC1CCN(Cc2c[nH]nc2-c2cccc(F)c2)CC1 ZINC000011820060 556361889 /nfs/dbraw/zinc/36/18/89/556361889.db2.gz XGCSIFFRBQKXPF-UHFFFAOYSA-N 0 3 434.559 4.867 50 0 IJAAHN COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3cnn(-c4ccccc4)c3)C2)cc(OC)c1 ZINC000011956449 556381040 /nfs/dbraw/zinc/38/10/40/556381040.db2.gz CQQMLWVTSALLKU-FQEVSTJZSA-N 0 3 448.567 4.520 50 0 IJAAHN O=C(NC[C@H]1CCC2(CCN(Cc3ccccc3C(F)(F)F)CC2)O1)c1ccccc1 ZINC000011966702 556382099 /nfs/dbraw/zinc/38/20/99/556382099.db2.gz FIRKHFSSIFRDAM-HXUWFJFHSA-N 0 3 432.486 4.649 50 0 IJAAHN CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cc(C2CC2)on1 ZINC000012022171 556387097 /nfs/dbraw/zinc/38/70/97/556387097.db2.gz ZYFYKPKLDQZLSB-KRWDZBQOSA-N 0 3 435.490 4.598 50 0 IJAAHN O=C(CN[C@H](c1ccc(Cl)cc1)C1CC1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000014250000 556408494 /nfs/dbraw/zinc/40/84/94/556408494.db2.gz APRTVLMTJDIFTO-QHCPKHFHSA-N 0 3 425.960 4.692 50 0 IJAAHN CC(=O)NCCC1CCN(Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1 ZINC000014976783 556469148 /nfs/dbraw/zinc/46/91/48/556469148.db2.gz XPXXXXOUXIPBAD-UHFFFAOYSA-N 0 3 434.559 4.725 50 0 IJAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000013120031 556472001 /nfs/dbraw/zinc/47/20/01/556472001.db2.gz HMHLDYJYKYOIMH-SANMLTNESA-N 0 3 440.543 4.535 50 0 IJAAHN Cn1cc(CN2CCC(CN3CCCC3=O)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000015074578 556498481 /nfs/dbraw/zinc/49/84/81/556498481.db2.gz ZXRNDXZVZSRULY-UHFFFAOYSA-N 0 3 434.628 4.969 50 0 IJAAHN COc1cc(NC(=O)CC[C@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)cc(OC)c1 ZINC000015077473 556499588 /nfs/dbraw/zinc/49/95/88/556499588.db2.gz OQQZZTVBFIPUMC-QGZVFWFLSA-N 0 3 448.510 4.936 50 0 IJAAHN COc1ccccc1[C@@H]1c2ccc3ccccc3c2Oc2ncn(CCCN(C)C)c(=N)c21 ZINC000013575552 556525637 /nfs/dbraw/zinc/52/56/37/556525637.db2.gz OKDBXSITQRZRNQ-HSZRJFAPSA-N 0 3 440.547 4.762 50 0 IJAAHN CSc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1 ZINC000016742440 556636345 /nfs/dbraw/zinc/63/63/45/556636345.db2.gz VDRWRFKEQCCOCR-HXUWFJFHSA-N 0 3 442.968 4.665 50 0 IJAAHN COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)C[C@H]2C)c1 ZINC000096600550 556761592 /nfs/dbraw/zinc/76/15/92/556761592.db2.gz PRAKJIZVYUUZDJ-PDMVANRTSA-N 0 3 438.612 4.520 50 0 biogenic IJAAHN CC(C)c1ccc(NC(=O)CC2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1 ZINC000020103516 556981036 /nfs/dbraw/zinc/98/10/36/556981036.db2.gz WUQSUPVHZHDFBN-HSZRJFAPSA-N 0 3 439.519 4.671 50 0 IJAAHN Cc1ccc(NC(=O)CC2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1Cl ZINC000020103558 556981086 /nfs/dbraw/zinc/98/10/86/556981086.db2.gz YNADBAOJFUDMRQ-NRFANRHFSA-N 0 3 445.910 4.510 50 0 IJAAHN O=C(NCc1ccco1)C1CCN(Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000046055934 557027688 /nfs/dbraw/zinc/02/76/88/557027688.db2.gz BBPXELHYNWJUKH-UHFFFAOYSA-N 0 3 445.538 4.950 50 0 IJAAHN CSc1ccccc1CN1CCC(CNC(=O)c2ccccc2Br)CC1 ZINC000049523429 557114413 /nfs/dbraw/zinc/11/44/13/557114413.db2.gz WWMSTVHVCQEPEG-UHFFFAOYSA-N 0 3 433.415 4.813 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000102722061 557368877 /nfs/dbraw/zinc/36/88/77/557368877.db2.gz NPFRISRZXQKFFD-CCDWMCETSA-N 0 3 436.467 4.597 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(F)c4)[C@H]3C2=O)cc1 ZINC000102764074 557381347 /nfs/dbraw/zinc/38/13/47/557381347.db2.gz WMNHFELYSHGHNV-TZRRMPRUSA-N 0 3 446.478 4.666 50 0 IJAAHN COC(=O)c1c2c(sc1NC(=O)c1ccc(OC(C)C)cc1)C(C)(C)NC(C)(C)C2 ZINC000009639741 562974645 /nfs/dbraw/zinc/97/46/45/562974645.db2.gz RGCGPFQSEOUBKU-UHFFFAOYSA-N 0 3 430.570 4.734 50 0 IJAAHN CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 ZINC000016159083 563020853 /nfs/dbraw/zinc/02/08/53/563020853.db2.gz RKEWSXXUOLRFBX-UHFFFAOYSA-N 0 3 427.564 4.667 50 0 fda IJAAHN CCN1CCN(c2ccc(N[C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)cc2)CC1 ZINC000018942561 568628753 /nfs/dbraw/zinc/62/87/53/568628753.db2.gz LUMQQHAVHCMHIS-VWLOTQADSA-N 0 3 432.543 4.760 50 0 IJAAHN O=C(NCCN1CCCCCC1)c1ccc(Nc2ccnc(-c3ccc(F)cc3)n2)cc1 ZINC000085649567 568831071 /nfs/dbraw/zinc/83/10/71/568831071.db2.gz QCFNSYZFEKLQLS-UHFFFAOYSA-N 0 3 433.531 4.632 50 0 IJAAHN Cc1ccc(-c2noc(CCN(Cc3ccccc3)C[C@H](O)COC(C)C)n2)cc1Cl ZINC000036147448 568962538 /nfs/dbraw/zinc/96/25/38/568962538.db2.gz DROWHLCSHQIADC-NRFANRHFSA-N 0 3 443.975 4.529 50 0 IJAAHN CC(C)C(=O)N1CCc2cc(-c3ccc(C(=O)NCCN4CCCC[C@H]4C)cc3)ccc21 ZINC000065026935 569090151 /nfs/dbraw/zinc/09/01/51/569090151.db2.gz DQHJVSKCESHTMF-HXUWFJFHSA-N 0 3 433.596 4.503 50 0 IJAAHN O=C(NCCCN1CCc2ccccc2C1)c1ccc(-c2noc(-c3ccccc3)n2)s1 ZINC000065063034 569097800 /nfs/dbraw/zinc/09/78/00/569097800.db2.gz GAGSGFOKYKWWMC-UHFFFAOYSA-N 0 3 444.560 4.643 50 0 IJAAHN CCOc1ccccc1-c1nc(CC(=O)NC2CCN(Cc3ccccc3C)CC2)cs1 ZINC000036395602 569099138 /nfs/dbraw/zinc/09/91/38/569099138.db2.gz DMVWOTGTCRPSSR-UHFFFAOYSA-N 0 3 449.620 4.841 50 0 IJAAHN O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NC[C@@H](c1cccs1)N1CCCC1 ZINC000027607806 569274911 /nfs/dbraw/zinc/27/49/11/569274911.db2.gz GLIRGMIBELRIOF-SFHVURJKSA-N 0 3 429.973 4.942 50 0 IJAAHN CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccccc2F)s1 ZINC000002422861 569302279 /nfs/dbraw/zinc/30/22/79/569302279.db2.gz ATRXMAAYEBFAOM-LJQANCHMSA-N 0 3 435.480 4.732 50 0 IJAAHN CC(C)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C(=S)N2C(=O)c1ccccc1 ZINC000020436083 569365487 /nfs/dbraw/zinc/36/54/87/569365487.db2.gz QXSZUFMKVUTMIV-UHFFFAOYSA-N 0 3 425.985 4.813 50 0 IJAAHN Cc1ccc(-c2c3ccccc3c(=O)oc2C(=O)NCCN(C)Cc2ccccc2)cc1 ZINC000002939951 569426491 /nfs/dbraw/zinc/42/64/91/569426491.db2.gz MTGPWYGMBJKKGT-UHFFFAOYSA-N 0 3 426.516 4.630 50 0 IJAAHN c1ccc(COc2ccc(-c3noc(CN4CCN(C5CCCCC5)CC4)n3)cc2)cc1 ZINC000057427797 569434787 /nfs/dbraw/zinc/43/47/87/569434787.db2.gz MHFHOAMMHJRVPY-UHFFFAOYSA-N 0 3 432.568 4.766 50 0 IJAAHN CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccncc3)=NN12 ZINC000009461637 569537098 /nfs/dbraw/zinc/53/70/98/569537098.db2.gz GHXNBLMMZYJKJU-FQEVSTJZSA-N 0 3 441.373 4.590 50 0 IJAAHN CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3F)=NN12 ZINC000009498693 569541406 /nfs/dbraw/zinc/54/14/06/569541406.db2.gz LEFWCSGHWUHPTK-HXUWFJFHSA-N 0 3 444.348 4.944 50 0 IJAAHN Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(Cl)c1)N(CCCN(C)C)C3=O ZINC000010233081 569579435 /nfs/dbraw/zinc/57/94/35/569579435.db2.gz CLLRQVWFRWABCS-HXUWFJFHSA-N 0 3 445.346 4.905 50 0 IJAAHN CCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000010233152 569579479 /nfs/dbraw/zinc/57/94/79/569579479.db2.gz XKKZRMOIOVRMEB-DEOSSOPVSA-N 0 3 448.563 4.696 50 0 IJAAHN CCN(CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@H]1c1ccc(C(C)C)cc1 ZINC000010233198 569579514 /nfs/dbraw/zinc/57/95/14/569579514.db2.gz ARNZOIBIFRKDLG-XMMPIXPASA-N 0 3 448.563 4.812 50 0 IJAAHN CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)N2CCN(C3CCCCC3)CC2)c1C ZINC000020761710 518251245 /nfs/dbraw/zinc/25/12/45/518251245.db2.gz LHPLVWWBWFAIIK-UHFFFAOYSA-N 0 3 439.575 4.672 50 0 IJAAHN CCCCC[C@H](C)NCc1cnc(SC)nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000022644203 520309803 /nfs/dbraw/zinc/30/98/03/520309803.db2.gz IXGGKSFPUQAQPI-SFHVURJKSA-N 0 3 431.625 4.723 50 0 IJAAHN CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)Cc2cccnc2)CC1 ZINC000012308936 520466042 /nfs/dbraw/zinc/46/60/42/520466042.db2.gz WKDKYCMYERBWON-GOSISDBHSA-N 0 3 434.502 4.919 50 0 IJAAHN CC1CCN([C@H](CNC(=O)c2c[nH]c(=S)n2-c2ccccc2)c2cccs2)CC1 ZINC000022680946 521036601 /nfs/dbraw/zinc/03/66/01/521036601.db2.gz LGYPHYMLZHVEBG-GOSISDBHSA-N 0 3 426.611 4.799 50 0 IJAAHN COc1cc(C)c(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc1C ZINC000012442366 522190033 /nfs/dbraw/zinc/19/00/33/522190033.db2.gz DVVMJEOWTLIWMX-UHFFFAOYSA-N 0 3 432.568 4.527 50 0 IJAAHN COc1cc(CN2CCC(CO)(C[C@H]3CCCCO3)CC2)ccc1OCc1ccccc1 ZINC000012586220 522368949 /nfs/dbraw/zinc/36/89/49/522368949.db2.gz ACILSCYFXFWLDX-XMMPIXPASA-N 0 3 439.596 4.808 50 0 IJAAHN COc1cc(OC)c(CN2CCC[C@@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)c(OC)c1 ZINC000042475848 522792069 /nfs/dbraw/zinc/79/20/69/522792069.db2.gz XUTHZNMWCPORAD-OAHLLOKOSA-N 0 3 443.494 4.760 50 0 IJAAHN CCn1cc(CNC2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)cn1 ZINC000012166448 523382202 /nfs/dbraw/zinc/38/22/02/523382202.db2.gz DVIRGBGGICPHPK-UHFFFAOYSA-N 0 3 445.611 4.623 50 0 IJAAHN COc1ccc(C(=O)Nc2ccnn2C2CCN(CC[C@H](C)c3ccc(C)o3)CC2)cc1 ZINC000012314169 523760370 /nfs/dbraw/zinc/76/03/70/523760370.db2.gz CXNWEWDRUAJYFD-SFHVURJKSA-N 0 3 436.556 4.876 50 0 IJAAHN CN1CCCCC[C@H]1C(=O)N(Cc1ccc(OCCc2ccccn2)cc1)C1CCCC1 ZINC000012247348 523790125 /nfs/dbraw/zinc/79/01/25/523790125.db2.gz MVTORXXUUADGKU-SANMLTNESA-N 0 3 435.612 4.849 50 0 IJAAHN COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c(OC)c1OC ZINC000042437773 524029233 /nfs/dbraw/zinc/02/92/33/524029233.db2.gz HDAOXWFFMWZTCW-HNNXBMFYSA-N 0 3 443.494 4.760 50 0 IJAAHN C[C@@H]1CCCCN1CCNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1 ZINC000021538079 524108827 /nfs/dbraw/zinc/10/88/27/524108827.db2.gz SAUNFLILAJDPFT-OAQYLSRUSA-N 0 3 448.611 4.595 50 0 IJAAHN COc1ccc(Cl)cc1NC(=O)NCc1c2c(sc1-n1cccc1)CN(C)CC2 ZINC000020927183 524236820 /nfs/dbraw/zinc/23/68/20/524236820.db2.gz NMQHKPFXAWJEOW-UHFFFAOYSA-N 0 3 430.961 4.510 50 0 IJAAHN Cc1cccc(CN2CCC[C@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)n1 ZINC000012446538 524391934 /nfs/dbraw/zinc/39/19/34/524391934.db2.gz XLSSTYOVTRVCQO-FQEVSTJZSA-N 0 3 425.536 4.784 50 0 IJAAHN COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2csc(SC)n2)CC1 ZINC000012302601 524448580 /nfs/dbraw/zinc/44/85/80/524448580.db2.gz YUHHGIVGWXCROS-UHFFFAOYSA-N 0 3 447.670 4.884 50 0 IJAAHN Cc1ccc(-c2nnc(CCC(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)o2)cc1 ZINC000022681081 525843576 /nfs/dbraw/zinc/84/35/76/525843576.db2.gz PBHFREIZVCQJSO-FQEVSTJZSA-N 0 3 438.597 4.629 50 0 IJAAHN c1c(CNCc2ccccc2CN2CCOCC2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000013113465 526399392 /nfs/dbraw/zinc/39/93/92/526399392.db2.gz RGLAZBZXSAPSBJ-UHFFFAOYSA-N 0 3 438.575 4.661 50 0 IJAAHN O=C(CCC1CCN(Cc2cccn2-c2cccnc2)CC1)NCc1cccc(Cl)c1 ZINC000012435751 526407875 /nfs/dbraw/zinc/40/78/75/526407875.db2.gz PUBCEHLSQRMMKB-UHFFFAOYSA-N 0 3 436.987 4.834 50 0 IJAAHN c1csc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2CN2CCOCC2)c1 ZINC000013113429 526575772 /nfs/dbraw/zinc/57/57/72/526575772.db2.gz QASCSMJXZDKWRF-UHFFFAOYSA-N 0 3 444.604 4.723 50 0 IJAAHN O=C(CNCCc1ccc(F)cc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000013145763 526880928 /nfs/dbraw/zinc/88/09/28/526880928.db2.gz LBGWKSIBRNOIOH-NRFANRHFSA-N 0 3 425.891 4.582 50 0 IJAAHN O=C(Nc1ccc(CN2CCCCC2)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000035447431 527169046 /nfs/dbraw/zinc/16/90/46/527169046.db2.gz MSJCPODSLQPBEO-NRFANRHFSA-N 0 3 439.987 4.817 50 0 IJAAHN CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1ccccc1F ZINC000010233067 556328206 /nfs/dbraw/zinc/32/82/06/556328206.db2.gz HSQVILZYKNUADN-OAQYLSRUSA-N 0 3 442.918 4.781 50 0 IJAAHN c1c(CN(CC2CC2)C[C@@H]2CCCO2)c(-c2ccc3c(c2)OCO3)nn1Cc1ccccc1 ZINC000011816293 556358778 /nfs/dbraw/zinc/35/87/78/556358778.db2.gz AMAROVSOZYBAKP-DEOSSOPVSA-N 0 3 445.563 4.718 50 0 IJAAHN COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccnc(Cl)c2)CC1 ZINC000011873627 556369797 /nfs/dbraw/zinc/36/97/97/556369797.db2.gz GYTXFEGKSOFREL-UHFFFAOYSA-N 0 3 429.992 4.754 50 0 IJAAHN COc1ccc([C@H](CNC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)N2CCCC2)cc1 ZINC000014157514 556377966 /nfs/dbraw/zinc/37/79/66/556377966.db2.gz SDNQMDUCAUOBQS-DEOSSOPVSA-N 0 3 449.599 4.711 50 0 IJAAHN O=C(NC[C@@H]1CCC2(CCN(Cc3ccccc3C(F)(F)F)CC2)O1)c1ccccc1 ZINC000011966695 556382089 /nfs/dbraw/zinc/38/20/89/556382089.db2.gz FIRKHFSSIFRDAM-FQEVSTJZSA-N 0 3 432.486 4.649 50 0 IJAAHN CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(Cl)c1 ZINC000032580843 556404809 /nfs/dbraw/zinc/40/48/09/556404809.db2.gz IZWLNVPCTVXUQJ-FTJBHMTQSA-N 0 3 448.010 4.876 50 0 IJAAHN COc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@H](C)COc2ccccc2)CC1 ZINC000014980579 556470438 /nfs/dbraw/zinc/47/04/38/556470438.db2.gz VLXQEEVKZVAETN-LJQANCHMSA-N 0 3 449.555 4.640 50 0 IJAAHN O=C(NCCc1ccccn1)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000014980809 556470525 /nfs/dbraw/zinc/47/05/25/556470525.db2.gz SMLBLOLWLMWKCW-JOCHJYFZSA-N 0 3 449.982 4.956 50 0 IJAAHN COC(=O)c1sc2nc(CN3CCC[C@@H](C)C3)ccc2c1NC(=O)c1ccccc1C ZINC000015068776 556494101 /nfs/dbraw/zinc/49/41/01/556494101.db2.gz OOUUXRGIEMMYGF-OAHLLOKOSA-N 0 3 437.565 4.876 50 0 IJAAHN CN(CC[S@@](=O)c1cc(Cl)ccc1Cl)C1CCN(c2ccc(F)cc2)CC1 ZINC000072305180 556550292 /nfs/dbraw/zinc/55/02/92/556550292.db2.gz NNENWIDOPVCUAQ-MHZLTWQESA-N 0 3 429.388 4.841 50 0 IJAAHN CCCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000016752115 556637791 /nfs/dbraw/zinc/63/77/91/556637791.db2.gz RRGAXFPQEFESSW-DEOSSOPVSA-N 0 3 448.563 4.777 50 0 IJAAHN OCCOc1cccc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1 ZINC000042942828 556660095 /nfs/dbraw/zinc/66/00/95/556660095.db2.gz WPQLGTSFOAQLHI-LJQANCHMSA-N 0 3 445.485 4.846 50 0 IJAAHN Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1C ZINC000017097191 556661165 /nfs/dbraw/zinc/66/11/65/556661165.db2.gz UZEGAVPGZMJUGP-UHFFFAOYSA-N 0 3 430.658 4.504 50 0 IJAAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2C)cc1 ZINC000135682748 556688013 /nfs/dbraw/zinc/68/80/13/556688013.db2.gz MXDJBYWEIIEIQR-YTFSRNRJSA-N 0 3 448.906 4.708 50 0 IJAAHN O=C(NCCN1CCCCCC1)c1cccc([C@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 ZINC000033035783 556718407 /nfs/dbraw/zinc/71/84/07/556718407.db2.gz YPVQKVFBZUJOIP-DEOSSOPVSA-N 0 3 448.611 4.704 50 0 IJAAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2C)cc1 ZINC000138598261 556719145 /nfs/dbraw/zinc/71/91/45/556719145.db2.gz HPEUIIQOVQZUHQ-YTFSRNRJSA-N 0 3 448.906 4.708 50 0 IJAAHN CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1N1CCN(C2CCCCC2)CC1 ZINC000072328432 556725551 /nfs/dbraw/zinc/72/55/51/556725551.db2.gz UGKUBJYPOAGOHZ-UHFFFAOYSA-N 0 3 429.008 4.825 50 0 IJAAHN CCOc1ccc(-c2n[nH]cc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl ZINC000072329356 556727089 /nfs/dbraw/zinc/72/70/89/556727089.db2.gz IJEVWZZEWNTNPC-UHFFFAOYSA-N 0 3 438.959 4.523 50 0 IJAAHN COc1ccccc1-c1ncc(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)cn1 ZINC000055358303 556740520 /nfs/dbraw/zinc/74/05/20/556740520.db2.gz NLPADQCMHABLJU-SFHVURJKSA-N 0 3 431.565 4.521 50 0 IJAAHN CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN1CCN(c2cccc(Cl)c2)CC1 ZINC000061997006 556767069 /nfs/dbraw/zinc/76/70/69/556767069.db2.gz FEXOVCYMJHGVSI-AFFJLAOCSA-N 0 3 429.004 4.920 50 0 biogenic IJAAHN CCOc1ccc(CN(Cc2cc(=O)n3c(n2)sc2c3CCCC2)CC(C)C)cc1 ZINC000033069019 556838562 /nfs/dbraw/zinc/83/85/62/556838562.db2.gz CYLIEJRJYCAEEB-UHFFFAOYSA-N 0 3 425.598 4.692 50 0 IJAAHN CCN1CCN(Cc2ccc(-c3cc4c(ncnc4N[C@@H](C)c4ccccc4)[nH]3)cc2)CC1 ZINC000033196300 556887158 /nfs/dbraw/zinc/88/71/58/556887158.db2.gz OONFNUWBHFSNBT-FQEVSTJZSA-N 0 3 440.595 4.936 50 0 in-vitro IJAAHN C[C@H](Cc1cccnc1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000019836228 556928077 /nfs/dbraw/zinc/92/80/77/556928077.db2.gz OEOGTMTXLSTSFR-GOSISDBHSA-N 0 3 439.991 4.510 50 0 IJAAHN CC[C@@H](NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccc(Cl)cc1 ZINC000024255867 557142062 /nfs/dbraw/zinc/14/20/62/557142062.db2.gz HHAAPZXEMHYNTG-QAPCUYQASA-N 0 3 439.865 4.687 50 0 IJAAHN O=C(Nc1cccc(CNCc2ccccc2CN2CCOCC2)c1)c1ccc(Cl)cc1 ZINC000024828931 557164307 /nfs/dbraw/zinc/16/43/07/557164307.db2.gz WPMKHDJVOJKTFD-UHFFFAOYSA-N 0 3 449.982 4.714 50 0 IJAAHN CC(C)(C)OC(=O)Nc1ccc(CC(=O)NC[C@H](c2cccs2)N2CCCC2)cc1 ZINC000024832767 557171201 /nfs/dbraw/zinc/17/12/01/557171201.db2.gz VYBPLBYNCSFZKN-LJQANCHMSA-N 0 3 429.586 4.591 50 0 IJAAHN COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1ccc(CN(C)C)cc1)CC2 ZINC000072235917 557200412 /nfs/dbraw/zinc/20/04/12/557200412.db2.gz JAVHKRKKEGIMKQ-XMMPIXPASA-N 0 3 436.577 4.615 50 0 IJAAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]2C1=O ZINC000102723822 557369227 /nfs/dbraw/zinc/36/92/27/557369227.db2.gz UZHWSKWLWRXIMO-BHIFYINESA-N 0 3 436.870 4.839 50 0 IJAAHN CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2F)cc1 ZINC000102768386 557381213 /nfs/dbraw/zinc/38/12/13/557381213.db2.gz IXPCHQBOAOQVFT-TZRRMPRUSA-N 0 3 446.478 4.666 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@H]3C2=O)cc1 ZINC000102768386 557381214 /nfs/dbraw/zinc/38/12/14/557381214.db2.gz IXPCHQBOAOQVFT-TZRRMPRUSA-N 0 3 446.478 4.666 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C(=O)N1c1ccccc1 ZINC000102766449 557381335 /nfs/dbraw/zinc/38/13/35/557381335.db2.gz XQPYJQKPUOHFLY-PWRODBHTSA-N 0 3 438.405 4.757 50 0 IJAAHN COCCOc1c(Cl)cccc1NC(=O)N(C)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C ZINC000107364977 557535592 /nfs/dbraw/zinc/53/55/92/557535592.db2.gz WDXPUOQDUUUXML-PGRDOPGGSA-N 0 3 445.991 4.740 50 0 IJAAHN CCN(CC)CCN(C(=O)CCOc1ccccc1)c1nc2c(cc(F)cc2F)s1 ZINC000009151880 562967810 /nfs/dbraw/zinc/96/78/10/562967810.db2.gz DLLRQHVXCCUQBV-UHFFFAOYSA-N 0 3 433.524 4.718 50 0 IJAAHN CCN(CC)CCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(ccc(C)c2C)s1 ZINC000009521086 562972967 /nfs/dbraw/zinc/97/29/67/562972967.db2.gz OCQGLVNVNOUUIY-UHFFFAOYSA-N 0 3 439.581 4.559 50 0 IJAAHN COc1cc2nc(SCc3cccc(Cl)c3)n3c(nc(O)c3C(C)C)c2cc1OC ZINC000001399096 568785861 /nfs/dbraw/zinc/78/58/61/568785861.db2.gz LHBWMVSBWHZMHN-LJQANCHMSA-N 0 3 443.956 4.905 50 0 IJAAHN CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000015679413 568805161 /nfs/dbraw/zinc/80/51/61/568805161.db2.gz JUTIICPAEILXAM-UHFFFAOYSA-N 0 3 445.346 4.840 50 0 biogenic IJAAHN CCN1CCc2c(CNC(=O)NC34CC5CC(CC(C5)C3)C4)c(-n3cccc3)sc2C1 ZINC000015679542 568806131 /nfs/dbraw/zinc/80/61/31/568806131.db2.gz SLYDMGOHOSFENV-UHFFFAOYSA-N 0 3 438.641 4.685 50 0 IJAAHN CCOC(=O)c1c(C)oc2ncnc(NCC3CCN(Cc4cccc(Cl)c4)CC3)c21 ZINC000015727296 568812310 /nfs/dbraw/zinc/81/23/10/568812310.db2.gz YYZFDISXZZIZJY-UHFFFAOYSA-N 0 3 442.947 4.685 50 0 IJAAHN COc1ccc(Nc2nc(C(=O)NCCCN(C)Cc3ccccc3)cc3occc32)cc1 ZINC000085651141 568831789 /nfs/dbraw/zinc/83/17/89/568831789.db2.gz ILKKBHFEVRRXFA-UHFFFAOYSA-N 0 3 444.535 4.832 50 0 IJAAHN CCCN(Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1)C[C@@H](O)COCC ZINC000169679762 568991013 /nfs/dbraw/zinc/99/10/13/568991013.db2.gz ZLLNUXKKDNXHKA-HSZRJFAPSA-N 0 3 437.584 4.587 50 0 IJAAHN Cc1c2ccccc2oc1-c1noc(C(=O)NCC2CCN(Cc3ccccc3F)CC2)n1 ZINC000065009966 569088125 /nfs/dbraw/zinc/08/81/25/569088125.db2.gz JDSBKEZAUQEZHE-UHFFFAOYSA-N 0 3 448.498 4.572 50 0 IJAAHN FC(F)(F)c1cc(C2CC2)nc(Nc2nc3ccccc3n2CCN2CCCCC2)n1 ZINC000036618587 569124346 /nfs/dbraw/zinc/12/43/46/569124346.db2.gz RXJKBLALSIXKNF-UHFFFAOYSA-N 0 3 430.478 4.952 50 0 IJAAHN COc1cc2nc(SC/C=C/c3ccccc3)n3c(nc(O)c3C(C)C)c2cc1OC ZINC000008873481 569291641 /nfs/dbraw/zinc/29/16/41/569291641.db2.gz CDZDQXPZAMBJNI-OGECGYFKSA-N 0 3 435.549 4.765 50 0 IJAAHN C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000012862790 569304995 /nfs/dbraw/zinc/30/49/95/569304995.db2.gz ZEJRMEFSBLSGKA-ABHRVJCYSA-N 0 3 441.999 4.714 50 0 biogenic IJAAHN Cc1cc(NC(=O)NCC2CCN(Cc3ccccc3F)CC2)ccc1Br ZINC000013363933 569314155 /nfs/dbraw/zinc/31/41/55/569314155.db2.gz XBYKWVUIVXCCNW-UHFFFAOYSA-N 0 3 434.353 4.930 50 0 IJAAHN CCCN1CCN([C@@H](C)CCCN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)C2CC2)CC1 ZINC000078950814 569320509 /nfs/dbraw/zinc/32/05/09/569320509.db2.gz IUQMNWSVELATIE-IBGZPJMESA-N 0 3 445.051 4.551 50 0 IJAAHN COc1cc(Cl)c(C)cc1NC(=O)c1cc2cc3c4c(c2oc1=N)CCCN4CCC3 ZINC000020237378 569357482 /nfs/dbraw/zinc/35/74/82/569357482.db2.gz PMMYPZZTWSEGIO-UHFFFAOYSA-N 0 3 437.927 4.834 50 0 IJAAHN COc1ccc([C@@H]2C3=C(NCCN=C3c3ccc(Cl)cc3)C(=O)N2c2ccccc2)cc1 ZINC000095101400 569358273 /nfs/dbraw/zinc/35/82/73/569358273.db2.gz OJPWDHVQYPAPNI-RUZDIDTESA-N 0 3 443.934 4.783 50 0 IJAAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@@H]2C1=O ZINC000230081326 569434331 /nfs/dbraw/zinc/43/43/31/569434331.db2.gz UZHWSKWLWRXIMO-BHDDXSALSA-N 0 3 436.870 4.839 50 0 IJAAHN COc1cc(CN(C)C[C@H](O)COc2ccc(-c3ccccc3)cc2)ccc1OC(F)F ZINC000003390735 569449210 /nfs/dbraw/zinc/44/92/10/569449210.db2.gz JTAHTENRNIKJAW-NRFANRHFSA-N 0 3 443.490 4.835 50 0 IJAAHN COc1ccccc1[C@H]1c2c(ccc3ccccc32)Oc2ncn(CCCN(C)C)c(=N)c21 ZINC000009043074 569497867 /nfs/dbraw/zinc/49/78/67/569497867.db2.gz 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IJAAHN COc1ccccc1CNC(=O)c1ccc(C)nc1C1CCN(Cc2cccc(F)c2)CC1 ZINC000034730078 555869704 /nfs/dbraw/zinc/86/97/04/555869704.db2.gz UTSSPDWIRIUMFA-UHFFFAOYSA-N 0 3 447.554 4.847 50 0 IJAAHN COc1cccc(CN2C[C@H](CN(C(=O)C(C)C)C(C)C)[C@@H](c3cccc(F)c3)C2)c1 ZINC000034740826 555884007 /nfs/dbraw/zinc/88/40/07/555884007.db2.gz SVBWNJWVRAKOJD-RCZVLFRGSA-N 0 3 426.576 4.943 50 0 IJAAHN CCCN(CCC)CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1)CCC2 ZINC000004553409 556000871 /nfs/dbraw/zinc/00/08/71/556000871.db2.gz MDMVKYNKHGUHBE-UHFFFAOYSA-N 0 3 429.586 4.558 50 0 IJAAHN CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)CCc1nc2ccccc2s1 ZINC000011815177 556358307 /nfs/dbraw/zinc/35/83/07/556358307.db2.gz NYWWSIJEMCKKCF-UHFFFAOYSA-N 0 3 439.600 4.781 50 0 IJAAHN CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)Cc1cccc(C(F)(F)F)c1 ZINC000011815672 556358854 /nfs/dbraw/zinc/35/88/54/556358854.db2.gz ZLWFWMWDQOJLHM-UHFFFAOYSA-N 0 3 436.493 4.800 50 0 IJAAHN COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C/C(C)=C/c3ccccc3)CC2)c1 ZINC000011816715 556359713 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50 0 IJAAHN C[C@H](COc1ccccc1)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000015061581 556490241 /nfs/dbraw/zinc/49/02/41/556490241.db2.gz SRNJGFPPQOPKJK-JOCHJYFZSA-N 0 3 446.595 4.949 50 0 IJAAHN O=C([C@@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc21)c1ccccc1)N1CCOCC1 ZINC000013163990 556495412 /nfs/dbraw/zinc/49/54/12/556495412.db2.gz FPUFGJQPQZBRGE-DHLKQENFSA-N 0 3 445.588 4.551 50 0 IJAAHN CC(=O)Nc1cccc2nc(CN3CCC(CO)(Cc4ccccc4Cl)CC3)ccc21 ZINC000015073247 556497412 /nfs/dbraw/zinc/49/74/12/556497412.db2.gz VCPNYWVVLIIWLE-UHFFFAOYSA-N 0 3 437.971 4.664 50 0 IJAAHN Cc1cc(N2CCN(C3CCCC3)CC2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 ZINC000015839986 556556859 /nfs/dbraw/zinc/55/68/59/556556859.db2.gz HRJFJIIEVCYDTO-UHFFFAOYSA-N 0 3 447.480 4.927 50 0 IJAAHN O=C(NCCN1CCCCCC1)c1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1 ZINC000033010772 556659274 /nfs/dbraw/zinc/65/92/74/556659274.db2.gz HOMOSFKQOBFYCY-UHFFFAOYSA-N 0 3 433.531 4.632 50 0 IJAAHN Cc1cccc2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(-c3cccnc3)nc12 ZINC000017100550 556665439 /nfs/dbraw/zinc/66/54/39/556665439.db2.gz GAJBLHVNBWYGSI-UHFFFAOYSA-N 0 3 436.559 5.000 50 0 IJAAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000136255875 556689196 /nfs/dbraw/zinc/68/91/96/556689196.db2.gz ZTJMXKJXJKCFMB-YTFSRNRJSA-N 0 3 448.906 4.708 50 0 IJAAHN CCc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000055554746 556742243 /nfs/dbraw/zinc/74/22/43/556742243.db2.gz XIWWXGCTZCEPKF-UHFFFAOYSA-N 0 3 429.564 4.589 50 0 IJAAHN O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCCN(C[C@H]2CCCO2)CC1 ZINC000058229423 556774073 /nfs/dbraw/zinc/77/40/73/556774073.db2.gz RHEJUUXEBNPEKU-HXUWFJFHSA-N 0 3 432.486 4.699 50 0 IJAAHN O=C(Nc1cccc(CNCCc2nnc3ccccn32)c1)c1ccc(Cl)cc1Cl ZINC000023955950 557127506 /nfs/dbraw/zinc/12/75/06/557127506.db2.gz BOKIMMWEOQUGJF-UHFFFAOYSA-N 0 3 440.334 4.621 50 0 IJAAHN CCOc1ccc([C@@H](NCC(=O)Nc2cc3c(cc2Cl)OCO3)C(C)C)cc1OCC ZINC000024832695 557171162 /nfs/dbraw/zinc/17/11/62/557171162.db2.gz OVHLHDCMIRFEKO-QHCPKHFHSA-N 0 3 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CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000226815940 557809399 /nfs/dbraw/zinc/80/93/99/557809399.db2.gz GIVHQZBGYVLNFQ-YTFSRNRJSA-N 0 3 448.906 4.790 50 0 IJAAHN CCN1CCN(c2ccc(N[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)cc2)CC1 ZINC000018942560 568628842 /nfs/dbraw/zinc/62/88/42/568628842.db2.gz LUMQQHAVHCMHIS-RUZDIDTESA-N 0 3 432.543 4.760 50 0 IJAAHN COc1cc(CNC[C@H](c2ccccc2Cl)N2CCCC2)cc(OC)c1OC(F)F ZINC000025358442 568654418 /nfs/dbraw/zinc/65/44/18/568654418.db2.gz MAVIJJHEQMTSEA-GOSISDBHSA-N 0 3 440.918 4.885 50 0 IJAAHN COc1ccc([C@@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)N(C)C)cc1 ZINC000003357754 568746842 /nfs/dbraw/zinc/74/68/42/568746842.db2.gz FAFZMRGTPPAITR-RUZDIDTESA-N 0 3 440.547 4.581 50 0 IJAAHN CSc1ccc2cc(CNC[C@H]3CCCO3)c(N(C)Cc3csc(C)n3)nc2c1 ZINC000299797578 568757974 /nfs/dbraw/zinc/75/79/74/568757974.db2.gz NGVNPGOSAVYIJR-LJQANCHMSA-N 0 3 428.627 4.627 50 0 IJAAHN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]32C)cc1 ZINC000245242231 568913311 /nfs/dbraw/zinc/91/33/11/568913311.db2.gz MVXQDENMQVYYIK-WRALFONMSA-N 0 3 448.906 4.790 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000245310049 568914501 /nfs/dbraw/zinc/91/45/01/568914501.db2.gz GXKIREHZUOTFOE-WXFUMESZSA-N 0 3 446.478 4.666 50 0 IJAAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000245312553 568914873 /nfs/dbraw/zinc/91/48/73/568914873.db2.gz VVVMRLYSMZETSR-DNVJHFABSA-N 0 3 448.906 4.790 50 0 IJAAHN Cc1cccc(OCc2nc(CN(CCN3CCCCC3)C(=O)NC(C)C)cs2)c1C ZINC000036116623 568955798 /nfs/dbraw/zinc/95/57/98/568955798.db2.gz WNWGIGLLYVCTTE-UHFFFAOYSA-N 0 3 444.645 4.745 50 0 IJAAHN Cc1ccc(-c2noc(CCN(Cc3ccccc3)C[C@@H](O)COC(C)C)n2)cc1Cl ZINC000036147452 568962350 /nfs/dbraw/zinc/96/23/50/568962350.db2.gz DROWHLCSHQIADC-OAQYLSRUSA-N 0 3 443.975 4.529 50 0 IJAAHN CCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@H](O)COCC ZINC000036306501 568995628 /nfs/dbraw/zinc/99/56/28/568995628.db2.gz YPDLVDVKFTTWCO-QFIPXVFZSA-N 0 3 437.584 4.797 50 0 IJAAHN CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307608 568996135 /nfs/dbraw/zinc/99/61/35/568996135.db2.gz FTRISBFAPCWNDH-OAQYLSRUSA-N 0 3 441.547 4.626 50 0 IJAAHN COc1ccc(Cc2nc3ccc(C(=O)NCCCN(C)Cc4ccccc4)cc3o2)cc1 ZINC000064968448 569076126 /nfs/dbraw/zinc/07/61/26/569076126.db2.gz CGMYPOUKRITWAY-UHFFFAOYSA-N 0 3 443.547 4.679 50 0 biogenic IJAAHN COC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346235 569081061 /nfs/dbraw/zinc/08/10/61/569081061.db2.gz UOECHOHGFJIHDN-QFIPXVFZSA-N 0 3 441.547 4.577 50 0 IJAAHN CCC[C@H](C(=O)NCCN1CCCC1)n1c(Cc2ccccc2Cl)nc2ccccc21 ZINC000037396931 569192917 /nfs/dbraw/zinc/19/29/17/569192917.db2.gz YWIOCDFVODFETE-HSZRJFAPSA-N 0 3 439.003 4.834 50 0 IJAAHN Cc1ccc(-c2csc(N(c3ccccc3Cl)[C@@H](C)C(=O)NCCN(C)C)n2)cc1 ZINC000096279207 569389305 /nfs/dbraw/zinc/38/93/05/569389305.db2.gz SMKNWGOPXGTCNP-KRWDZBQOSA-N 0 3 443.016 4.976 50 0 IJAAHN Cc1ccc(Cn2cc(-c3ccncc3)cc2C(=O)N2CCN(C3CCCCC3)CC2)cc1 ZINC000096386192 569398397 /nfs/dbraw/zinc/39/83/97/569398397.db2.gz DWBHIRQTAAOGCZ-UHFFFAOYSA-N 0 3 442.607 4.997 50 0 IJAAHN Cc1ccc(-n2ncc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2C(F)(F)F)cc1 ZINC000029563080 569431407 /nfs/dbraw/zinc/43/14/07/569431407.db2.gz MUNRUQRBGSFIRH-UHFFFAOYSA-N 0 3 442.485 4.594 50 0 IJAAHN O=C(COc1cc(Cl)c(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1 ZINC000003445266 569451321 /nfs/dbraw/zinc/45/13/21/569451321.db2.gz KMKKEDNAVTXIHF-UHFFFAOYSA-N 0 3 427.759 4.806 50 0 IJAAHN COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC ZINC000004064610 569458493 /nfs/dbraw/zinc/45/84/93/569458493.db2.gz UWRQLAGOUKFNKV-CVJWPJSTSA-N 0 3 425.569 4.889 50 0 biogenic IJAAHN CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(Br)cc2)cc1 ZINC000008783630 569475875 /nfs/dbraw/zinc/47/58/75/569475875.db2.gz XVAMANIVBWRHAX-UHFFFAOYSA-N 0 3 447.373 4.633 50 0 IJAAHN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]32C)cc1 ZINC000009137048 569507153 /nfs/dbraw/zinc/50/71/53/569507153.db2.gz MVXQDENMQVYYIK-SGIRGMQISA-N 0 3 448.906 4.790 50 0 IJAAHN CN1CCC2(CC1)C[C@@H](NC(=O)CCc1ccc(-c3ccccc3)o1)c1ccccc1O2 ZINC000009465018 569537863 /nfs/dbraw/zinc/53/78/63/569537863.db2.gz YTODRCVRNNJRIG-HSZRJFAPSA-N 0 3 430.548 4.984 50 0 IJAAHN CN(C)C[C@@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccccc1 ZINC000009578940 569548437 /nfs/dbraw/zinc/54/84/37/569548437.db2.gz UJCKRQHKBWNBEE-JOCHJYFZSA-N 0 3 430.577 4.693 50 0 IJAAHN COc1ccc(Nc2cc(C(=O)NCCN(C)Cc3ccccc3)c3ccccc3n2)cc1 ZINC000009680574 569560154 /nfs/dbraw/zinc/56/01/54/569560154.db2.gz UICOCQQOPOMMHC-UHFFFAOYSA-N 0 3 440.547 4.849 50 0 IJAAHN Cc1noc(C)c1COc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1 ZINC000009726148 569563900 /nfs/dbraw/zinc/56/39/00/569563900.db2.gz AGNJFTDAOYOZTE-UHFFFAOYSA-N 0 3 433.552 4.786 50 0 IJAAHN CCOc1ccc(OCC)c(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)c1 ZINC000009969170 569576020 /nfs/dbraw/zinc/57/60/20/569576020.db2.gz MMMMCPDCLXLFOE-UHFFFAOYSA-N 0 3 447.535 4.661 50 0 IJAAHN O=C(C1COc2ccccc2O1)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1 ZINC000010187635 569578675 /nfs/dbraw/zinc/57/86/75/569578675.db2.gz KVGQZNZGKBFXFN-IBGZPJMESA-N 0 3 437.908 4.718 50 0 IJAAHN CCOc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@H]21 ZINC000010214453 569579193 /nfs/dbraw/zinc/57/91/93/569579193.db2.gz NJSUBFFKCQWMJU-OAQYLSRUSA-N 0 3 449.551 4.558 50 0 IJAAHN CCN(CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1cccc(Cl)c1 ZINC000010233111 569579483 /nfs/dbraw/zinc/57/94/83/569579483.db2.gz GYHWMNNYIXGLGV-JOCHJYFZSA-N 0 3 438.955 4.950 50 0 IJAAHN COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)C[C@@H]2C)c1 ZINC000085866990 132225386 /nfs/dbraw/zinc/22/53/86/132225386.db2.gz PRAKJIZVYUUZDJ-SXFDPTLRSA-N 0 3 438.612 4.520 50 0 biogenic IJAAHN CC(C)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C[C@H]1CC(c2ccc(N(C)C)cc2)=NO1 ZINC000035835113 519453875 /nfs/dbraw/zinc/45/38/75/519453875.db2.gz ZTLDAIBRJMZLEP-OAQYLSRUSA-N 0 3 447.501 4.949 50 0 IJAAHN CC(C)c1cc(C(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)on1 ZINC000012754397 519831192 /nfs/dbraw/zinc/83/11/92/519831192.db2.gz OEEXIIASPXLACL-GOSISDBHSA-N 0 3 437.506 4.844 50 0 IJAAHN CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000012412375 520472238 /nfs/dbraw/zinc/47/22/38/520472238.db2.gz YTKMSLSDJDCPLE-UHFFFAOYSA-N 0 3 448.485 4.631 50 0 IJAAHN CCCCc1nc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c[nH]1 ZINC000020776201 521293941 /nfs/dbraw/zinc/29/39/41/521293941.db2.gz YPWYYDVXMRMLFK-JOCHJYFZSA-N 0 3 449.565 4.558 50 0 IJAAHN CCCCc1ncc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH]1 ZINC000020776201 521293954 /nfs/dbraw/zinc/29/39/54/521293954.db2.gz YPWYYDVXMRMLFK-JOCHJYFZSA-N 0 3 449.565 4.558 50 0 IJAAHN CCN1CCN(c2ccc(N[C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)cc2C)CC1 ZINC000012544425 521699244 /nfs/dbraw/zinc/69/92/44/521699244.db2.gz LWWFPSWIWLNCPJ-KRWDZBQOSA-N 0 3 434.506 4.595 50 0 IJAAHN CCN1CCc2c(sc(-n3cccc3)c2[C@H](CCC(C)C)NC(=O)NCCCOC)C1 ZINC000020532204 521724568 /nfs/dbraw/zinc/72/45/68/521724568.db2.gz GKMLGXJAWBIJAC-FQEVSTJZSA-N 0 3 446.661 4.730 50 0 IJAAHN CN(CCNC(=O)c1ccc(/C=C2\Sc3ccccc3NC2=O)cc1)Cc1ccccc1 ZINC000020730001 522860027 /nfs/dbraw/zinc/86/00/27/522860027.db2.gz GCKKDLUNEIEJOT-ULJHMMPZSA-N 0 3 443.572 4.634 50 0 IJAAHN Cc1ccc(CN2CC[C@H](CNC(=O)c3cc(-c4cccnc4)nc4ccccc43)C2)cc1 ZINC000021934662 524471970 /nfs/dbraw/zinc/47/19/70/524471970.db2.gz DOAYVTVJJXTOEW-JOCHJYFZSA-N 0 3 436.559 4.857 50 0 IJAAHN C[C@H](Cc1ccccn1)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000012460184 524741958 /nfs/dbraw/zinc/74/19/58/524741958.db2.gz ISHAJITUHDTGNJ-OAQYLSRUSA-N 0 3 431.584 4.508 50 0 IJAAHN Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC[C@@H]1CCn1ccnc1 ZINC000012306231 526728512 /nfs/dbraw/zinc/72/85/12/526728512.db2.gz UHVNZKDWXXSJST-MRXNPFEDSA-N 0 3 428.920 4.673 50 0 IJAAHN O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(Oc4ccccc4)c3)N3CCC[C@@]123 ZINC000012307450 527039573 /nfs/dbraw/zinc/03/95/73/527039573.db2.gz QTVLEGWLVOJNIN-LNBJVWSJSA-N 0 3 425.532 4.812 50 0 IJAAHN CN(Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21)C(C1CC1)C1CC1 ZINC000011819503 556361515 /nfs/dbraw/zinc/36/15/15/556361515.db2.gz BAXVLUDDVQJEOT-UHFFFAOYSA-N 0 3 448.998 4.807 50 0 IJAAHN CC(C)n1cc(C(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cn1 ZINC000011842366 556366002 /nfs/dbraw/zinc/36/60/02/556366002.db2.gz PCUNILOKSLAXHX-LJQANCHMSA-N 0 3 436.522 4.510 50 0 IJAAHN COc1cc(CN2CCC[C@H](C)C2)ccc1OCCCNC(=O)c1cccc(Cl)c1 ZINC000011871767 556368978 /nfs/dbraw/zinc/36/89/78/556368978.db2.gz QAHHUZFMSQMGIB-SFHVURJKSA-N 0 3 430.976 4.779 50 0 IJAAHN COCc1ccc(CN2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)o1 ZINC000011874633 556370642 /nfs/dbraw/zinc/37/06/42/556370642.db2.gz KTAPQKDDOKNISQ-HXUWFJFHSA-N 0 3 434.536 4.952 50 0 IJAAHN COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000012036441 556389821 /nfs/dbraw/zinc/38/98/21/556389821.db2.gz SQBBPLYRFCXOIW-OAQYLSRUSA-N 0 3 446.513 4.675 50 0 IJAAHN Cc1nn(C(C)C)c(C)c1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13 ZINC000012073932 556396878 /nfs/dbraw/zinc/39/68/78/556396878.db2.gz GCXVHOUMCCBZQU-PTLVVNQVSA-N 0 3 426.992 4.672 50 0 IJAAHN Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCC[C@H](c2nncn2C)C1 ZINC000014974297 556467736 /nfs/dbraw/zinc/46/77/36/556467736.db2.gz HZGMBOUTXUFDRL-SFHVURJKSA-N 0 3 448.521 4.634 50 0 IJAAHN O=C(NCCc1ccccn1)[C@@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000014980811 556470482 /nfs/dbraw/zinc/47/04/82/556470482.db2.gz SMLBLOLWLMWKCW-QFIPXVFZSA-N 0 3 449.982 4.956 50 0 IJAAHN O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc2ccccc21 ZINC000014990947 556475026 /nfs/dbraw/zinc/47/50/26/556475026.db2.gz UJIXQSHLCGGCHT-HXUWFJFHSA-N 0 3 436.939 4.893 50 0 IJAAHN CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3o2)CC1)c1ccccc1 ZINC000015071407 556496323 /nfs/dbraw/zinc/49/63/23/556496323.db2.gz QXDMHJDPIKKWSW-VWLOTQADSA-N 0 3 444.535 4.793 50 0 IJAAHN Cc1cc(NCC2CCN(Cc3ccccc3Cl)CC2)n2nc(-c3ccco3)nc2n1 ZINC000015780390 556551501 /nfs/dbraw/zinc/55/15/01/556551501.db2.gz BSILYCOPLKAASE-UHFFFAOYSA-N 0 3 436.947 4.670 50 0 IJAAHN Cc1ccc(-c2nn(-c3ccccc3)cc2CCC(=O)NCCN2CCCCCC2)cc1 ZINC000032974936 556596759 /nfs/dbraw/zinc/59/67/59/556596759.db2.gz AZCLYPGTYFGFRH-UHFFFAOYSA-N 0 3 430.596 4.773 50 0 IJAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(C(C)=O)cc4)o3)c(C)c2)CC1 ZINC000032978527 556600848 /nfs/dbraw/zinc/60/08/48/556600848.db2.gz LQAJFAPGKFXKPH-UHFFFAOYSA-N 0 3 431.536 4.852 50 0 IJAAHN Clc1cccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c1 ZINC000016523832 556613798 /nfs/dbraw/zinc/61/37/98/556613798.db2.gz VMKLYFXYQNHBKR-UHFFFAOYSA-N 0 3 425.945 4.848 50 0 IJAAHN COc1ccccc1OCCNCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 ZINC000016695503 556628903 /nfs/dbraw/zinc/62/89/03/556628903.db2.gz HQQVTIUGWJMOFN-OAQYLSRUSA-N 0 3 434.561 4.544 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@@H]2C(=O)N1c1ccccc1 ZINC000137954381 556699351 /nfs/dbraw/zinc/69/93/51/556699351.db2.gz XQPYJQKPUOHFLY-PCCBWWKXSA-N 0 3 438.405 4.757 50 0 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ZINC000170606115 569143929 /nfs/dbraw/zinc/14/39/29/569143929.db2.gz GNCRRNKZOOVPNJ-UHFFFAOYSA-N 0 3 431.584 4.686 50 0 IJAAHN Cc1cc2c(cc(C(=O)NCCN3CCCC3)n2Cc2ccc(Br)cc2)s1 ZINC000037588077 569201945 /nfs/dbraw/zinc/20/19/45/569201945.db2.gz ULNUTYYDCGWGGV-UHFFFAOYSA-N 0 3 446.414 4.648 50 0 IJAAHN COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000057279046 569430405 /nfs/dbraw/zinc/43/04/05/569430405.db2.gz HTOMAXMCEFAVHY-UHFFFAOYSA-N 0 3 435.955 4.923 50 0 IJAAHN Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc12 ZINC000003238715 569442544 /nfs/dbraw/zinc/44/25/44/569442544.db2.gz WTBLYDDHGWDDOE-UHFFFAOYSA-N 0 3 430.577 4.790 50 0 IJAAHN COc1cc(CN(C)C[C@@H](O)COc2ccc(-c3ccccc3)cc2)ccc1OC(F)F ZINC000003390741 569449248 /nfs/dbraw/zinc/44/92/48/569449248.db2.gz JTAHTENRNIKJAW-OAQYLSRUSA-N 0 3 443.490 4.835 50 0 IJAAHN O=C(CCN1CCC[C@@H](c2nc3ccccc3s2)C1)Nc1ccc(N2CCCC2=O)cc1 ZINC000008709262 569470707 /nfs/dbraw/zinc/47/07/07/569470707.db2.gz BTLKBKGWRFMFRF-GOSISDBHSA-N 0 3 448.592 4.631 50 0 IJAAHN CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccccc2F)s1 ZINC000008827396 569477642 /nfs/dbraw/zinc/47/76/42/569477642.db2.gz KIAZZQOJISYJME-QGZVFWFLSA-N 0 3 441.871 4.749 50 0 IJAAHN C[C@H]1CCCC[C@H]1NC(=O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000009251639 569515942 /nfs/dbraw/zinc/51/59/42/569515942.db2.gz OMMBJWSGXMQESA-SQJMNOBHSA-N 0 3 445.611 4.570 50 0 IJAAHN O=C(CNCCc1ccc(F)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000009282851 569518735 /nfs/dbraw/zinc/51/87/35/569518735.db2.gz LBGWKSIBRNOIOH-OAQYLSRUSA-N 0 3 425.891 4.582 50 0 IJAAHN COc1ccc([C@H]2c3c(ccc4ccccc43)Oc3ncn(CCCN(C)C)c(=N)c32)cc1 ZINC000009429780 569533793 /nfs/dbraw/zinc/53/37/93/569533793.db2.gz OCGBLEKJUWHNJO-QHCPKHFHSA-N 0 3 440.547 4.762 50 0 IJAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1c2c(sc1-n1cccc1)CSCC2 ZINC000009460415 569536978 /nfs/dbraw/zinc/53/69/78/569536978.db2.gz KMCOVOQCMYAJPA-UHFFFAOYSA-N 0 3 437.634 4.723 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc2ccccc2c1 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Cc1ccc(CN2CC[C@@H](CNC(=O)c3cc(-c4cccnc4)nc4ccccc43)C2)cc1 ZINC000021934658 524467808 /nfs/dbraw/zinc/46/78/08/524467808.db2.gz DOAYVTVJJXTOEW-QFIPXVFZSA-N 0 3 436.559 4.857 50 0 IJAAHN COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC(Oc3cccnc3)CC2)c1 ZINC000020999395 525728306 /nfs/dbraw/zinc/72/83/06/525728306.db2.gz ZTGAOGNJXHBQKT-UHFFFAOYSA-N 0 3 440.547 4.986 50 0 IJAAHN Cc1ccc2nc(-c3ccncc3)cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2c1 ZINC000017100546 526242768 /nfs/dbraw/zinc/24/27/68/526242768.db2.gz MIBWGDJQZLYZFU-UHFFFAOYSA-N 0 3 436.559 5.000 50 0 IJAAHN O=c1c(-c2ccccc2)coc2c1ccc1c2CN(C[C@@H]2CCCN3CCCC[C@H]23)CO1 ZINC000020763354 527449523 /nfs/dbraw/zinc/44/95/23/527449523.db2.gz BSKACKTYAIEHIH-GBXCKJPGSA-N 0 3 430.548 4.876 50 0 biogenic IJAAHN CCOC(=O)C1CCN(c2ccccc2CN2CCC(c3ccccc3OC)CC2)CC1 ZINC000008618244 535603124 /nfs/dbraw/zinc/60/31/24/535603124.db2.gz FCMLZUDYCPQWJQ-UHFFFAOYSA-N 0 3 436.596 4.854 50 0 IJAAHN CCN1CCN(c2ccc(N[C@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)cc2)CC1 ZINC000008778542 535748356 /nfs/dbraw/zinc/74/83/56/535748356.db2.gz GMTSARSITVSXRH-SANMLTNESA-N 0 3 444.579 4.629 50 0 IJAAHN CC(C)N(C[C@@H]1CN(Cc2cccn2C)C[C@@H]1c1ccccc1)C(=O)c1ccc(F)cc1 ZINC000034699008 555812722 /nfs/dbraw/zinc/81/27/22/555812722.db2.gz JJWJJJGCPSDGGV-JYFHCDHNSA-N 0 3 433.571 4.931 50 0 IJAAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@]3(C)C2=O)cc1 ZINC000008737872 556204846 /nfs/dbraw/zinc/20/48/46/556204846.db2.gz LQIDFRGDSINPPB-JCYRPKCISA-N 0 3 428.488 4.527 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(F)c(F)c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000013806439 556311164 /nfs/dbraw/zinc/31/11/64/556311164.db2.gz KRABEFAWQGNOTJ-QHAWAJNXSA-N 0 3 440.833 4.669 50 0 IJAAHN CCN(CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccccc1F ZINC000010233068 556328176 /nfs/dbraw/zinc/32/81/76/556328176.db2.gz HSQVILZYKNUADN-NRFANRHFSA-N 0 3 442.918 4.781 50 0 IJAAHN O=C(CC[C@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1)NC1CC1 ZINC000012051422 556392566 /nfs/dbraw/zinc/39/25/66/556392566.db2.gz 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O=C([C@@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc21)c1ccccc1)N1CCOCC1 ZINC000013163988 556495303 /nfs/dbraw/zinc/49/53/03/556495303.db2.gz FPUFGJQPQZBRGE-RDGATRHJSA-N 0 3 445.588 4.551 50 0 IJAAHN CSc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1 ZINC000016741931 556635679 /nfs/dbraw/zinc/63/56/79/556635679.db2.gz WHNUUGAOFRPXPA-JOCHJYFZSA-N 0 3 436.577 4.629 50 0 IJAAHN c1nn(-c2ccccc2)c2ncnc(N3CCN(C4c5ccccc5-c5ccccc54)CC3)c12 ZINC000019313182 556735582 /nfs/dbraw/zinc/73/55/82/556735582.db2.gz FQIYYSZTCOPQRZ-UHFFFAOYSA-N 0 3 444.542 4.708 50 0 IJAAHN CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 ZINC000061997018 556767384 /nfs/dbraw/zinc/76/73/84/556767384.db2.gz FDNWYOKGMVYWCS-SWXWDQRWSA-N 0 3 426.988 4.696 50 0 biogenic IJAAHN O=C(NCC1CCN(Cc2ccccc2F)CC1)c1sc2ncccc2c1-n1cccc1 ZINC000033059897 556816451 /nfs/dbraw/zinc/81/64/51/556816451.db2.gz QQIOYWXNYHEACW-UHFFFAOYSA-N 0 3 448.567 4.868 50 0 IJAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1cnc(N2CCCCC2)c2ccccc12 ZINC000033073207 556852573 /nfs/dbraw/zinc/85/25/73/556852573.db2.gz ZLSNJEKSPIBCAN-UHFFFAOYSA-N 0 3 428.580 4.620 50 0 IJAAHN c1coc([C@H](CNCc2cn(-c3ccccc3)nc2-c2cccnc2)N2CCCCC2)c1 ZINC000022932585 557050872 /nfs/dbraw/zinc/05/08/72/557050872.db2.gz XLVWMSUJDQWBAF-DEOSSOPVSA-N 0 3 427.552 4.844 50 0 IJAAHN CN(Cc1ccccc1)C[C@@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 ZINC000082048346 557056541 /nfs/dbraw/zinc/05/65/41/557056541.db2.gz KFRJJKIFLVUUAD-HXUWFJFHSA-N 0 3 441.568 4.755 50 0 IJAAHN Cc1ccc(NC(=O)CC2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)c(Cl)c1 ZINC000023382454 557089812 /nfs/dbraw/zinc/08/98/12/557089812.db2.gz APFOGGIDZQTSTG-NRFANRHFSA-N 0 3 445.910 4.510 50 0 IJAAHN O=C(CC1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1cccc2ccccc21 ZINC000023411351 557091266 /nfs/dbraw/zinc/09/12/66/557091266.db2.gz XPDUDTQAAIBIQP-DEOSSOPVSA-N 0 3 447.498 4.701 50 0 IJAAHN CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(Cl)c1 ZINC000011614685 557211326 /nfs/dbraw/zinc/21/13/26/557211326.db2.gz BAOUXTBRHJMZJI-IBGZPJMESA-N 0 3 431.319 4.597 50 0 IJAAHN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102707314 557367273 /nfs/dbraw/zinc/36/72/73/557367273.db2.gz UXQUZXKOZPXCFG-YTFSRNRJSA-N 0 3 448.906 4.708 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102711247 557373606 /nfs/dbraw/zinc/37/36/06/557373606.db2.gz YXEPNMZUECRAEI-PCCBWWKXSA-N 0 3 449.304 4.500 50 0 IJAAHN COc1ccc(-c2csc(-c3c(O)cn(-c4ccc(N(C)C)cc4)c3N)n2)cc1OC ZINC000102737369 557379491 /nfs/dbraw/zinc/37/94/91/557379491.db2.gz WBKKPQQKRBWACQ-UHFFFAOYSA-N 0 3 436.537 4.660 50 0 IJAAHN CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1 ZINC000226824671 557809447 /nfs/dbraw/zinc/80/94/47/557809447.db2.gz WETDZGATNOLJMJ-BHDDXSALSA-N 0 3 434.492 4.599 50 0 IJAAHN CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000226899926 557810737 /nfs/dbraw/zinc/81/07/37/557810737.db2.gz JDGAMABBGGXDNF-BHDDXSALSA-N 0 3 434.492 4.599 50 0 IJAAHN N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000000858801 557831642 /nfs/dbraw/zinc/83/16/42/557831642.db2.gz GXFUZNHIKQMEJC-UHFFFAOYSA-N 0 3 431.367 4.598 50 0 IJAAHN O=C(C1COc2ccccc2O1)N(Cc1cccnc1)c1nc2c(cccc2Cl)s1 ZINC000008601577 562955419 /nfs/dbraw/zinc/95/54/19/562955419.db2.gz OUJAOLQKWQJEHV-GOSISDBHSA-N 0 3 437.908 4.718 50 0 IJAAHN COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2ccc3nonc3c2)C1 ZINC000015080461 568636701 /nfs/dbraw/zinc/63/67/01/568636701.db2.gz LQSRGWPIIYFKAO-OAHLLOKOSA-N 0 3 428.920 4.516 50 0 IJAAHN Cc1ccc2nc3sc(C(=O)NCC4CCN(Cc5ccncc5)CC4)cc3cc2c1 ZINC000085393871 568817118 /nfs/dbraw/zinc/81/71/18/568817118.db2.gz YSJSPNOFUVRDIS-UHFFFAOYSA-N 0 3 430.577 4.795 50 0 IJAAHN CCOC(=O)c1nc2ccccc2c(NCC2CCN(Cc3ccccc3Cl)CC2)n1 ZINC000015784082 568826762 /nfs/dbraw/zinc/82/67/62/568826762.db2.gz MARHYBGXTQDKBX-UHFFFAOYSA-N 0 3 438.959 4.784 50 0 IJAAHN CCN(CC)CC(=O)Nc1ccc(-c2ccc(NC(=O)CN(CC)CC)c(C)c2)cc1C ZINC000669368961 568883965 /nfs/dbraw/zinc/88/39/65/568883965.db2.gz TVLAMMWYSDFHEM-UHFFFAOYSA-N 0 3 438.616 4.531 50 0 IJAAHN CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(F)(F)F ZINC000090594518 568889303 /nfs/dbraw/zinc/88/93/03/568889303.db2.gz MNJIHCWHCWSYIN-QGZVFWFLSA-N 0 3 446.404 4.792 50 0 IJAAHN Cc1ccc(N2OC3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]3[C@H]2c2ccco2)cc1 ZINC000238923545 568910197 /nfs/dbraw/zinc/91/01/97/568910197.db2.gz OSIPTGSIYCIGGH-ZCNNSNEGSA-N 0 3 442.393 4.658 50 0 IJAAHN O=C(Cn1c(-c2cccs2)cc2ccccc21)NCCCN1CCc2ccccc2C1 ZINC000064657448 568942356 /nfs/dbraw/zinc/94/23/56/568942356.db2.gz UGHFOOIIWBVCCW-UHFFFAOYSA-N 0 3 429.589 4.934 50 0 IJAAHN CN1CCC(NC(=O)c2cc(-c3ccccc3)nc3onc(-c4ccc(F)cc4)c32)CC1 ZINC000036618360 569124220 /nfs/dbraw/zinc/12/42/20/569124220.db2.gz CCNNDWMPVDJHRL-UHFFFAOYSA-N 0 3 430.483 4.520 50 0 IJAAHN COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC ZINC000002106299 569181164 /nfs/dbraw/zinc/18/11/64/569181164.db2.gz UWRQLAGOUKFNKV-YMVVMYQSSA-N 0 3 425.569 4.889 50 0 IJAAHN Cc1ccc([C@H](O)CN[C@@H]2C[C@@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)cc1 ZINC000095455525 569368571 /nfs/dbraw/zinc/36/85/71/569368571.db2.gz XKHLZEVQOVFCAZ-XLGIIRLISA-N 0 3 438.568 4.521 50 0 IJAAHN Cc1ccc2c(c1)oc(=O)cc2-c1cc2c(o1)c(C)ncc2CN1CCCC[C@H]1CCO ZINC000095479064 569373623 /nfs/dbraw/zinc/37/36/23/569373623.db2.gz SAEDMNIMEGEWFI-IBGZPJMESA-N 0 3 432.520 4.955 50 0 IJAAHN O=C(CCc1cccc(OCc2ccccc2)c1)N1CC[C@@H](N2CCc3ccccc3C2)C1 ZINC000225685557 569406903 /nfs/dbraw/zinc/40/69/03/569406903.db2.gz SUUVJPBPZBWUCW-HHHXNRCGSA-N 0 3 440.587 4.857 50 0 IJAAHN O=C(CCc1cccc(OCc2ccccc2)c1)N1CC[C@H](N2CCc3ccccc3C2)C1 ZINC000225685530 569406955 /nfs/dbraw/zinc/40/69/55/569406955.db2.gz SUUVJPBPZBWUCW-MHZLTWQESA-N 0 3 440.587 4.857 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000230016442 569417424 /nfs/dbraw/zinc/41/74/24/569417424.db2.gz GXKIREHZUOTFOE-RBZQAINGSA-N 0 3 446.478 4.666 50 0 IJAAHN CCCCN(C)CCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1 ZINC000003049118 569438953 /nfs/dbraw/zinc/43/89/53/569438953.db2.gz DWQKKROHAGVIHJ-UHFFFAOYSA-N 0 3 434.005 4.911 50 0 IJAAHN CSc1ccc([C@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCCCC2)cc1 ZINC000038545858 569463308 /nfs/dbraw/zinc/46/33/08/569463308.db2.gz PQEQCUGFRNCTER-XMMPIXPASA-N 0 3 435.593 4.603 50 0 IJAAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@H]3C=C12 ZINC000008762963 569474348 /nfs/dbraw/zinc/47/43/48/569474348.db2.gz OHPNSNVEQOAVGJ-QHFKBETQSA-N 0 3 439.596 4.783 50 0 biogenic IJAAHN CN(C)Cc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 ZINC000008892767 569483443 /nfs/dbraw/zinc/48/34/43/569483443.db2.gz WUECWOXJCDHKSV-UHFFFAOYSA-N 0 3 430.577 4.652 50 0 IJAAHN CCN(CC)C[C@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)c1ccccc1 ZINC000040043371 569483667 /nfs/dbraw/zinc/48/36/67/569483667.db2.gz FUACRXDGDMTJQJ-FQEVSTJZSA-N 0 3 427.495 4.752 50 0 IJAAHN CC1CCN(c2nc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3s2)CC1 ZINC000008912716 569485094 /nfs/dbraw/zinc/48/50/94/569485094.db2.gz DZXXZOPITXMQDR-UHFFFAOYSA-N 0 3 448.636 4.927 50 0 IJAAHN O=C(CCN1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000009580907 569548856 /nfs/dbraw/zinc/54/88/56/569548856.db2.gz UGZCMWQNCQVSBT-UHFFFAOYSA-N 0 3 448.592 4.631 50 0 IJAAHN Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1NC(=O)c1ccco1 ZINC000009666794 569557826 /nfs/dbraw/zinc/55/78/26/569557826.db2.gz AETJEOKZSMXPLJ-UHFFFAOYSA-N 0 3 431.536 4.756 50 0 IJAAHN O=C(C1COc2ccccc2O1)N(Cc1ccccn1)c1nc2c(cccc2Cl)s1 ZINC000010187578 569578562 /nfs/dbraw/zinc/57/85/62/569578562.db2.gz MHAJOVWFUIWFMR-GOSISDBHSA-N 0 3 437.908 4.718 50 0 IJAAHN CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNCc3ccccc3)cc21 ZINC000021167876 518237339 /nfs/dbraw/zinc/23/73/39/518237339.db2.gz QULMBOCHDAQTCO-DEOSSOPVSA-N 0 3 442.559 4.979 50 0 IJAAHN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1CCC(C)CC1 ZINC000012112444 521373715 /nfs/dbraw/zinc/37/37/15/521373715.db2.gz NOGRQKMORFTULF-UHFFFAOYSA-N 0 3 430.570 4.661 50 0 IJAAHN COC(=O)c1sc2nc(CN(C)C(C)C)ccc2c1NC(=O)/C=C/c1cccc(F)c1 ZINC000012513344 522430948 /nfs/dbraw/zinc/43/09/48/522430948.db2.gz SVPJJURMHWUBDU-DHZHZOJOSA-N 0 3 441.528 4.714 50 0 IJAAHN COc1cc2c(cc1NC(=O)[C@@H](C)NC[C@@H](c1ccccc1)N(C)C)oc1ccccc12 ZINC000022038598 523016956 /nfs/dbraw/zinc/01/69/56/523016956.db2.gz AOXXIVJRETWWIW-VGSWGCGISA-N 0 3 431.536 4.814 50 0 IJAAHN CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccnc(Cl)c1 ZINC000012585932 523042854 /nfs/dbraw/zinc/04/28/54/523042854.db2.gz XWWGVVJPCNDDOV-KRWDZBQOSA-N 0 3 439.909 4.781 50 0 IJAAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 ZINC000012865938 524227050 /nfs/dbraw/zinc/22/70/50/524227050.db2.gz ZZKGJAHIXGVFFD-GVSOOPAKSA-N 0 3 444.015 4.938 50 0 biogenic IJAAHN COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)CCc2c(C)noc2C)CC1 ZINC000012597827 524446471 /nfs/dbraw/zinc/44/64/71/524446471.db2.gz YSCGUMKZYXPBJX-UHFFFAOYSA-N 0 3 441.616 4.629 50 0 IJAAHN COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)Cc2cccc(F)c2)CC1 ZINC000012585709 524446526 /nfs/dbraw/zinc/44/65/26/524446526.db2.gz CGSFAYUBPJFOIF-UHFFFAOYSA-N 0 3 426.576 4.774 50 0 IJAAHN COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)Cc2sc(C)nc2C)CC1 ZINC000012386214 524447076 /nfs/dbraw/zinc/44/70/76/524447076.db2.gz RPTMBPUVYIXJEF-UHFFFAOYSA-N 0 3 443.657 4.708 50 0 IJAAHN Cc1ccc(Cn2c(CN3CCC(C(=O)NC[C@@H]4CCCO4)CC3)cc3ccccc32)cc1 ZINC000021116257 524767882 /nfs/dbraw/zinc/76/78/82/524767882.db2.gz TWSLJRBPMHSGJG-SANMLTNESA-N 0 3 445.607 4.505 50 0 IJAAHN O=C(Nc1cccc(Br)c1)N1CCC[C@@H](CN2CCc3ccccc3C2)C1 ZINC000020532104 527323958 /nfs/dbraw/zinc/32/39/58/527323958.db2.gz ZXGIICJBNZWUAG-KRWDZBQOSA-N 0 3 428.374 4.751 50 0 IJAAHN CC(C)(C)c1ccc(C[S@@](=O)[C@H]2CCCC[C@@H]2OC(=O)CCN2CCCCC2)cc1 ZINC000004481295 556333850 /nfs/dbraw/zinc/33/38/50/556333850.db2.gz HEIYOAVDCMETIF-ZRLASMASSA-N 0 3 433.658 4.963 50 0 IJAAHN CSc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cccn2-c2ccccn2)CC3)cc1 ZINC000011790283 556355653 /nfs/dbraw/zinc/35/56/53/556355653.db2.gz YXGNCJLOIIGMDU-QFIPXVFZSA-N 0 3 432.593 4.835 50 0 IJAAHN COc1ccc(NC(=O)CCC2CCN(C/C=C/c3ccc(F)cc3)CC2)c(OC)c1 ZINC000011878673 556371338 /nfs/dbraw/zinc/37/13/38/556371338.db2.gz IVYCPPJSUQDQRU-ONEGZZNKSA-N 0 3 426.532 4.987 50 0 IJAAHN CC(=O)NCCC1CCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1 ZINC000012072477 556396104 /nfs/dbraw/zinc/39/61/04/556396104.db2.gz JDIYNWZMRPKJJM-UHFFFAOYSA-N 0 3 430.596 4.894 50 0 IJAAHN O=C(NC1CCCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 ZINC000014752053 556443692 /nfs/dbraw/zinc/44/36/92/556443692.db2.gz LNZAMVOPFTVFTE-WIOPSUGQSA-N 0 3 432.608 4.751 50 0 IJAAHN COc1ccc(-c2nc(CN3CCCC[C@H]3CCN3CCOCC3)c(C)o2)c2ccccc12 ZINC000014976003 556468425 /nfs/dbraw/zinc/46/84/25/556468425.db2.gz ZDMIVYFBGRKNCO-NRFANRHFSA-N 0 3 449.595 4.889 50 0 IJAAHN COc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@@H](C)COc2ccccc2)CC1 ZINC000014980576 556470635 /nfs/dbraw/zinc/47/06/35/556470635.db2.gz VLXQEEVKZVAETN-IBGZPJMESA-N 0 3 449.555 4.640 50 0 IJAAHN CCC(=O)N[C@H](c1nnc2n1CCN(Cc1cccc(-c3ccccc3C)c1)CC2)C(C)C ZINC000014988815 556473655 /nfs/dbraw/zinc/47/36/55/556473655.db2.gz GTDVXILVRKNINQ-SANMLTNESA-N 0 3 445.611 4.535 50 0 IJAAHN CCc1ccccc1NC(=O)CC1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21 ZINC000030902141 556515073 /nfs/dbraw/zinc/51/50/73/556515073.db2.gz YMQLVYCVZLUATF-XMMPIXPASA-N 0 3 438.531 4.758 50 0 IJAAHN CN(CC[S@](=O)c1cc(Cl)ccc1Cl)C1CCN(c2ccc(F)cc2)CC1 ZINC000072305181 556550150 /nfs/dbraw/zinc/55/01/50/556550150.db2.gz NNENWIDOPVCUAQ-HHHXNRCGSA-N 0 3 429.388 4.841 50 0 IJAAHN COc1cc2c(cc1OC)C1(CCCC1)CCN(C)[C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000022589398 556578275 /nfs/dbraw/zinc/57/82/75/556578275.db2.gz CYYLCMOFLYTNBW-DEOSSOPVSA-N 0 3 441.568 4.966 50 0 IJAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl ZINC000034771164 556582446 /nfs/dbraw/zinc/58/24/46/556582446.db2.gz OSPIDPFZYXYNBW-APWZRJJASA-N 0 3 434.392 4.624 50 0 IJAAHN O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@H](C(F)(F)F)C1 ZINC000034864641 556584300 /nfs/dbraw/zinc/58/43/00/556584300.db2.gz NLQXWOAIDVRQDA-PXNSSMCTSA-N 0 3 429.429 4.706 50 0 IJAAHN CN(C)CCNC(=O)c1cc(-c2cccc(Br)c2)nc2ccc(Cl)cc21 ZINC000016392652 556604815 /nfs/dbraw/zinc/60/48/15/556604815.db2.gz FTTZYSHKLFHMIN-UHFFFAOYSA-N 0 3 432.749 4.609 50 0 IJAAHN CCN1CCN(c2ccc(NC(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)cc2C)CC1 ZINC000016725527 556631050 /nfs/dbraw/zinc/63/10/50/556631050.db2.gz YJPMVAAKWPOTKJ-UHFFFAOYSA-N 0 3 446.599 4.592 50 0 IJAAHN CCN(CC)CCOC(=O)c1c(COc2ccc(OC)cc2)oc2ccc(OC)cc21 ZINC000004594344 556660836 /nfs/dbraw/zinc/66/08/36/556660836.db2.gz OVTDZSMZXTZLEM-UHFFFAOYSA-N 0 3 427.497 4.528 50 0 IJAAHN COc1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)N2CCCCCC2)cc1 ZINC000011916612 556673315 /nfs/dbraw/zinc/67/33/15/556673315.db2.gz OUBGVPUXEYDWDI-OAQYLSRUSA-N 0 3 431.374 4.805 50 0 biogenic IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000138933999 556720825 /nfs/dbraw/zinc/72/08/25/556720825.db2.gz DGYIORVYEFFGSJ-PCCBWWKXSA-N 0 3 438.405 4.757 50 0 IJAAHN Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc(N4CCCN(C)CC4)c(F)c3)s2)o1 ZINC000058175641 556769502 /nfs/dbraw/zinc/76/95/02/556769502.db2.gz XAHAISQDMMWTGQ-UHFFFAOYSA-N 0 3 428.533 4.553 50 0 IJAAHN COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H](CNC(=O)C(C)C)C2)cc1 ZINC000058223278 556773552 /nfs/dbraw/zinc/77/35/52/556773552.db2.gz SNSWSBOYOUSBKO-NRFANRHFSA-N 0 3 446.595 4.532 50 0 IJAAHN O[C@@H](Cn1c2ccccc2c2ccccc21)CN1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000019865739 556934377 /nfs/dbraw/zinc/93/43/77/556934377.db2.gz MEFLBDDXWJTFIR-JOCHJYFZSA-N 0 3 433.983 4.627 50 0 IJAAHN CCc1ccc(NC(=O)CC2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 ZINC000019962149 556955600 /nfs/dbraw/zinc/95/56/00/556955600.db2.gz YCXJXNQRXPSBBY-XMMPIXPASA-N 0 3 438.531 4.758 50 0 IJAAHN Cc1ccc(CN2C(=O)C(CC(=O)Nc3ccccc3F)n3c4ccccc4nc32)cc1 ZINC000023382099 557089227 /nfs/dbraw/zinc/08/92/27/557089227.db2.gz XXXDKYCVPBUHDO-QFIPXVFZSA-N 0 3 428.467 4.601 50 0 IJAAHN COc1ccc(C[C@@H](NCc2cc(=O)oc3cc(OC)ccc23)c2ccc(OC)cc2)cc1 ZINC000023935637 557126265 /nfs/dbraw/zinc/12/62/65/557126265.db2.gz ZYIHGLZFWPRXKQ-RUZDIDTESA-N 0 3 445.515 4.892 50 0 IJAAHN CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000017919601 557128679 /nfs/dbraw/zinc/12/86/79/557128679.db2.gz YHWRGPPHBFCXQM-ZRBLBEILSA-N 0 3 448.906 4.790 50 0 IJAAHN CCN(CC)[C@@H](CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)c1ccccc1 ZINC000024975915 557184670 /nfs/dbraw/zinc/18/46/70/557184670.db2.gz PMVJRWBQLBTEEU-VWLOTQADSA-N 0 3 442.563 4.726 50 0 IJAAHN CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(CN2CCCCC2)cc1 ZINC000018040304 557234368 /nfs/dbraw/zinc/23/43/68/557234368.db2.gz XHZFRMOYDMNDHP-UHFFFAOYSA-N 0 3 434.367 4.690 50 0 IJAAHN CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccncc2)CC1 ZINC000014973023 557271534 /nfs/dbraw/zinc/27/15/34/557271534.db2.gz AHWMOVSXBHXHQX-QHCPKHFHSA-N 0 3 437.584 4.878 50 0 IJAAHN Cc1cc(C)c(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)c(C)c1 ZINC000102663083 557361999 /nfs/dbraw/zinc/36/19/99/557361999.db2.gz MWQRUOLFFTVKCY-GMKZXUHWSA-N 0 3 430.479 4.802 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000102709761 557367501 /nfs/dbraw/zinc/36/75/01/557367501.db2.gz HESACCWOPXDZNE-ISJGIBHGSA-N 0 3 436.467 4.597 50 0 IJAAHN Cc1ccc(N2OC3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3[C@@H]2c2ccco2)cc1 ZINC000102910355 557411843 /nfs/dbraw/zinc/41/18/43/557411843.db2.gz OSIPTGSIYCIGGH-AABGKKOBSA-N 0 3 442.393 4.658 50 0 IJAAHN CN1CCCN(C2=Nc3ccccc3Oc3ccc(NC(=O)Cc4ccccc4)cc32)CC1 ZINC000104331452 557454283 /nfs/dbraw/zinc/45/42/83/557454283.db2.gz LGOFYLYYFKONDQ-UHFFFAOYSA-N 0 3 440.547 4.689 50 0 IJAAHN CCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)c(Cl)c2)CC1 ZINC000015679730 568805582 /nfs/dbraw/zinc/80/55/82/568805582.db2.gz DXBGQVSMBLKBIL-UHFFFAOYSA-N 0 3 433.911 4.726 50 0 IJAAHN Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)Nc1ccc(CN2CCCCC2)cc1 ZINC000015727621 568812761 /nfs/dbraw/zinc/81/27/61/568812761.db2.gz CETPGHSNEQZAQQ-UHFFFAOYSA-N 0 3 433.556 4.760 50 0 IJAAHN Cc1cccc(OCc2nc(CN(CCN3CCCC3)C(=O)CC(C)C)cs2)c1C ZINC000036107114 568953890 /nfs/dbraw/zinc/95/38/90/568953890.db2.gz DZXIUWDPYTYRPF-UHFFFAOYSA-N 0 3 429.630 4.809 50 0 IJAAHN CCCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C[C@H](O)COCc1ccccc1 ZINC000036156266 568965223 /nfs/dbraw/zinc/96/52/23/568965223.db2.gz XOJQBYCQKWNGMU-DEOSSOPVSA-N 0 3 449.595 4.732 50 0 IJAAHN FC(F)(F)c1cccc(N2CCN(C3CCN(Cc4nc5ccccc5o4)CC3)CC2)c1 ZINC000240002223 569140387 /nfs/dbraw/zinc/14/03/87/569140387.db2.gz PPICUGQKDDYHNZ-UHFFFAOYSA-N 0 3 444.501 4.633 50 0 IJAAHN CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccccc2F)nc1C ZINC000003643215 569211932 /nfs/dbraw/zinc/21/19/32/569211932.db2.gz WFQSUZFCOKWQRN-SFHVURJKSA-N 0 3 434.448 4.649 50 0 IJAAHN CCOc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCC(C)CC2)cc1 ZINC000038545790 569463324 /nfs/dbraw/zinc/46/33/24/569463324.db2.gz OZLRDJWFYHMIOW-VWLOTQADSA-N 0 3 436.552 4.724 50 0 IJAAHN COc1cccc([C@H](CNc2nc(-c3cccnc3)nc3ccccc32)N2CCCC2)c1 ZINC000008735146 569472591 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CC(C)(Oc1ccc2c(c1)CCC2)C(=O)Nc1nc2ccccc2n1CCN1CCCCC1 ZINC000001460333 569583089 /nfs/dbraw/zinc/58/30/89/569583089.db2.gz AMCMWWITZQRBHR-UHFFFAOYSA-N 0 3 446.595 4.807 50 0 IJAAHN CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCC(C)CC3)cc21 ZINC000021167914 518236793 /nfs/dbraw/zinc/23/67/93/518236793.db2.gz LZYSFVTTZLYWDN-HSZRJFAPSA-N 0 3 434.580 4.922 50 0 IJAAHN CC(=O)Nc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cc1 ZINC000012755493 519716498 /nfs/dbraw/zinc/71/64/98/519716498.db2.gz MSYSIEYCEDPSQX-LJQANCHMSA-N 0 3 427.976 4.607 50 0 IJAAHN CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000021364735 520564176 /nfs/dbraw/zinc/56/41/76/520564176.db2.gz YERBIONOJVCNKN-UHFFFAOYSA-N 0 3 441.575 4.979 50 0 IJAAHN COCc1cc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)ccc1OC ZINC000012313909 522920528 /nfs/dbraw/zinc/92/05/28/522920528.db2.gz QHWGZXRMEGYFMD-IBGZPJMESA-N 0 3 445.003 4.804 50 0 IJAAHN COc1ccc(-c2n[nH]cc2CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)cc1 ZINC000012307198 523182321 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O=C(CCC1CCN(Cc2ccc([C@@H]3CCCCO3)s2)CC1)NCc1cccnc1 ZINC000011938534 556379889 /nfs/dbraw/zinc/37/98/89/556379889.db2.gz LKHAPOARKWQMDD-QFIPXVFZSA-N 0 3 427.614 4.693 50 0 IJAAHN Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2cnc(N3CCCC3)s2)C1 ZINC000011997345 556384582 /nfs/dbraw/zinc/38/45/82/556384582.db2.gz KEXNVNQQZXSKBT-GOSISDBHSA-N 0 3 430.593 4.822 50 0 IJAAHN Cc1cc(C)n(-c2ccc(F)cc2CN2CCC(CO)(CCOc3ccccc3)CC2)n1 ZINC000011997375 556384627 /nfs/dbraw/zinc/38/46/27/556384627.db2.gz ZHGWLIIZSRLBLH-UHFFFAOYSA-N 0 3 437.559 4.672 50 0 IJAAHN COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000012036437 556389815 /nfs/dbraw/zinc/38/98/15/556389815.db2.gz SQBBPLYRFCXOIW-NRFANRHFSA-N 0 3 446.513 4.675 50 0 IJAAHN COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccc(SC)c3)C2)c(OC)c1 ZINC000014953201 556461257 /nfs/dbraw/zinc/46/12/57/556461257.db2.gz HGLSOFARWCVSKR-IBGZPJMESA-N 0 3 442.625 4.734 50 0 IJAAHN Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1CNCCCOC[C@H]1CCCO1 ZINC000013112753 556465559 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50 0 IJAAHN COc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000015062854 556491015 /nfs/dbraw/zinc/49/10/15/556491015.db2.gz VRNITISCWSZZDN-UHFFFAOYSA-N 0 3 432.568 4.690 50 0 IJAAHN CC1(C)C[C@@H](NCc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)CCO1 ZINC000015067418 556493395 /nfs/dbraw/zinc/49/33/95/556493395.db2.gz CKMUXCIEEXRDIW-FQEVSTJZSA-N 0 3 438.499 4.729 50 0 IJAAHN CN(C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)CCC(=O)c1ccccc1 ZINC000015067812 556493904 /nfs/dbraw/zinc/49/39/04/556493904.db2.gz LAIOMRGOACKRCH-OAQYLSRUSA-N 0 3 426.988 4.716 50 0 IJAAHN CC(C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C(C)C)cc1 ZINC000015521062 556533186 /nfs/dbraw/zinc/53/31/86/556533186.db2.gz DOZZQNIVNJTGAB-JOCHJYFZSA-N 0 3 437.005 4.792 50 0 IJAAHN CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(Cc2ccccc2C(F)(F)F)C1 ZINC000019841554 556929722 /nfs/dbraw/zinc/92/97/22/556929722.db2.gz KCRRQTPQRQKVGW-IBGZPJMESA-N 0 3 433.518 4.794 50 0 IJAAHN Cc1ccc(NC(=O)CC2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1Cl ZINC000020103555 556981108 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O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000102709765 557367596 /nfs/dbraw/zinc/36/75/96/557367596.db2.gz HESACCWOPXDZNE-CCDWMCETSA-N 0 3 436.467 4.597 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C2=O)cc1 ZINC000102720164 557375717 /nfs/dbraw/zinc/37/57/17/557375717.db2.gz WZGPSKSACMITHU-FDFHNCONSA-N 0 3 434.517 4.588 50 0 IJAAHN Cc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n[nH]2)cc1 ZINC000044838600 557538901 /nfs/dbraw/zinc/53/89/01/557538901.db2.gz VAKDFWKWINSTPL-UHFFFAOYSA-N 0 3 436.559 4.933 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccs4)[C@@H]3C2=O)cc1 ZINC000229975238 557834546 /nfs/dbraw/zinc/83/45/46/557834546.db2.gz WZGPSKSACMITHU-BHDDXSALSA-N 0 3 434.517 4.588 50 0 IJAAHN COc1ccc2nc3sc(C(=O)NCCCN4CCc5ccccc5C4)cc3cc2c1 ZINC000008682883 562961798 /nfs/dbraw/zinc/96/17/98/562961798.db2.gz WGDNMYPCNLGSGB-UHFFFAOYSA-N 0 3 431.561 4.636 50 0 IJAAHN CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(cccc2Cl)s1 ZINC000010066820 562978425 /nfs/dbraw/zinc/97/84/25/562978425.db2.gz ABXAVRMZMBDCDJ-UHFFFAOYSA-N 0 3 445.972 4.710 50 0 IJAAHN CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102758648 568621575 /nfs/dbraw/zinc/62/15/75/568621575.db2.gz GIVHQZBGYVLNFQ-DNVJHFABSA-N 0 3 448.906 4.790 50 0 IJAAHN COc1ccc(-n2c(SCCN3CCCCC3)nc3sc(C)c(C)c3c2=O)cc1 ZINC000000925047 568637911 /nfs/dbraw/zinc/63/79/11/568637911.db2.gz VSABQABLRCWPOJ-UHFFFAOYSA-N 0 3 429.611 4.651 50 0 IJAAHN Cc1c2cccc(Cl)c2oc1C(=O)N(C)CC1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000084068085 568791121 /nfs/dbraw/zinc/79/11/21/568791121.db2.gz ZNZSQPBGALHWBQ-JOCHJYFZSA-N 0 3 440.971 4.912 50 0 IJAAHN O=CN(C1CCN(Cc2ccccc2)CC1)C1(C(=O)Nc2ccc3[nH]ccc3c2)CCCC1 ZINC000035191259 568828657 /nfs/dbraw/zinc/82/86/57/568828657.db2.gz RLPSAZUMTGLYLB-UHFFFAOYSA-N 0 3 444.579 4.542 50 0 IJAAHN CCOc1ccc(NC(=O)N(CCN(C)C)Cc2ccc(C(F)(F)F)cc2)cc1F ZINC000064531934 568931461 /nfs/dbraw/zinc/93/14/61/568931461.db2.gz XCIAKFHJEBNQNQ-UHFFFAOYSA-N 0 3 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C/C=C(\C)CN1CCC(c2nnc(SC[C@H]3CCCO3)n2-c2cccc(OC)c2)CC1 ZINC000012164676 518483777 /nfs/dbraw/zinc/48/37/77/518483777.db2.gz DSRLCGCKYZBRQL-GFJJVLISSA-N 0 3 442.629 4.693 50 0 IJAAHN CCCCC[C@H](C)NCc1cnc(SC)nc1N1CCN(c2ccccc2F)CC1 ZINC000022646011 520309172 /nfs/dbraw/zinc/30/91/72/520309172.db2.gz CROLQVLUYXPCHY-SFHVURJKSA-N 0 3 431.625 4.723 50 0 IJAAHN CCC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 ZINC000012744671 521237033 /nfs/dbraw/zinc/23/70/33/521237033.db2.gz FIERWQRETRWHSH-XMMPIXPASA-N 0 3 448.607 4.604 50 0 IJAAHN CCOc1cccc2c1cc(C(=O)NCCN1CCCCC1)n2Cc1ccccc1Cl ZINC000035928300 521435519 /nfs/dbraw/zinc/43/55/19/521435519.db2.gz GLLNMWUKQOMGND-UHFFFAOYSA-N 0 3 439.987 4.957 50 0 IJAAHN CCCc1nc2c(cnn2-c2ccccc2)c(N2CCCN(Cc3cccc(C)c3)CC2)n1 ZINC000035925692 521541477 /nfs/dbraw/zinc/54/14/77/521541477.db2.gz GXIHDSCMWUIXKB-UHFFFAOYSA-N 0 3 440.595 4.789 50 0 IJAAHN CCN1CCN(c2ccc(NC(=O)c3cc(C(C)C)nc4c3cnn4C(C)C)c(C)c2)CC1 ZINC000022068003 521699346 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COc1ccc2cc(-c3n[nH]cc3CN3CCC([C@H](O)c4cccnc4)CC3)ccc2c1 ZINC000012434358 525617740 /nfs/dbraw/zinc/61/77/40/525617740.db2.gz ULBMCOAEIWRHQX-SANMLTNESA-N 0 3 428.536 4.579 50 0 IJAAHN O=C(NC[C@H](c1cccs1)N1CCCC1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000012799127 526581723 /nfs/dbraw/zinc/58/17/23/526581723.db2.gz SHKOKIJFIKOFLY-JOCHJYFZSA-N 0 3 443.576 4.563 50 0 IJAAHN O=C(c1cccc(Cn2cccn2)c1)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21 ZINC000012154806 526763414 /nfs/dbraw/zinc/76/34/14/526763414.db2.gz MSNKROXWCMSUHR-YZMCIJTKSA-N 0 3 440.591 4.571 50 0 IJAAHN O=C(Nc1ccccc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035871480 527396659 /nfs/dbraw/zinc/39/66/59/527396659.db2.gz UYUPUGYPQAVOMK-FYYLOGMGSA-N 0 3 443.513 4.950 50 0 IJAAHN O=C(c1cccs1)N1C[C@@H](CN2CCN(c3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000034698385 555812095 /nfs/dbraw/zinc/81/20/95/555812095.db2.gz PXVDXRWGTYRXPW-ZJSXRUAMSA-N 0 3 449.595 4.565 50 0 IJAAHN CC(C)N(C[C@H]1CN(Cc2cccn2C)C[C@@H]1c1ccccc1)C(=O)c1ccc(F)cc1 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CN(C)[C@@H](CNc1nc(CN2CCCCC2)nc2sc3c(c21)CCC3)c1ccccc1 ZINC000013137401 556484457 /nfs/dbraw/zinc/48/44/57/556484457.db2.gz LHWKSJDFYFPPKI-FQEVSTJZSA-N 0 3 435.641 4.881 50 0 IJAAHN Cc1ccccc1-c1nnc(-c2ccc(C(=O)N[C@@H](CN(C)C)c3ccccc3)cc2)o1 ZINC000029954235 556487190 /nfs/dbraw/zinc/48/71/90/556487190.db2.gz WOXPZSNBSXTHBH-QHCPKHFHSA-N 0 3 426.520 4.745 50 0 IJAAHN COc1ccccc1C(=O)Nc1ccnn1C1CCN([C@@H](C)Cc2ccccc2F)CC1 ZINC000015064587 556492094 /nfs/dbraw/zinc/49/20/94/556492094.db2.gz XYPGNHZLJJRGSZ-SFHVURJKSA-N 0 3 436.531 4.551 50 0 IJAAHN C[C@H](CNC(=O)c1ccncc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 ZINC000015072447 556497100 /nfs/dbraw/zinc/49/71/00/556497100.db2.gz BDXADGDOXOUJKM-OAQYLSRUSA-N 0 3 429.564 4.659 50 0 IJAAHN COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)cc(OC)c1 ZINC000015077471 556499559 /nfs/dbraw/zinc/49/95/59/556499559.db2.gz OQQZZTVBFIPUMC-KRWDZBQOSA-N 0 3 448.510 4.936 50 0 IJAAHN CCOc1cc(-c2cccc(OC)c2)nc2ccc(C(=O)NCCN3CCC(C)CC3)cc21 ZINC000032986463 556605943 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CCN(CC)[C@H](CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)c1ccccc1 ZINC000024975923 557184482 /nfs/dbraw/zinc/18/44/82/557184482.db2.gz PMVJRWBQLBTEEU-RUZDIDTESA-N 0 3 442.563 4.726 50 0 IJAAHN CN(C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000011615400 557211568 /nfs/dbraw/zinc/21/15/68/557211568.db2.gz KCAGEOUJNQFSND-IBGZPJMESA-N 0 3 449.309 4.736 50 0 IJAAHN COc1ccc(-c2ccc(CCC(=O)NC[C@@H](c3cccc(OC)c3)N3CCCC3)o2)cc1 ZINC000027342211 557260427 /nfs/dbraw/zinc/26/04/27/557260427.db2.gz VUBFNENKZRSCQS-VWLOTQADSA-N 0 3 448.563 4.850 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000100724599 557271749 /nfs/dbraw/zinc/27/17/49/557271749.db2.gz DGYIORVYEFFGSJ-NJDAHSKKSA-N 0 3 438.405 4.757 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000011666675 557301055 /nfs/dbraw/zinc/30/10/55/557301055.db2.gz AYRFJQUKJWQLHI-QHAWAJNXSA-N 0 3 449.304 4.500 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000102749213 557379182 /nfs/dbraw/zinc/37/91/82/557379182.db2.gz GXKIREHZUOTFOE-KMDXXIMOSA-N 0 3 446.478 4.666 50 0 IJAAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)c(F)c4)[C@@H]3C2=O)c(C)c1 ZINC000102763898 557380839 /nfs/dbraw/zinc/38/08/39/557380839.db2.gz MJRFWFVTWDACHE-RJGXRXQPSA-N 0 3 434.442 4.633 50 0 IJAAHN CC[C@@H]1CN(C(=O)Nc2cccc(C3SCCS3)c2)[C@H](CC)CN1CC(C)(C)O ZINC000225523334 557735611 /nfs/dbraw/zinc/73/56/11/557735611.db2.gz IPFMQASEJXGUGJ-RTBURBONSA-N 0 3 437.675 4.643 50 0 IJAAHN CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 ZINC000008717688 562963840 /nfs/dbraw/zinc/96/38/40/562963840.db2.gz NPELZOQXQVLAGO-IBGZPJMESA-N 0 3 430.321 4.554 50 0 IJAAHN FC(F)(F)c1cccc(N2CCN([C@H]3CCCN(Cc4c[nH]c5ccccc45)C3)CC2)c1 ZINC000023373432 568613609 /nfs/dbraw/zinc/61/36/09/568613609.db2.gz XANHXRFJLPMGSS-QFIPXVFZSA-N 0 3 442.529 4.973 50 0 IJAAHN Cc1cccc(N2CCN(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)C[C@@H]2C)c1 ZINC000239297188 568911121 /nfs/dbraw/zinc/91/11/21/568911121.db2.gz DSZYVPQRNAHHSZ-JPZGVGIDSA-N 0 3 444.619 4.981 50 0 IJAAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@@]3(C)C2=O)cc1 ZINC000239339063 568911267 /nfs/dbraw/zinc/91/12/67/568911267.db2.gz LQIDFRGDSINPPB-MVERNJQCSA-N 0 3 428.488 4.527 50 0 IJAAHN CCc1nn(-c2ccccc2)c(Oc2cccc(OC)c2)c1CN(C[C@H](C)O)CC1CC1 ZINC000036302648 568993548 /nfs/dbraw/zinc/99/35/48/568993548.db2.gz DISNWUDOZCGTQH-IBGZPJMESA-N 0 3 435.568 4.828 50 0 IJAAHN CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC ZINC000036308429 568996426 /nfs/dbraw/zinc/99/64/26/568996426.db2.gz CWORZVIZMQYQTM-REWPJTCUSA-N 0 3 437.584 4.971 50 0 IJAAHN COC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346790 569081331 /nfs/dbraw/zinc/08/13/31/569081331.db2.gz DTZBLVZIQCDRNQ-JOCHJYFZSA-N 0 3 437.584 4.653 50 0 IJAAHN CCn1cc(CN2CCC(C(=O)NCc3cccc(OC)c3)CC2)c2cc(Cl)ccc21 ZINC000065060053 569095756 /nfs/dbraw/zinc/09/57/56/569095756.db2.gz XBIAVFYJJBUSDO-UHFFFAOYSA-N 0 3 439.987 4.852 50 0 IJAAHN CCn1cc(CN2CCC(C(=O)NCc3ccccc3Cl)CC2)c2cc(OC)ccc21 ZINC000065059996 569095790 /nfs/dbraw/zinc/09/57/90/569095790.db2.gz BUHVSFFAEVZFON-UHFFFAOYSA-N 0 3 439.987 4.852 50 0 IJAAHN COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC ZINC000006922836 569109577 /nfs/dbraw/zinc/10/95/77/569109577.db2.gz UWRQLAGOUKFNKV-LJGDZFJRSA-N 0 3 425.569 4.889 50 0 biogenic IJAAHN CC[C@H](C)c1ccc([C@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2C)C(C)C)cc1 ZINC000089942355 569168355 /nfs/dbraw/zinc/16/83/55/569168355.db2.gz SXPBUKCPHNBJMU-BXKMTCNYSA-N 0 3 430.614 4.837 50 0 IJAAHN Cc1ccc(S(=O)(=O)NC[C@@H](NCCc2ccc(C(C)C)cc2)c2ccccc2)cc1 ZINC000013140043 569311596 /nfs/dbraw/zinc/31/15/96/569311596.db2.gz OPYLKVPNYULOEQ-AREMUKBSSA-N 0 3 436.621 4.970 50 0 IJAAHN Cc1c2ccccc2oc1-c1nnc(C(=O)NCC2CCN(Cc3ccccc3F)CC2)o1 ZINC000096324135 569395716 /nfs/dbraw/zinc/39/57/16/569395716.db2.gz MQSUGTTUTKUCJH-UHFFFAOYSA-N 0 3 448.498 4.572 50 0 IJAAHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000230032051 569418197 /nfs/dbraw/zinc/41/81/97/569418197.db2.gz GHKRNQYQZXZPOV-ISJGIBHGSA-N 0 3 442.515 4.917 50 0 IJAAHN O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000057270839 569430282 /nfs/dbraw/zinc/43/02/82/569430282.db2.gz FTJJZTAIDNCSKA-UHFFFAOYSA-N 0 3 445.538 4.750 50 0 IJAAHN CC(C)[C@H](NCC(=O)Nc1ccccc1I)c1ccc(Cl)cc1 ZINC000057594045 569440092 /nfs/dbraw/zinc/44/00/92/569440092.db2.gz LCZFBBVXNCSOMJ-SFHVURJKSA-N 0 3 442.728 4.870 50 0 IJAAHN Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCc1ccccc1CN1CCCCC1 ZINC000008777550 569475483 /nfs/dbraw/zinc/47/54/83/569475483.db2.gz MYPUUBZJYVYKCM-UHFFFAOYSA-N 0 3 447.627 4.864 50 0 IJAAHN CC(C)NS(=O)(=O)c1ccc(-c2ccc(CNCCc3ccc(Cl)cc3)o2)cc1 ZINC000040019949 569482689 /nfs/dbraw/zinc/48/26/89/569482689.db2.gz HDEJLJHNIKVRSR-UHFFFAOYSA-N 0 3 432.973 4.619 50 0 IJAAHN CCOC(=O)c1c(C)oc2nc(C)nc(NCc3ccc(CN4CCCC[C@@H]4CC)o3)c21 ZINC000009227689 569513497 /nfs/dbraw/zinc/51/34/97/569513497.db2.gz SASGEVQRYCVHPA-KRWDZBQOSA-N 0 3 440.544 4.986 50 0 IJAAHN O=C(NC[C@@H]1CCCN(Cc2cccs2)C1)c1cc2ccccc2cc1NC(=O)C1CC1 ZINC000069967578 569525896 /nfs/dbraw/zinc/52/58/96/569525896.db2.gz KPPAFTALDVNMFT-SFHVURJKSA-N 0 3 447.604 4.892 50 0 IJAAHN O=C(CCCSc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1 ZINC000009389661 569528595 /nfs/dbraw/zinc/52/85/95/569528595.db2.gz NNHXPWGQGGRVCJ-UHFFFAOYSA-N 0 3 425.623 4.949 50 0 IJAAHN Cc1cc2nc(N(Cc3ccccn3)C(=O)C3COc4ccccc4O3)sc2cc1C ZINC000010187717 569578621 /nfs/dbraw/zinc/57/86/21/569578621.db2.gz ZINUDONHTUCTLE-NRFANRHFSA-N 0 3 431.517 4.681 50 0 IJAAHN CCCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000010233151 569579481 /nfs/dbraw/zinc/57/94/81/569579481.db2.gz XKKZRMOIOVRMEB-XMMPIXPASA-N 0 3 448.563 4.696 50 0 IJAAHN COc1cc(CN2C[C@@H](C(=O)NCc3ccccc3)CC[C@@H]2c2ccccc2)cc(OC)c1 ZINC000034669904 569587468 /nfs/dbraw/zinc/58/74/68/569587468.db2.gz JLNGRBBCDIDRTQ-RPLLCQBOSA-N 0 3 444.575 4.974 50 0 IJAAHN CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccc(C(C)C)cc3)CC2)CC1 ZINC000009849493 132330101 /nfs/dbraw/zinc/33/01/01/132330101.db2.gz GGFMACNIKJHGBX-UHFFFAOYSA-N 0 3 449.639 4.770 50 0 IJAAHN CC(C)N(Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)C[C@@H]1CCC(=O)N1 ZINC000012385349 519662753 /nfs/dbraw/zinc/66/27/53/519662753.db2.gz UBWFSLLRPORAQB-QHCPKHFHSA-N 0 3 442.563 4.834 50 0 IJAAHN CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2 ZINC000020735077 521657469 /nfs/dbraw/zinc/65/74/69/521657469.db2.gz NUCLMBZORIKRLO-RSZPVBOMSA-N 0 3 441.984 4.639 50 0 IJAAHN CCN1C[C@@H](CN(C)Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1=O ZINC000012223773 521727493 /nfs/dbraw/zinc/72/74/93/521727493.db2.gz RZFVNWOUCKZLIS-OAQYLSRUSA-N 0 3 442.563 4.645 50 0 IJAAHN COC[C@@H](C)NCc1cc2cc3c(cc2n(Cc2cccc(C(F)(F)F)c2)c1=O)CCC3 ZINC000012244677 522251549 /nfs/dbraw/zinc/25/15/49/522251549.db2.gz KMESUEGHDKPCHY-MRXNPFEDSA-N 0 3 444.497 4.682 50 0 IJAAHN COC[C@H](C)NCc1cc2cc3c(cc2n(Cc2cccc(C(F)(F)F)c2)c1=O)CCC3 ZINC000012244678 522626070 /nfs/dbraw/zinc/62/60/70/522626070.db2.gz KMESUEGHDKPCHY-INIZCTEOSA-N 0 3 444.497 4.682 50 0 IJAAHN CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccccc1 ZINC000012201024 523334902 /nfs/dbraw/zinc/33/49/02/523334902.db2.gz XUNDRADRJINRPK-RUZDIDTESA-N 0 3 443.551 4.528 50 0 IJAAHN CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(C)cc2C)CC1)c1ccccc1 ZINC000012592037 523335465 /nfs/dbraw/zinc/33/54/65/523335465.db2.gz JULVUJRQEODQED-RUZDIDTESA-N 0 3 432.568 4.663 50 0 IJAAHN COc1ccc(C)cc1NC(=O)[C@H](NC1CCN(Cc2ccccc2)CC1)c1ccccc1 ZINC000035278944 523839570 /nfs/dbraw/zinc/83/95/70/523839570.db2.gz CTZZGJNTPVEDDJ-HHHXNRCGSA-N 0 3 443.591 4.938 50 0 IJAAHN CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2Br)C1 ZINC000020927235 523995233 /nfs/dbraw/zinc/99/52/33/523995233.db2.gz SPHYNTYELBIWDI-UHFFFAOYSA-N 0 3 445.386 4.611 50 0 IJAAHN COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c(OC)c1OC ZINC000042453730 524027969 /nfs/dbraw/zinc/02/79/69/524027969.db2.gz AADSFMLOWRTXDT-OAHLLOKOSA-N 0 3 443.494 4.760 50 0 IJAAHN C[C@H](Cc1cccnc1)N1CCC(Oc2ccc(Cl)cc2C(=O)NC(C)(C)C)CC1 ZINC000012432489 524742056 /nfs/dbraw/zinc/74/20/56/524742056.db2.gz CJDBVGQVHBUBHT-QGZVFWFLSA-N 0 3 429.992 4.738 50 0 IJAAHN C[C@H](NCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1)c1ccc2ccccc2c1 ZINC000012795262 525302079 /nfs/dbraw/zinc/30/20/79/525302079.db2.gz IUXZPIODICTKFL-IBGZPJMESA-N 0 3 441.531 4.676 50 0 IJAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl ZINC000012651304 526194669 /nfs/dbraw/zinc/19/46/69/526194669.db2.gz OSPIDPFZYXYNBW-LPHOPBHVSA-N 0 3 434.392 4.624 50 0 IJAAHN O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000021017095 526588725 /nfs/dbraw/zinc/58/87/25/526588725.db2.gz FVRHPUJEYXRXNY-UHFFFAOYSA-N 0 3 440.522 4.763 50 0 IJAAHN O=C(c1cccnc1)N1CCC[C@@H](COc2ccc(CN3CCc4ccccc4C3)cc2)C1 ZINC000012326834 526818283 /nfs/dbraw/zinc/81/82/83/526818283.db2.gz ONLJCJVJHXILDN-HSZRJFAPSA-N 0 3 441.575 4.571 50 0 IJAAHN O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)N3CCC[C@@]123 ZINC000012205477 527036845 /nfs/dbraw/zinc/03/68/45/527036845.db2.gz GLCUXRGGJDXLSX-SSPYTLHUSA-N 0 3 426.482 4.611 50 0 IJAAHN O=C(Nc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000035447429 527169657 /nfs/dbraw/zinc/16/96/57/527169657.db2.gz MSJCPODSLQPBEO-OAQYLSRUSA-N 0 3 439.987 4.817 50 0 IJAAHN O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000012308824 527251445 /nfs/dbraw/zinc/25/14/45/527251445.db2.gz JHOMMQZNDRTTLZ-UHFFFAOYSA-N 0 3 429.520 4.660 50 0 IJAAHN O=C(Nc1ccc2c(c1)OCCO2)N(Cc1ccco1)C1CCN(Cc2ccccc2)CC1 ZINC000020532280 527284765 /nfs/dbraw/zinc/28/47/65/527284765.db2.gz CIOIHUJUFUMOPU-UHFFFAOYSA-N 0 3 447.535 4.750 50 0 IJAAHN COc1ccc(CCNCc2cccc(OC)c2OCc2ccccc2F)cc1OC ZINC000008495654 556186587 /nfs/dbraw/zinc/18/65/87/556186587.db2.gz RZERFLWFDZLALS-UHFFFAOYSA-N 0 3 425.500 4.763 50 0 IJAAHN Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN4CCC(C)CC4)ccc3c2=O)c1 ZINC000008763875 556211768 /nfs/dbraw/zinc/21/17/68/556211768.db2.gz OLVPFOTVBNEXTL-HXUWFJFHSA-N 0 3 437.536 4.674 50 0 IJAAHN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1 ZINC000013758652 556301215 /nfs/dbraw/zinc/30/12/15/556301215.db2.gz WTGWVVNWSIZOJE-ZRBLBEILSA-N 0 3 448.906 4.708 50 0 IJAAHN O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1 ZINC000009933506 556316963 /nfs/dbraw/zinc/31/69/63/556316963.db2.gz SMTVMCGFASNAIA-UHFFFAOYSA-N 0 3 439.603 4.776 50 0 IJAAHN C[N@H+](Cc1ccccc1)C[C@H](O)COc1ccc(CNCc2ccc(Cl)s2)cc1 ZINC000011838479 556363270 /nfs/dbraw/zinc/36/32/70/556363270.db2.gz WJBXZNPTDXCVCV-FQEVSTJZSA-N 0 3 431.001 4.563 50 0 IJAAHN CN(Cc1ccccc1)C[C@H](O)COc1ccc(CNCc2ccc(Cl)s2)cc1 ZINC000011838479 556363271 /nfs/dbraw/zinc/36/32/71/556363271.db2.gz WJBXZNPTDXCVCV-FQEVSTJZSA-N 0 3 431.001 4.563 50 0 IJAAHN COc1ccc2[nH]c(CN3CCC(CCC(=O)NCc4ccc(F)cc4)CC3)c(C)c2c1 ZINC000011879538 556371711 /nfs/dbraw/zinc/37/17/11/556371711.db2.gz LIXJRTQJVGJBNC-UHFFFAOYSA-N 0 3 437.559 4.933 50 0 IJAAHN COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@@H]2CCOC(C)(C)C2)CC1 ZINC000011958554 556381121 /nfs/dbraw/zinc/38/11/21/556381121.db2.gz JPPDKQAYZGOUNY-JOCHJYFZSA-N 0 3 430.633 4.597 50 0 IJAAHN CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000014186227 556386101 /nfs/dbraw/zinc/38/61/01/556386101.db2.gz RNYPUDKMCJZARZ-UHFFFAOYSA-N 0 3 441.575 4.883 50 0 IJAAHN CCc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c(=O)cc(C)n1CCN1CCCCC1 ZINC000014951421 556460752 /nfs/dbraw/zinc/46/07/52/556460752.db2.gz LPZDWLHEIAGQJK-XMMPIXPASA-N 0 3 449.639 4.615 50 0 IJAAHN COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cccc4cccnc43)CC2)c1 ZINC000015069509 556494635 /nfs/dbraw/zinc/49/46/35/556494635.db2.gz PZROSRUTBVORPP-UHFFFAOYSA-N 0 3 445.563 4.523 50 0 IJAAHN COc1cccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)c1 ZINC000013596144 556531985 /nfs/dbraw/zinc/53/19/85/556531985.db2.gz QLLNDHAHOPYCSL-GOSISDBHSA-N 0 3 432.511 4.605 50 0 IJAAHN CCCN(Cc1ccc(OCC)c(OCC)c1)C[C@@H](O)COCc1ccccc1Cl ZINC000016043574 556578363 /nfs/dbraw/zinc/57/83/63/556578363.db2.gz PFEXWQNZPWYETR-OAQYLSRUSA-N 0 3 435.992 4.927 50 0 IJAAHN COc1ccccc1OCCNCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 ZINC000016695504 556628769 /nfs/dbraw/zinc/62/87/69/556628769.db2.gz HQQVTIUGWJMOFN-NRFANRHFSA-N 0 3 434.561 4.544 50 0 IJAAHN COc1ccc([C@H](CNC(=O)c2ccc(Br)cc2)N2CCCCCC2)cc1 ZINC000011916613 556673303 /nfs/dbraw/zinc/67/33/03/556673303.db2.gz OUBGVPUXEYDWDI-NRFANRHFSA-N 0 3 431.374 4.805 50 0 biogenic IJAAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(Br)cc3)[C@@H]2C(=O)N1c1ccccc1 ZINC000136625119 556690537 /nfs/dbraw/zinc/69/05/37/556690537.db2.gz AYRFJQUKJWQLHI-PWRODBHTSA-N 0 3 449.304 4.500 50 0 IJAAHN CCN(CC)[C@H](CNC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2C)cc1)c1ccsc1 ZINC000058133574 556760223 /nfs/dbraw/zinc/76/02/23/556760223.db2.gz NWUYGTOUBYKNBN-PGRDOPGGSA-N 0 3 442.629 4.967 50 0 IJAAHN CCN(CC)[C@@H](CNC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2C)cc1)c1ccsc1 ZINC000058133584 556760276 /nfs/dbraw/zinc/76/02/76/556760276.db2.gz NWUYGTOUBYKNBN-GCJKJVERSA-N 0 3 442.629 4.967 50 0 IJAAHN COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)C[C@H]2C)c1 ZINC000096600549 556761554 /nfs/dbraw/zinc/76/15/54/556761554.db2.gz PRAKJIZVYUUZDJ-NRPOGKOASA-N 0 3 438.612 4.520 50 0 biogenic IJAAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 ZINC000061997610 556763821 /nfs/dbraw/zinc/76/38/21/556763821.db2.gz HHBJLWKLRDAXJH-GVSOOPAKSA-N 0 3 429.004 4.776 50 0 biogenic IJAAHN Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCC(c3n[nH]c(C4CC4)n3)CC2)c1 ZINC000058218454 556773237 /nfs/dbraw/zinc/77/32/37/556773237.db2.gz OXFFWMLPNFLTPL-HSZRJFAPSA-N 0 3 429.568 4.858 50 0 IJAAHN Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1 ZINC000058218454 556773239 /nfs/dbraw/zinc/77/32/39/556773239.db2.gz OXFFWMLPNFLTPL-HSZRJFAPSA-N 0 3 429.568 4.858 50 0 IJAAHN c1nn(-c2ccccc2)c2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c12 ZINC000019535224 556793934 /nfs/dbraw/zinc/79/39/34/556793934.db2.gz NQBUVYWRXKJRRR-UHFFFAOYSA-N 0 3 446.558 4.727 50 0 IJAAHN CCCCN(Cc1ccccc1)Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 ZINC000064084479 556822701 /nfs/dbraw/zinc/82/27/01/556822701.db2.gz ZQWRPRCCDKACSM-UHFFFAOYSA-N 0 3 447.623 4.732 50 0 IJAAHN Cc1ccc(-c2nc(C(=O)N(CCN(C)C)Cc3ccccc3)c3n2CCCCC3)cc1 ZINC000033249163 556889806 /nfs/dbraw/zinc/88/98/06/556889806.db2.gz SCNWVYXGJBZFIA-UHFFFAOYSA-N 0 3 430.596 4.789 50 0 IJAAHN CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(Cc2ccccc2C(F)(F)F)C1 ZINC000019841557 556929892 /nfs/dbraw/zinc/92/98/92/556929892.db2.gz KCRRQTPQRQKVGW-LJQANCHMSA-N 0 3 433.518 4.794 50 0 IJAAHN CCc1nn2c(c1-c1ccccc1)NC(=O)C2CC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000072453221 556973702 /nfs/dbraw/zinc/97/37/02/556973702.db2.gz FSIJMGSGQIQLEP-KRWDZBQOSA-N 0 3 428.414 4.653 50 0 IJAAHN COc1cccc([C@@H](c2c3ccccc3n(O)c2-c2ccccc2)N2CCN(C)CC2)c1 ZINC000020192825 556996646 /nfs/dbraw/zinc/99/66/46/556996646.db2.gz IEPHPOYNOLLKGA-SANMLTNESA-N 0 3 427.548 4.891 50 0 IJAAHN CCN(CC)CCN(C(=O)c1ccc(Cl)s1)c1nc2cc3c(cc2s1)OCO3 ZINC000013958420 557015842 /nfs/dbraw/zinc/01/58/42/557015842.db2.gz XCXGTBUHIKBSLZ-UHFFFAOYSA-N 0 3 437.974 4.729 50 0 IJAAHN CCOc1ccc(CN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC(C)C)cc1 ZINC000046032492 557025108 /nfs/dbraw/zinc/02/51/08/557025108.db2.gz NUEZCNFUCLYREY-UHFFFAOYSA-N 0 3 448.592 4.875 50 0 IJAAHN CCN(CC)[C@H](CNC(=O)Nc1ccccc1N1C[C@@H](C)O[C@H](C)C1)c1ccsc1 ZINC000048236634 557047203 /nfs/dbraw/zinc/04/72/03/557047203.db2.gz SVUCECOKXTYINC-JBYIUTFZSA-N 0 3 430.618 4.566 50 0 IJAAHN CCN(CC)[C@H](CNC(=O)Nc1cccc(C(=O)N2CCCCC2)c1)c1ccsc1 ZINC000048263476 557050166 /nfs/dbraw/zinc/05/01/66/557050166.db2.gz SCHFTWSIFLSBOD-OAQYLSRUSA-N 0 3 428.602 4.579 50 0 IJAAHN Cc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)N2CCCCCC2)cc1 ZINC000027584452 557266815 /nfs/dbraw/zinc/26/68/15/557266815.db2.gz YTWGLEMTSHYQNS-QFIPXVFZSA-N 0 3 445.401 4.870 50 0 IJAAHN CCOc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1ccccc1 ZINC000102739547 557380554 /nfs/dbraw/zinc/38/05/54/557380554.db2.gz BVWGGNMNALAHCY-DNVJHFABSA-N 0 3 448.906 4.790 50 0 IJAAHN CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc(C)cc(C)c2s1 ZINC000010067181 562978360 /nfs/dbraw/zinc/97/83/60/562978360.db2.gz QJNKCSPFKUZWEZ-UHFFFAOYSA-N 0 3 439.581 4.673 50 0 IJAAHN O=C(NCCN1CCCCCC1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1 ZINC000015733554 568815917 /nfs/dbraw/zinc/81/59/17/568815917.db2.gz HNSVTSQLZDPCDE-UHFFFAOYSA-N 0 3 434.584 4.667 50 0 IJAAHN Cc1ccc2nc3sc(C(=O)NCC4CCN(Cc5cccnc5)CC4)cc3cc2c1 ZINC000085393285 568817299 /nfs/dbraw/zinc/81/72/99/568817299.db2.gz XOSZZVVVAJKGEK-UHFFFAOYSA-N 0 3 430.577 4.795 50 0 IJAAHN COc1ccc([C@@H]2N(c3ccccc3)OC3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@]32C)cc1 ZINC000245242159 568913244 /nfs/dbraw/zinc/91/32/44/568913244.db2.gz FGXUFWKNTABFFK-WRALFONMSA-N 0 3 448.906 4.790 50 0 IJAAHN CC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304631 568994721 /nfs/dbraw/zinc/99/47/21/568994721.db2.gz QLJILDBLHNJYOV-QFIPXVFZSA-N 0 3 435.568 4.965 50 0 IJAAHN COC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346236 569081185 /nfs/dbraw/zinc/08/11/85/569081185.db2.gz UOECHOHGFJIHDN-JOCHJYFZSA-N 0 3 441.547 4.577 50 0 IJAAHN COCCn1c(C)cc(O)c([C@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)c1=O ZINC000016993415 569169882 /nfs/dbraw/zinc/16/98/82/569169882.db2.gz BALBDXHFLZFSQH-MHZLTWQESA-N 0 3 446.591 4.553 50 0 IJAAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@]3(C)C2=O)cc1 ZINC000002284542 569263699 /nfs/dbraw/zinc/26/36/99/569263699.db2.gz LQIDFRGDSINPPB-FXSPECFOSA-N 0 3 428.488 4.527 50 0 IJAAHN C[C@@H](CC(=O)N(C)Cc1cccc(Cl)c1)NCc1ccnc(N2CCCCCC2)c1 ZINC000095967812 569377344 /nfs/dbraw/zinc/37/73/44/569377344.db2.gz KXFKKKKQWIXWNX-IBGZPJMESA-N 0 3 429.008 4.642 50 0 IJAAHN Cc1c(=O)c2cccc(C(=O)NC[C@H]3CCCN4CCCC[C@H]34)c2oc1-c1ccccc1 ZINC000096343834 569396941 /nfs/dbraw/zinc/39/69/41/569396941.db2.gz NDLVQNHULRWCPT-NFBKMPQASA-N 0 3 430.548 4.763 50 0 IJAAHN Cc1ccc(CN2c3cc(C(=O)NCCN(C)C)ccc3Sc3ccccc3C2=O)cc1 ZINC000003040159 569438099 /nfs/dbraw/zinc/43/80/99/569438099.db2.gz JZRFZXSOHNBLIX-UHFFFAOYSA-N 0 3 445.588 4.598 50 0 IJAAHN CC(=O)c1ccc(NC(=O)[C@H](C)SC2=NC(C(C)C)C(=O)N2c2ccc(C)cc2)cc1 ZINC000003249277 569442877 /nfs/dbraw/zinc/44/28/77/569442877.db2.gz FXKNDJMOWPJUOF-UWJYYQICSA-N 0 3 437.565 4.685 50 0 IJAAHN FC(F)(F)c1ccc(N2CCN(C3CCN(Cc4cc5ccccc5o4)CC3)CC2)nc1 ZINC000244942686 569496500 /nfs/dbraw/zinc/49/65/00/569496500.db2.gz CVBSQZAZFGGVMF-UHFFFAOYSA-N 0 3 444.501 4.633 50 0 IJAAHN CC(C)C(=O)N(C[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H]1c1ccc(F)cc1)C(C)C ZINC000245326569 569503721 /nfs/dbraw/zinc/50/37/21/569503721.db2.gz GDEWFQHOPYSYGR-GMAHTHKFSA-N 0 3 440.559 4.663 50 0 IJAAHN O=C(Nc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1)c1cccs1 ZINC000009217155 569512242 /nfs/dbraw/zinc/51/22/42/569512242.db2.gz PGFWYIDJDXBRPB-UHFFFAOYSA-N 0 3 433.577 4.916 50 0 IJAAHN CN(C)Cc1ccccc1CNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 ZINC000009917122 569573441 /nfs/dbraw/zinc/57/34/41/569573441.db2.gz NAOYLBKCCPEJIC-UHFFFAOYSA-N 0 3 430.577 4.652 50 0 IJAAHN Cc1ccc2sc(N(Cc3ccccn3)C(=O)C3COc4ccccc4O3)nc2c1C ZINC000010187705 569578638 /nfs/dbraw/zinc/57/86/38/569578638.db2.gz SQGKORPIQITOEY-HXUWFJFHSA-N 0 3 431.517 4.681 50 0 IJAAHN COc1ccccc1N1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000009089742 132302627 /nfs/dbraw/zinc/30/26/27/132302627.db2.gz DHHWQRBXKUXIOW-UHFFFAOYSA-N 0 3 433.518 4.501 50 0 IJAAHN CCN1CCN(c2ccc(NC(=O)c3ccccc3SCc3cc(C)on3)cc2)CC1 ZINC000009468967 132318513 /nfs/dbraw/zinc/31/85/13/132318513.db2.gz GSXAKISYNNYQCB-UHFFFAOYSA-N 0 3 436.581 4.670 50 0 IJAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)cc2)CC1 ZINC000009469113 132318696 /nfs/dbraw/zinc/31/86/96/132318696.db2.gz AECZLAXBESFNIA-UHFFFAOYSA-N 0 3 432.549 4.951 50 0 IJAAHN O=C(c1ccc(CN2CCCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013677648 132353086 /nfs/dbraw/zinc/35/30/86/132353086.db2.gz BPXXZXKTVGLWQR-UHFFFAOYSA-N 0 3 431.502 4.654 50 0 IJAAHN CC(C)[C@H](NCC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCCO2 ZINC000012555918 519820684 /nfs/dbraw/zinc/82/06/84/519820684.db2.gz PTJANPMZCMJANP-SANMLTNESA-N 0 3 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CN(C)c1ccc(C2=NO[C@@H](CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C3CC3)C2)cc1 ZINC000035835120 522159062 /nfs/dbraw/zinc/15/90/62/522159062.db2.gz GTGQSZHUXGNPOP-OAQYLSRUSA-N 0 3 445.485 4.703 50 0 IJAAHN COc1cc(OC)c(OC)cc1CN1CCC[C@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000020599348 522819350 /nfs/dbraw/zinc/81/93/50/522819350.db2.gz CPXVGGLKMWAMCQ-HNNXBMFYSA-N 0 3 443.494 4.760 50 0 IJAAHN COCc1cc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)ccc1OC ZINC000012744482 522920155 /nfs/dbraw/zinc/92/01/55/522920155.db2.gz VZCBNSOFBYOTBH-OAQYLSRUSA-N 0 3 434.536 4.952 50 0 IJAAHN COCc1cc(CN2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3C)C2)ccc1OC ZINC000012706494 522923429 /nfs/dbraw/zinc/92/34/29/522923429.db2.gz WRXXGQSDVFDZGI-FQEVSTJZSA-N 0 3 440.584 4.790 50 0 IJAAHN CN(CCc1cnn(C)c1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 ZINC000020538867 522984947 /nfs/dbraw/zinc/98/49/47/522984947.db2.gz CAGHIEWPXMLGPO-UHFFFAOYSA-N 0 3 425.536 4.753 50 0 IJAAHN CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc2[nH]cnc2c1 ZINC000012197729 523118340 /nfs/dbraw/zinc/11/83/40/523118340.db2.gz KUJKDALOPLHGIN-GOSISDBHSA-N 0 3 444.501 4.608 50 0 IJAAHN COc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c(C)c1C ZINC000012091044 524025173 /nfs/dbraw/zinc/02/51/73/524025173.db2.gz MLQHVSGYRXZOCF-UHFFFAOYSA-N 0 3 448.567 4.607 50 0 IJAAHN C[C@@H]1CCCCN1CCNC(=O)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1 ZINC000021916071 524112608 /nfs/dbraw/zinc/11/26/08/524112608.db2.gz ZSVQFKABZKZSMW-HXUWFJFHSA-N 0 3 434.584 4.666 50 0 IJAAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 ZINC000012865947 524226460 /nfs/dbraw/zinc/22/64/60/524226460.db2.gz ZZKGJAHIXGVFFD-XFLMGFCPSA-N 0 3 444.015 4.938 50 0 biogenic IJAAHN C[C@@H](NCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc2ccccc2c1 ZINC000057383306 525411401 /nfs/dbraw/zinc/41/14/01/525411401.db2.gz IOFOLEQWBJNING-OAHLLOKOSA-N 0 3 439.441 4.729 50 0 IJAAHN COc1ccc2cc(-c3n[nH]cc3CN3CCC(OCc4cccnc4)CC3)ccc2c1 ZINC000012447172 525619356 /nfs/dbraw/zinc/61/93/56/525619356.db2.gz KOAWFJSVJFQLAB-UHFFFAOYSA-N 0 3 428.536 4.815 50 0 IJAAHN COc1cccc(CNC(=O)CC[C@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)c1 ZINC000012300369 525967383 /nfs/dbraw/zinc/96/73/83/525967383.db2.gz WREKVYRPJYSWGD-HXUWFJFHSA-N 0 3 438.616 4.775 50 0 IJAAHN O=C(CCC1CCN(Cc2cnc(N3CCCC3)s2)CC1)NCc1cccc(Cl)c1 ZINC000012480030 526407835 /nfs/dbraw/zinc/40/78/35/526407835.db2.gz CLAMMALYJFRREK-UHFFFAOYSA-N 0 3 447.048 4.705 50 0 IJAAHN O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)N3CCC[C@@]123 ZINC000012300700 527039321 /nfs/dbraw/zinc/03/93/21/527039321.db2.gz IBEYYCYKOPPJDZ-MPYJOUPCSA-N 0 3 439.559 4.599 50 0 IJAAHN O=C(Nc1ccc(Br)cc1)N1CCC[C@H](CN2CCc3ccccc3C2)C1 ZINC000020532109 527155509 /nfs/dbraw/zinc/15/55/09/527155509.db2.gz LPDQPOFVQAIKPP-QGZVFWFLSA-N 0 3 428.374 4.751 50 0 IJAAHN O=C(Nc1ccccc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035871481 527398779 /nfs/dbraw/zinc/39/87/79/527398779.db2.gz UYUPUGYPQAVOMK-JTHBVZDNSA-N 0 3 443.513 4.950 50 0 IJAAHN O=C(NC1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000035908078 527515564 /nfs/dbraw/zinc/51/55/64/527515564.db2.gz CJSIIHYWWFRQMA-GGAORHGYSA-N 0 3 449.561 4.760 50 0 IJAAHN CCOc1ccc2nc(N3CCC(N[C@H](C)c4nc5ccccc5[nH]4)CC3)nc(C)c2c1 ZINC000011788953 535442250 /nfs/dbraw/zinc/44/22/50/535442250.db2.gz DHHCRSSDBXOTHC-QGZVFWFLSA-N 0 3 430.556 4.533 50 0 IJAAHN O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 ZINC000000538337 555510433 /nfs/dbraw/zinc/51/04/33/555510433.db2.gz GZKLJWGUPQBVJQ-UHFFFAOYSA-N 0 3 440.950 4.628 50 0 world IJAAHN Fc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)cc1Cl ZINC000008613513 556191968 /nfs/dbraw/zinc/19/19/68/556191968.db2.gz VWJOMEKJRGYKFC-UHFFFAOYSA-N 0 3 429.908 4.597 50 0 IJAAHN Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)CN4CCC(C)CC4)ccc3c2=O)c1 ZINC000008763876 556211951 /nfs/dbraw/zinc/21/19/51/556211951.db2.gz OLVPFOTVBNEXTL-FQEVSTJZSA-N 0 3 437.536 4.674 50 0 IJAAHN CC(=O)NC[C@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 ZINC000011705495 556347220 /nfs/dbraw/zinc/34/72/20/556347220.db2.gz KIKPLAYWKOSFOG-JOCHJYFZSA-N 0 3 442.563 4.693 50 0 IJAAHN COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@H]2CCOC(C)(C)C2)CC1 ZINC000011958559 556381086 /nfs/dbraw/zinc/38/10/86/556381086.db2.gz JPPDKQAYZGOUNY-QFIPXVFZSA-N 0 3 430.633 4.597 50 0 IJAAHN COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccccc3Cl)C2)c(OC)c1 ZINC000012002144 556386071 /nfs/dbraw/zinc/38/60/71/556386071.db2.gz FLZUVPOWPMCSJB-SFHVURJKSA-N 0 3 430.976 4.666 50 0 IJAAHN CCn1nc(C)c(CN2CCC3(C[C@H]3C(=O)NCC3(c4ccccc4)CCCC3)CC2)c1C ZINC000012040576 556390783 /nfs/dbraw/zinc/39/07/83/556390783.db2.gz AVRJQRASGDKGTI-VWLOTQADSA-N 0 3 448.655 4.750 50 0 IJAAHN O=C(Nc1ccnn1C1CCN(Cc2ccc(OC3CCCC3)cc2)CC1)c1cccnc1 ZINC000012073859 556396850 /nfs/dbraw/zinc/39/68/50/556396850.db2.gz KAPSBUHDXWHIBF-UHFFFAOYSA-N 0 3 445.567 4.689 50 0 IJAAHN Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NCc1ccc(N2CCNC2=O)cc1 ZINC000012074291 556396857 /nfs/dbraw/zinc/39/68/57/556396857.db2.gz AHBOUULTSDPQKX-JOCHJYFZSA-N 0 3 429.568 4.514 50 0 IJAAHN Cc1nc(C(=O)NCCCOc2ccc(CN3CC=C(c4ccccc4)CC3)cc2)cs1 ZINC000014989432 556473972 /nfs/dbraw/zinc/47/39/72/556473972.db2.gz UYSIDKPTEXMQNV-UHFFFAOYSA-N 0 3 447.604 4.940 50 0 IJAAHN COc1ccccc1C(=O)Nc1ccnn1C1CCN([C@H](C)Cc2ccccc2F)CC1 ZINC000015064588 556492133 /nfs/dbraw/zinc/49/21/33/556492133.db2.gz XYPGNHZLJJRGSZ-GOSISDBHSA-N 0 3 436.531 4.551 50 0 IJAAHN COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccc(NC(C)=O)cc3)C2)cc1Cl ZINC000015068145 556494050 /nfs/dbraw/zinc/49/40/50/556494050.db2.gz CCJSOQYVEJBOAV-SFHVURJKSA-N 0 3 443.975 4.938 50 0 IJAAHN O=C(CC1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccccc1Cl ZINC000030902137 556515058 /nfs/dbraw/zinc/51/50/58/556515058.db2.gz JJECUIOINRLWED-JOCHJYFZSA-N 0 3 444.922 4.849 50 0 IJAAHN CCCc1cc(=O)oc2c(C)c3c(cc12)CN(C1CCN(Cc2ccccc2)CC1)CO3 ZINC000013609427 556534135 /nfs/dbraw/zinc/53/41/35/556534135.db2.gz JMQMWOGPJFMOIW-UHFFFAOYSA-N 0 3 432.564 4.870 50 0 IJAAHN O=C(c1cccs1)N1C[C@@H](c2ccccc2)[C@@H](CN2CCN(c3ccc(F)cc3)CC2)C1 ZINC000034697648 556580988 /nfs/dbraw/zinc/58/09/88/556580988.db2.gz CYGGEEPKUVIZCW-URXFXBBRSA-N 0 3 449.595 4.565 50 0 IJAAHN CCOc1cc(-c2ccc(F)cc2)nc2ccc(C(=O)NCCN3CCC(C)CC3)cc21 ZINC000032986702 556606458 /nfs/dbraw/zinc/60/64/58/556606458.db2.gz NGLPDKYWGPVSIU-UHFFFAOYSA-N 0 3 435.543 4.901 50 0 IJAAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 ZINC000061992838 556766898 /nfs/dbraw/zinc/76/68/98/556766898.db2.gz NRPJJWPRMONTBJ-XFLMGFCPSA-N 0 3 429.004 4.776 50 0 biogenic IJAAHN CC1=C2C[C@@H]3[C@H](CN4CCN(c5cccc(Cl)c5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1 ZINC000061997007 556767170 /nfs/dbraw/zinc/76/71/70/556767170.db2.gz FEXOVCYMJHGVSI-SWXWDQRWSA-N 0 3 429.004 4.920 50 0 biogenic IJAAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 ZINC000061992840 556767181 /nfs/dbraw/zinc/76/71/81/556767181.db2.gz NRPJJWPRMONTBJ-GVSOOPAKSA-N 0 3 429.004 4.776 50 0 biogenic IJAAHN COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H](CNC(=O)C(C)C)C2)cc1 ZINC000058223279 556773529 /nfs/dbraw/zinc/77/35/29/556773529.db2.gz SNSWSBOYOUSBKO-OAQYLSRUSA-N 0 3 446.595 4.532 50 0 IJAAHN O=C(CCc1ccccc1)Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1 ZINC000023191877 557072304 /nfs/dbraw/zinc/07/23/04/557072304.db2.gz SRVNUDPTPJAWCR-UHFFFAOYSA-N 0 3 427.552 4.773 50 0 IJAAHN CC[C@H](NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)c1ccc(Cl)cc1 ZINC000024255864 557142105 /nfs/dbraw/zinc/14/21/05/557142105.db2.gz HHAAPZXEMHYNTG-MAUKXSAKSA-N 0 3 439.865 4.687 50 0 IJAAHN CCOc1ccc([C@H](NCC(=O)Nc2cc3c(cc2Cl)OCO3)C(C)C)cc1OCC ZINC000024832698 557171318 /nfs/dbraw/zinc/17/13/18/557171318.db2.gz OVHLHDCMIRFEKO-HSZRJFAPSA-N 0 3 448.947 4.792 50 0 IJAAHN CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018191465 557246989 /nfs/dbraw/zinc/24/69/89/557246989.db2.gz JDGAMABBGGXDNF-BDTNDASRSA-N 0 3 434.492 4.599 50 0 IJAAHN Cc1ccc2nnc(-c3ccccc3)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2c1 ZINC000032953402 557260154 /nfs/dbraw/zinc/26/01/54/557260154.db2.gz UQVDXTVUJMVQSM-UHFFFAOYSA-N 0 3 436.559 5.000 50 0 IJAAHN CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101176622 557260786 /nfs/dbraw/zinc/26/07/86/557260786.db2.gz GIVHQZBGYVLNFQ-ZRBLBEILSA-N 0 3 448.906 4.790 50 0 IJAAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000100566912 557264851 /nfs/dbraw/zinc/26/48/51/557264851.db2.gz ZTJMXKJXJKCFMB-ZRBLBEILSA-N 0 3 448.906 4.708 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C)cc4)[C@@H]3C2=O)cc1 ZINC000102730551 557371137 /nfs/dbraw/zinc/37/11/37/557371137.db2.gz QBIYPRGFEDEOSX-CCDWMCETSA-N 0 3 442.515 4.835 50 0 IJAAHN CC(C)c1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1 ZINC000023682669 557371481 /nfs/dbraw/zinc/37/14/81/557371481.db2.gz GGPVZERGAJSAPO-UHFFFAOYSA-N 0 3 432.568 4.573 50 0 IJAAHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000102758933 557384119 /nfs/dbraw/zinc/38/41/19/557384119.db2.gz GHKRNQYQZXZPOV-CCDWMCETSA-N 0 3 442.515 4.917 50 0 IJAAHN O=c1c(-c2ccccc2)coc2c1ccc1c2CN(C[C@H]2CCCN3CCCC[C@@H]23)CO1 ZINC000229711717 557833149 /nfs/dbraw/zinc/83/31/49/557833149.db2.gz BSKACKTYAIEHIH-YKSBVNFPSA-N 0 3 430.548 4.876 50 0 IJAAHN CCOc1cc(C(=O)NCC2CCN(Cc3ccsc3)CC2)cc(OCC)c1OCC ZINC000043972095 568744684 /nfs/dbraw/zinc/74/46/84/568744684.db2.gz LNBHLQQZECBYGB-UHFFFAOYSA-N 0 3 446.613 4.586 50 0 IJAAHN CC[C@H](C)c1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 ZINC000084726752 568800469 /nfs/dbraw/zinc/80/04/69/568800469.db2.gz LVQPFMCHWHZNSC-HJPURHCSSA-N 0 3 434.577 4.668 50 0 IJAAHN CCN1CCC(N(Cc2cccs2)C(=O)Nc2cc(Cl)ccc2C(=O)OC)CC1 ZINC000015679766 568805611 /nfs/dbraw/zinc/80/56/11/568805611.db2.gz PBGRVHLVBSJCBM-UHFFFAOYSA-N 0 3 435.977 4.707 50 0 IJAAHN CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(CC)CC)cc1 ZINC000011614760 568892452 /nfs/dbraw/zinc/89/24/52/568892452.db2.gz GDJPBVQQMKJPLA-XMMPIXPASA-N 0 3 448.563 4.777 50 0 IJAAHN Cc1cc(C)c(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1 ZINC000136194842 568908872 /nfs/dbraw/zinc/90/88/72/568908872.db2.gz MWQRUOLFFTVKCY-OEMFJLHTSA-N 0 3 430.479 4.802 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3cccs3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000137846288 568909262 /nfs/dbraw/zinc/90/92/62/568909262.db2.gz QJAIQSRXULGGAZ-RJGXRXQPSA-N 0 3 426.497 4.952 50 0 IJAAHN CC(C)C(=O)N(CCN(C)C)Cc1c(-c2ccccc2)noc1N(C)C1CCCCC1 ZINC000036249554 568983791 /nfs/dbraw/zinc/98/37/91/568983791.db2.gz RLPXSJMABBTLOL-UHFFFAOYSA-N 0 3 426.605 4.657 50 0 IJAAHN O=C(Nc1ccccc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169679073 568990187 /nfs/dbraw/zinc/99/01/87/568990187.db2.gz UYUPUGYPQAVOMK-GMAHTHKFSA-N 0 3 443.513 4.950 50 0 IJAAHN CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C ZINC000036306422 568995635 /nfs/dbraw/zinc/99/56/35/568995635.db2.gz KPOGEZFDEYMEMF-QFIPXVFZSA-N 0 3 437.584 4.796 50 0 IJAAHN COC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346133 569081100 /nfs/dbraw/zinc/08/11/00/569081100.db2.gz PCXBBYQAUYTAMJ-QHCPKHFHSA-N 0 3 437.584 4.747 50 0 IJAAHN CCn1cc(CN2CCC(C(=O)NC[C@@H](C)c3ccccc3)CC2)c2cc(OC)ccc21 ZINC000065060005 569095867 /nfs/dbraw/zinc/09/58/67/569095867.db2.gz ADOOPPMVHBUKHK-HXUWFJFHSA-N 0 3 433.596 4.802 50 0 IJAAHN CCOC(=O)c1c(C)oc2nc(C)nc(NCCCN(Cc3ccco3)[C@H](C)CC)c21 ZINC000007001340 569117544 /nfs/dbraw/zinc/11/75/44/569117544.db2.gz NXPQWBPLXYQTBB-OAHLLOKOSA-N 0 3 428.533 4.712 50 0 IJAAHN COc1ccc(N2OC3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000002349190 569282001 /nfs/dbraw/zinc/28/20/01/569282001.db2.gz BDLOFNBNMNAGLG-ZLNRFVROSA-N 0 3 448.906 4.708 50 0 IJAAHN CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccccc2F)s1 ZINC000002422860 569302250 /nfs/dbraw/zinc/30/22/50/569302250.db2.gz ATRXMAAYEBFAOM-IBGZPJMESA-N 0 3 435.480 4.732 50 0 IJAAHN CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000002427332 569302643 /nfs/dbraw/zinc/30/26/43/569302643.db2.gz NCRRXQBPNUCONM-HSZRJFAPSA-N 0 3 432.564 4.978 50 0 IJAAHN CN(C)CCN(Cc1ccc(Br)cc1)C(=O)Nc1nc2ccccc2s1 ZINC000078698470 569318343 /nfs/dbraw/zinc/31/83/43/569318343.db2.gz QJCHUSBGSGUGTR-UHFFFAOYSA-N 0 3 433.375 4.655 50 0 IJAAHN CN(C)CCN(Cc1cccs1)C(=O)Nc1nnc(C(C)(C)c2ccccc2)s1 ZINC000079054183 569323538 /nfs/dbraw/zinc/32/35/38/569323538.db2.gz MSAYZIWIACTGNO-UHFFFAOYSA-N 0 3 429.615 4.521 50 0 IJAAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@@H]3C2=O)c(C)c1 ZINC000230045071 569418803 /nfs/dbraw/zinc/41/88/03/569418803.db2.gz MJRFWFVTWDACHE-YTFSRNRJSA-N 0 3 434.442 4.633 50 0 IJAAHN Cc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)s1 ZINC000057369602 569432285 /nfs/dbraw/zinc/43/22/85/569432285.db2.gz ANIMHBOTHGNFFH-UHFFFAOYSA-N 0 3 447.604 4.980 50 0 IJAAHN CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@H]3C=C12 ZINC000008762914 569474325 /nfs/dbraw/zinc/47/43/25/569474325.db2.gz GUHALLWLYNNCQT-PSKPXVDVSA-N 0 3 437.580 4.703 50 0 biogenic IJAAHN CCN1CCc2c(CNC(=O)Nc3cc(Cl)ccc3OC)c(-n3cccc3)sc2C1 ZINC000009151107 569507395 /nfs/dbraw/zinc/50/73/95/569507395.db2.gz JQJAQYABAWSSAE-UHFFFAOYSA-N 0 3 444.988 4.901 50 0 IJAAHN Cc1ccc(CN2CC[C@@H](CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1 ZINC000009227606 569513446 /nfs/dbraw/zinc/51/34/46/569513446.db2.gz CYCSTOLONAFFHI-QFIPXVFZSA-N 0 3 446.595 4.610 50 0 IJAAHN Cc1ccc(CN2CC[C@H](CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1 ZINC000009227601 569513462 /nfs/dbraw/zinc/51/34/62/569513462.db2.gz CYCSTOLONAFFHI-JOCHJYFZSA-N 0 3 446.595 4.610 50 0 IJAAHN Cc1c(C(=O)NCCN2CCCCCC2)oc2c1-c1nn(Cc3ccc(C)cc3)cc1CC2 ZINC000009406323 569530035 /nfs/dbraw/zinc/53/00/35/569530035.db2.gz XDULQJZBCKTUEG-UHFFFAOYSA-N 0 3 446.595 4.513 50 0 IJAAHN CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccncc3)=NN12 ZINC000009461641 569537073 /nfs/dbraw/zinc/53/70/73/569537073.db2.gz GHXNBLMMZYJKJU-HXUWFJFHSA-N 0 3 441.373 4.590 50 0 IJAAHN CCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Br)cc3)=NN12 ZINC000009461581 569537117 /nfs/dbraw/zinc/53/71/17/569537117.db2.gz SEQGVKIBXMSKMC-HXUWFJFHSA-N 0 3 426.358 4.805 50 0 IJAAHN CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccs3)=NN12 ZINC000009462747 569537328 /nfs/dbraw/zinc/53/73/28/569537328.db2.gz GCCIRIYKILDFFF-KRWDZBQOSA-N 0 3 432.387 4.866 50 0 IJAAHN CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccccc2F)s1 ZINC000009593444 569550404 /nfs/dbraw/zinc/55/04/04/569550404.db2.gz HDBXLFYSNFYZKJ-SFHVURJKSA-N 0 3 439.443 4.625 50 0 IJAAHN CCc1cccc2sc(N(Cc3ccccn3)C(=O)C3COc4ccccc4O3)nc21 ZINC000010187562 569578610 /nfs/dbraw/zinc/57/86/10/569578610.db2.gz BWQLDRLKUGEXQX-HXUWFJFHSA-N 0 3 431.517 4.627 50 0 IJAAHN Cc1ccc2sc(N(Cc3ccccn3)C(=O)C3COc4ccccc4O3)nc2c1C ZINC000010187704 569578669 /nfs/dbraw/zinc/57/86/69/569578669.db2.gz SQGKORPIQITOEY-FQEVSTJZSA-N 0 3 431.517 4.681 50 0 IJAAHN CC(C)c1ccc(CN2CCC[C@]3(CCN(C(=O)c4cc(C(F)(F)F)n[nH]4)C3)C2)cc1 ZINC000012433559 519835970 /nfs/dbraw/zinc/83/59/70/519835970.db2.gz VTQUWPHCXJAEEY-QFIPXVFZSA-N 0 3 434.506 4.680 50 0 IJAAHN CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)CCC(=O)c1ccccc1 ZINC000012438365 522657818 /nfs/dbraw/zinc/65/78/18/522657818.db2.gz IJCLTZPWCFJTCS-UHFFFAOYSA-N 0 3 426.988 4.716 50 0 IJAAHN CC[C@H]1Cn2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cc3c2c(ccc3Cl)O1 ZINC000035373630 523410078 /nfs/dbraw/zinc/41/00/78/523410078.db2.gz BWLNXBURPAVLCL-IBGZPJMESA-N 0 3 437.971 4.860 50 0 IJAAHN COc1ccc(CN2CCC3(C[C@H]3C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1C ZINC000012196076 524025366 /nfs/dbraw/zinc/02/53/66/524025366.db2.gz JWJNPWVQJGMSEN-NRFANRHFSA-N 0 3 446.513 4.941 50 0 IJAAHN COc1cccc2c1OCCCN([C@H]1CCC(=O)N(Cc3cccc(Cl)c3)CC1)C2 ZINC000012205379 524234970 /nfs/dbraw/zinc/23/49/70/524234970.db2.gz GADKITIIJPGFEZ-NRFANRHFSA-N 0 3 428.960 4.514 50 0 IJAAHN Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000057286800 524441697 /nfs/dbraw/zinc/44/16/97/524441697.db2.gz PPFSUHYQTYSURF-UHFFFAOYSA-N 0 3 429.564 4.643 50 0 IJAAHN COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cnc(N4CCCC4)s3)C2)c(C)c1 ZINC000012453770 524482876 /nfs/dbraw/zinc/48/28/76/524482876.db2.gz BYXSLXQDJZYTEJ-IBGZPJMESA-N 0 3 442.629 4.691 50 0 IJAAHN Cc1ccc([C@@H](NCC(=O)NC2CCN(Cc3ccccc3)CC2)c2cccs2)cc1 ZINC000012766993 525773654 /nfs/dbraw/zinc/77/36/54/525773654.db2.gz GADGSAWEAJMXJS-AREMUKBSSA-N 0 3 433.621 4.516 50 0 IJAAHN Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc12 ZINC000016599093 526291217 /nfs/dbraw/zinc/29/12/17/526291217.db2.gz KDTCHYINOBRULT-OAQYLSRUSA-N 0 3 436.556 4.626 50 0 IJAAHN O=C(NCc1ccccn1)c1ccc(OC2CCN(C/C=C/c3ccccc3)CC2)cc1 ZINC000012460098 526764330 /nfs/dbraw/zinc/76/43/30/526764330.db2.gz HTDYMPWCPLMWJU-RMKNXTFCSA-N 0 3 427.548 4.568 50 0 IJAAHN O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1ccccc1F)CC3 ZINC000014965213 527460076 /nfs/dbraw/zinc/46/00/76/527460076.db2.gz FNRDGAPYDUXYPR-LJQANCHMSA-N 0 3 445.563 4.584 50 0 IJAAHN O=C(Nc1ccc(N2CCCN(Cc3cccs3)CC2)nc1)c1ccccc1Cl ZINC000034681685 555814981 /nfs/dbraw/zinc/81/49/81/555814981.db2.gz IJZQKRNBPGIWIP-UHFFFAOYSA-N 0 3 426.973 4.761 50 0 IJAAHN CN(C(=O)c1cc2oc(-c3ccc(F)cc3)cc2n1Cc1ccccc1)[C@@H]1CCN(C)C1 ZINC000034922162 555932588 /nfs/dbraw/zinc/93/25/88/555932588.db2.gz KSQCUXFSPXHESB-OAQYLSRUSA-N 0 3 431.511 4.865 50 0 IJAAHN CN(C(=O)c1cc2oc(-c3ccc(F)cc3)cc2n1Cc1ccccc1)[C@H]1CCN(C)C1 ZINC000034922161 555932640 /nfs/dbraw/zinc/93/26/40/555932640.db2.gz KSQCUXFSPXHESB-NRFANRHFSA-N 0 3 431.511 4.865 50 0 IJAAHN c1c(CN(CC2CC2)C[C@H]2CCCO2)c(-c2ccc3c(c2)OCO3)nn1Cc1ccccc1 ZINC000011816294 556358792 /nfs/dbraw/zinc/35/87/92/556358792.db2.gz AMAROVSOZYBAKP-XMMPIXPASA-N 0 3 445.563 4.718 50 0 IJAAHN C[C@@H]1CCc2c(sc3nc(CCN(C)CCOc4ccc(Cl)cc4)nc(N)c23)C1 ZINC000014067089 556359657 /nfs/dbraw/zinc/35/96/57/556359657.db2.gz DRCUHGKFHPHZRR-CQSZACIVSA-N 0 3 431.005 4.605 50 0 IJAAHN O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2)nc1-c1cccs1 ZINC000014125904 556373547 /nfs/dbraw/zinc/37/35/47/556373547.db2.gz MMRVAUOPWCSLIK-QFIPXVFZSA-N 0 3 442.588 4.664 50 0 IJAAHN COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCCCCC3)no2)cc1 ZINC000011905281 556373978 /nfs/dbraw/zinc/37/39/78/556373978.db2.gz LMUOPJJQCGDRLB-HXUWFJFHSA-N 0 3 425.554 4.759 50 0 IJAAHN CCN(CC)[C@H](CNC(=O)c1nc(SC)ncc1Cl)c1ccc(C(C)(C)C)cc1 ZINC000028290523 556449848 /nfs/dbraw/zinc/44/98/48/556449848.db2.gz QHBWDGKYELSYFZ-GOSISDBHSA-N 0 3 435.037 4.962 50 0 IJAAHN COCc1ccc(CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)o1 ZINC000014964645 556465330 /nfs/dbraw/zinc/46/53/30/556465330.db2.gz BQZBPBVZUOPZQZ-UHFFFAOYSA-N 0 3 438.612 4.900 50 0 IJAAHN COc1ccc(CNC(=O)CC[C@@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)c(OC)c1 ZINC000014981201 556470881 /nfs/dbraw/zinc/47/08/81/556470881.db2.gz CNHVINHEHSSBOY-GUWAZMKPSA-N 0 3 440.559 4.665 50 0 IJAAHN CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(Cc2cccn2-c2ncccn2)C1 ZINC000014981632 556471325 /nfs/dbraw/zinc/47/13/25/556471325.db2.gz JJPPVYOJTQCJFZ-JHVZDVHPSA-N 0 3 430.552 4.516 50 0 IJAAHN Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3ccc(C)cc3)CC2)n(C)n1 ZINC000014989601 556474343 /nfs/dbraw/zinc/47/43/43/556474343.db2.gz NGSSZVGRHJFFIJ-AREMUKBSSA-N 0 3 444.623 4.632 50 0 IJAAHN COC(=O)c1ccc(CN2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)cc1 ZINC000015079398 556500222 /nfs/dbraw/zinc/50/02/22/556500222.db2.gz DMZNQCUIVVOEFZ-QGZVFWFLSA-N 0 3 444.959 4.766 50 0 IJAAHN Cc1ccc(-n2cc(CN3CCC(O)(c4ccccn4)CC3)c(-c3ccc(F)cc3)n2)cc1 ZINC000013637091 556541317 /nfs/dbraw/zinc/54/13/17/556541317.db2.gz AIUYBISEZVZGCT-UHFFFAOYSA-N 0 3 442.538 4.865 50 0 IJAAHN Cc1c(C(=O)N(C[C@H]2CCN(Cc3ccccc3)C2)CC(F)(F)F)oc2c1C(=O)CCC2 ZINC000072304636 556548920 /nfs/dbraw/zinc/54/89/20/556548920.db2.gz ZSJYLJGILMTVPY-SFHVURJKSA-N 0 3 448.485 4.634 50 0 IJAAHN Cc1cccc(OCc2nc(CN(CCN3CCCCC3)C(=O)C(C)C)cs2)c1C ZINC000036116598 556593388 /nfs/dbraw/zinc/59/33/88/556593388.db2.gz ASMPHRPBEZNJNH-UHFFFAOYSA-N 0 3 429.630 4.809 50 0 IJAAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000017823668 556679671 /nfs/dbraw/zinc/67/96/71/556679671.db2.gz ZTJMXKJXJKCFMB-ZLNRFVROSA-N 0 3 448.906 4.708 50 0 IJAAHN Cc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)c2c1 ZINC000018088254 556683545 /nfs/dbraw/zinc/68/35/45/556683545.db2.gz VNVBZCLVQQCTOS-RUZDIDTESA-N 0 3 439.515 4.733 50 0 IJAAHN COc1ccc(-c2nn(-c3ccccc3F)cc2CNCc2ccc3nonc3c2)cc1 ZINC000055099305 556734647 /nfs/dbraw/zinc/73/46/47/556734647.db2.gz HRTGSCIKAZLQMR-UHFFFAOYSA-N 0 3 429.455 4.513 50 0 IJAAHN Cc1ccc(CN2CC[C@@H](CNC(=O)c3sc4ncccc4c3-n3cccc3)C2)cc1 ZINC000033059881 556816502 /nfs/dbraw/zinc/81/65/02/556816502.db2.gz ZNOYDNNTBIYUKT-FQEVSTJZSA-N 0 3 430.577 4.647 50 0 IJAAHN Cc1nn(-c2ccc(F)cc2F)c2c1C(C(=O)c1ccc(Br)cc1)CC(=O)N2 ZINC000046057127 557028716 /nfs/dbraw/zinc/02/87/16/557028716.db2.gz AVDYHTOCISYWBR-AWEZNQCLSA-N 0 3 446.251 4.530 50 0 IJAAHN CN(Cc1ccccc1)C[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 ZINC000082048347 557056382 /nfs/dbraw/zinc/05/63/82/557056382.db2.gz KFRJJKIFLVUUAD-FQEVSTJZSA-N 0 3 441.568 4.755 50 0 IJAAHN Cc1ccc(CN2C(=O)C(CC(=O)Nc3cccc(F)c3)n3c4ccccc4nc32)cc1 ZINC000023382090 557089212 /nfs/dbraw/zinc/08/92/12/557089212.db2.gz LXFVQOVXZXOIND-JOCHJYFZSA-N 0 3 428.467 4.601 50 0 IJAAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000102719177 557375234 /nfs/dbraw/zinc/37/52/34/557375234.db2.gz KRQORUMZGUNJPE-DNVJHFABSA-N 0 3 432.907 4.954 50 0 IJAAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 ZINC000102766432 557381275 /nfs/dbraw/zinc/38/12/75/557381275.db2.gz ILHSREBFKREXTF-DSNGMDLFSA-N 0 3 442.515 4.753 50 0 IJAAHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000102758935 557384289 /nfs/dbraw/zinc/38/42/89/557384289.db2.gz GHKRNQYQZXZPOV-DSNGMDLFSA-N 0 3 442.515 4.917 50 0 IJAAHN CCN(CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2ccc(Cl)cc2s1 ZINC000008590832 562951891 /nfs/dbraw/zinc/95/18/91/562951891.db2.gz YMDLYHZKULCRDK-UHFFFAOYSA-N 0 3 445.972 4.725 50 0 IJAAHN COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(CCCN(C)C)c(=N)c32)cc1 ZINC000009348311 562969450 /nfs/dbraw/zinc/96/94/50/562969450.db2.gz TVZWPPUCJIAREL-QHCPKHFHSA-N 0 3 440.547 4.762 50 0 IJAAHN Cc1ccc(-n2cc(CNCCc3nc4ccccc4c(=O)[nH]3)c(-c3cccc(C)c3)n2)cc1 ZINC000023340313 568738049 /nfs/dbraw/zinc/73/80/49/568738049.db2.gz JCQOCYPBXAIEAV-UHFFFAOYSA-N 0 3 449.558 4.725 50 0 IJAAHN COc1cc2nc(SCc3cccc(Cl)c3)n3c(nc(O)c3C(C)C)c2cc1OC ZINC000001399095 568785954 /nfs/dbraw/zinc/78/59/54/568785954.db2.gz LHBWMVSBWHZMHN-IBGZPJMESA-N 0 3 443.956 4.905 50 0 IJAAHN CCOc1ccc(C2=NCCNC3=C2[C@H](c2ccc(F)cc2)N(c2ccccc2)C3=O)cc1 ZINC000001409671 568787464 /nfs/dbraw/zinc/78/74/64/568787464.db2.gz SBUSQIQHGTYYMO-SANMLTNESA-N 0 3 441.506 4.659 50 0 IJAAHN COc1ccc(CNC(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)cc1 ZINC000022241693 568789698 /nfs/dbraw/zinc/78/96/98/568789698.db2.gz CCVYWTJIVPRGRF-UHFFFAOYSA-N 0 3 444.575 4.803 50 0 IJAAHN COCCOc1c(Cl)cccc1NC(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@H]1C ZINC000084714593 568800303 /nfs/dbraw/zinc/80/03/03/568800303.db2.gz WDXPUOQDUUUXML-GCJKJVERSA-N 0 3 445.991 4.740 50 0 IJAAHN CCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc(Cl)ccc2C)CC1 ZINC000015679729 568805623 /nfs/dbraw/zinc/80/56/23/568805623.db2.gz GUSKQOFYRDNPKC-UHFFFAOYSA-N 0 3 429.948 4.896 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000138934674 568909405 /nfs/dbraw/zinc/90/94/05/568909405.db2.gz MPNFCRMMSSJXAV-PCCBWWKXSA-N 0 3 438.405 4.757 50 0 IJAAHN CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H](O)COC ZINC000036346324 569081207 /nfs/dbraw/zinc/08/12/07/569081207.db2.gz UZXREUAOSIIJIU-AVRDEDQJSA-N 0 3 441.547 4.720 50 0 IJAAHN CCC(=O)N1CCc2cc(-c3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)ccc21 ZINC000065026839 569090013 /nfs/dbraw/zinc/09/00/13/569090013.db2.gz MHXPULKTTKVXSX-UHFFFAOYSA-N 0 3 445.607 4.743 50 0 IJAAHN O=C(CCCN1CCC(NC(=O)Nc2ccccc2)CC1)c1ccc(Br)cc1 ZINC000253428397 569267675 /nfs/dbraw/zinc/26/76/75/569267675.db2.gz JQBDVEPIGPXFBB-UHFFFAOYSA-N 0 3 444.373 4.698 50 0 IJAAHN Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N(C)C2CCN(Cc3ccncc3)CC2)c1 ZINC000095446719 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/nfs/dbraw/zinc/53/72/38/569537238.db2.gz NSQWRSCZQQLLHZ-HXUWFJFHSA-N 0 3 426.358 4.805 50 0 IJAAHN CN(C)C[C@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)c1ccccc1 ZINC000009578939 569548459 /nfs/dbraw/zinc/54/84/59/569548459.db2.gz UJCKRQHKBWNBEE-QFIPXVFZSA-N 0 3 430.577 4.693 50 0 IJAAHN COc1ccc([C@@H](CN[C@H](C)C(=O)N2CCc3ccccc32)c2c[nH]c3ccccc32)cc1 ZINC000009579411 569548526 /nfs/dbraw/zinc/54/85/26/569548526.db2.gz QNNUETBTSYFVHJ-NTKDMRAZSA-N 0 3 439.559 4.876 50 0 IJAAHN CCc1cccc2sc(N(Cc3ccccn3)C(=O)C3COc4ccccc4O3)nc21 ZINC000010187561 569578592 /nfs/dbraw/zinc/57/85/92/569578592.db2.gz BWQLDRLKUGEXQX-FQEVSTJZSA-N 0 3 431.517 4.627 50 0 IJAAHN Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(OC(C)C)cc1)N(CCCN(C)C)C3=O ZINC000010233155 569579527 /nfs/dbraw/zinc/57/95/27/569579527.db2.gz TVUIKBNIUMJPLY-DEOSSOPVSA-N 0 3 448.563 4.694 50 0 IJAAHN CCCN1CCN(c2ncnc3sc(C(=O)Nc4cccc(Cl)c4C)c(C)c32)CC1 ZINC000008608450 132287648 /nfs/dbraw/zinc/28/76/48/132287648.db2.gz POCJEDNOBYGPIQ-UHFFFAOYSA-N 0 3 444.004 4.746 50 0 aggregator IJAAHN CC(=O)Nc1ccc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)cc1 ZINC000012755487 519716632 /nfs/dbraw/zinc/71/66/32/519716632.db2.gz MSYSIEYCEDPSQX-IBGZPJMESA-N 0 3 427.976 4.607 50 0 IJAAHN CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@H]3C=C12 ZINC000012659777 520864534 /nfs/dbraw/zinc/86/45/34/520864534.db2.gz GUHALLWLYNNCQT-JASUGIPSSA-N 0 3 437.580 4.703 50 0 biogenic IJAAHN CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CC(c2ccc(N(C)C)cc2)=NO1 ZINC000035835104 521088724 /nfs/dbraw/zinc/08/87/24/521088724.db2.gz TXFADJHCJNXKQA-FQEVSTJZSA-N 0 3 433.474 4.703 50 0 IJAAHN CCN1CCC2(CC1)N=C(c1ccc(Cl)cc1)C(=S)N2C(=O)c1ccccc1C ZINC000020436141 521584560 /nfs/dbraw/zinc/58/45/60/521584560.db2.gz NOSRWOSAESBFMB-UHFFFAOYSA-N 0 3 425.985 4.733 50 0 IJAAHN COC(=O)c1c2c(sc1NC(=O)c1ccc3ncsc3c1)C(C)(C)NC(C)(C)C2 ZINC000012378185 521787577 /nfs/dbraw/zinc/78/75/77/521787577.db2.gz NJWFCDGHXVTJOF-UHFFFAOYSA-N 0 3 429.567 4.556 50 0 IJAAHN COc1ccc(-n2cc(CNCc3cnc4ccccn34)c(-c3cccc(F)c3)n2)cc1 ZINC000012317295 523328702 /nfs/dbraw/zinc/32/87/02/523328702.db2.gz GGZDTMJIOIARGX-UHFFFAOYSA-N 0 3 427.483 4.625 50 0 IJAAHN COc1ccc(-n2cc(CNCCc3nc(C)cc(C)n3)c(-c3ccccc3Cl)n2)cc1 ZINC000020920436 523329506 /nfs/dbraw/zinc/32/95/06/523329506.db2.gz LWWQELLQYMRXGU-UHFFFAOYSA-N 0 3 447.970 4.940 50 0 IJAAHN COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC1CCN(C(C)C)CC1 ZINC000012755286 523685029 /nfs/dbraw/zinc/68/50/29/523685029.db2.gz XAYKWBSJRWYVQN-UHFFFAOYSA-N 0 3 426.601 4.645 50 0 IJAAHN CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccccc1 ZINC000012201032 523834472 /nfs/dbraw/zinc/83/44/72/523834472.db2.gz XUNDRADRJINRPK-VWLOTQADSA-N 0 3 443.551 4.528 50 0 IJAAHN CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2C(F)(F)F)C1 ZINC000020927289 523994583 /nfs/dbraw/zinc/99/45/83/523994583.db2.gz OVPWMQPXPWIJDD-UHFFFAOYSA-N 0 3 434.487 4.867 50 0 IJAAHN COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cccc3ncccc23)CC1 ZINC000020999601 524360789 /nfs/dbraw/zinc/36/07/89/524360789.db2.gz MAPUEDGGGKNWRI-UHFFFAOYSA-N 0 3 441.535 4.529 50 0 IJAAHN COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2csc(C(C)=O)c2)CC1 ZINC000012472763 524450405 /nfs/dbraw/zinc/45/04/05/524450405.db2.gz BLRGJXILCGSXPW-UHFFFAOYSA-N 0 3 442.625 4.970 50 0 IJAAHN Cc1cccc(Cn2c3cc(C)ccc3cc(CN(C)C[C@@H](O)c3ccccc3)c2=O)c1 ZINC000012455601 524492761 /nfs/dbraw/zinc/49/27/61/524492761.db2.gz MQYRDESLVXFDJK-HHHXNRCGSA-N 0 3 426.560 4.832 50 0 IJAAHN C[C@H](Cc1cccnc1)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 ZINC000012441420 524742625 /nfs/dbraw/zinc/74/26/25/524742625.db2.gz JMDGCTDXJJJXIF-LJQANCHMSA-N 0 3 442.003 4.836 50 0 IJAAHN Cc1ccc(Cn2c(CN3CCC(C(=O)NC[C@H]4CCCO4)CC3)cc3ccccc32)cc1 ZINC000021116263 524767169 /nfs/dbraw/zinc/76/71/69/524767169.db2.gz TWSLJRBPMHSGJG-AREMUKBSSA-N 0 3 445.607 4.505 50 0 IJAAHN Cc1ccccc1CN1C[C@@H]2C[C@@H](C3=Cc4cc(Cl)ccc4OC3)N3CCC[C@@]23C1=O ZINC000012587851 525147077 /nfs/dbraw/zinc/14/70/77/525147077.db2.gz YKXPTGYOGVSDDI-KJOQGJGQSA-N 0 3 434.967 4.690 50 0 IJAAHN Cc1[nH]c2ccccc2c1CN1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1 ZINC000012297414 525444399 /nfs/dbraw/zinc/44/43/99/525444399.db2.gz ZNHVJQSQICVPKH-UHFFFAOYSA-N 0 3 431.515 4.901 50 0 IJAAHN C[C@H]1CCCCN1CCNC(=O)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1 ZINC000021916075 526250014 /nfs/dbraw/zinc/25/00/14/526250014.db2.gz ZSVQFKABZKZSMW-FQEVSTJZSA-N 0 3 434.584 4.666 50 0 IJAAHN O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@@H](C(F)(F)F)C1 ZINC000013113267 526284214 /nfs/dbraw/zinc/28/42/14/526284214.db2.gz NLQXWOAIDVRQDA-XLIONFOSSA-N 0 3 429.429 4.706 50 0 IJAAHN O=C(CCC1CCN(Cc2cccc3c2OCO3)CC1)NCc1cccc(C(F)(F)F)c1 ZINC000012580080 526408148 /nfs/dbraw/zinc/40/81/48/526408148.db2.gz JCCBTYBAJSQGMN-UHFFFAOYSA-N 0 3 448.485 4.743 50 0 IJAAHN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@H]1CCN1CCOCC1 ZINC000012466137 526730004 /nfs/dbraw/zinc/73/00/04/526730004.db2.gz CNCVHKZLGZMFSL-FQEVSTJZSA-N 0 3 437.506 4.746 50 0 IJAAHN O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CC1C2CC3CC(C2)CC1C3 ZINC000012150200 526994150 /nfs/dbraw/zinc/99/41/50/526994150.db2.gz SPOHSJVVVQWXTN-SGRZJPDBSA-N 0 3 445.003 4.612 50 0 IJAAHN O=C(c1cccs1)N1C[C@@H](c2cccc(F)c2)[C@@H](CN2CCN(c3ccccc3)CC2)C1 ZINC000034698388 555812038 /nfs/dbraw/zinc/81/20/38/555812038.db2.gz PXVDXRWGTYRXPW-URXFXBBRSA-N 0 3 449.595 4.565 50 0 IJAAHN CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000002890335 556148958 /nfs/dbraw/zinc/14/89/58/556148958.db2.gz KZIPSMSQECEPHU-IBGZPJMESA-N 0 3 431.319 4.597 50 0 IJAAHN O=C1c2oc3ccccc3c(=O)c2C(c2ccccn2)N1c1nc2ccc(F)cc2s1 ZINC000009234855 556263079 /nfs/dbraw/zinc/26/30/79/556263079.db2.gz AFVQANWGHAAOOB-IBGZPJMESA-N 0 3 429.432 4.687 50 0 IJAAHN O=C(CCC1CCN(Cc2ccc(Cl)s2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000011813300 556356411 /nfs/dbraw/zinc/35/64/11/556356411.db2.gz HQFLGVKXRRAHLP-OAQYLSRUSA-N 0 3 446.060 4.784 50 0 IJAAHN CCOc1cccc(CN2CCC(CCC(=O)Nc3ccc(OC)cc3OC)CC2)c1 ZINC000012027860 556388209 /nfs/dbraw/zinc/38/82/09/556388209.db2.gz QGDZRGACPXTRTD-UHFFFAOYSA-N 0 3 426.557 4.733 50 0 IJAAHN CSc1cccc(CN2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1 ZINC000012076055 556397556 /nfs/dbraw/zinc/39/75/56/556397556.db2.gz RGCPGIWVLDJYED-UHFFFAOYSA-N 0 3 426.582 4.811 50 0 IJAAHN CCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000032622758 556409980 /nfs/dbraw/zinc/40/99/80/556409980.db2.gz CLCNMGICOYYMGW-XMMPIXPASA-N 0 3 448.563 4.859 50 0 IJAAHN COc1ccccc1OCC(=O)NC[C@@H]1CCCN(Cc2ccc(C3CCCC3)s2)C1 ZINC000014950335 556460339 /nfs/dbraw/zinc/46/03/39/556460339.db2.gz UUBWUOAYFRHAGM-IBGZPJMESA-N 0 3 442.625 4.822 50 0 IJAAHN Cc1coc2c1cc1c(C)c(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)oc1c2C ZINC000409414014 556641374 /nfs/dbraw/zinc/64/13/74/556641374.db2.gz HTWQSDDFBJLVFG-UHFFFAOYSA-N 0 3 448.519 4.586 50 0 biogenic IJAAHN Cc1ccccc1Cn1c(C(=O)NCCN2CCCC2)cc2scc(Br)c21 ZINC000037587560 556645954 /nfs/dbraw/zinc/64/59/54/556645954.db2.gz UKHNLRPHBAESID-UHFFFAOYSA-N 0 3 446.414 4.648 50 0 IJAAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 ZINC000061997609 556763815 /nfs/dbraw/zinc/76/38/15/556763815.db2.gz HHBJLWKLRDAXJH-XFLMGFCPSA-N 0 3 429.004 4.776 50 0 biogenic IJAAHN CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 ZINC000061997017 556767420 /nfs/dbraw/zinc/76/74/20/556767420.db2.gz FDNWYOKGMVYWCS-AFFJLAOCSA-N 0 3 426.988 4.696 50 0 biogenic IJAAHN CCOc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1ccccc1 ZINC000101098132 557254844 /nfs/dbraw/zinc/25/48/44/557254844.db2.gz BVWGGNMNALAHCY-ZLNRFVROSA-N 0 3 448.906 4.790 50 0 IJAAHN O=C(COc1ccc(Br)cc1)NC[C@H](c1cccs1)N1CCCCCC1 ZINC000027662549 557268838 /nfs/dbraw/zinc/26/88/38/557268838.db2.gz SGIPFQURWUDUGW-GOSISDBHSA-N 0 3 437.403 4.623 50 0 IJAAHN O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccc(Br)cc1 ZINC000011666674 557300799 /nfs/dbraw/zinc/30/07/99/557300799.db2.gz AYRFJQUKJWQLHI-NJDAHSKKSA-N 0 3 449.304 4.500 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000011666674 557300801 /nfs/dbraw/zinc/30/08/01/557300801.db2.gz AYRFJQUKJWQLHI-NJDAHSKKSA-N 0 3 449.304 4.500 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102711251 557373814 /nfs/dbraw/zinc/37/38/14/557373814.db2.gz YXEPNMZUECRAEI-QHAWAJNXSA-N 0 3 449.304 4.500 50 0 IJAAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000102719174 557375334 /nfs/dbraw/zinc/37/53/34/557375334.db2.gz KRQORUMZGUNJPE-YTFSRNRJSA-N 0 3 432.907 4.954 50 0 IJAAHN CCOc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1ccccc1 ZINC000102739541 557380613 /nfs/dbraw/zinc/38/06/13/557380613.db2.gz BVWGGNMNALAHCY-YTFSRNRJSA-N 0 3 448.906 4.790 50 0 IJAAHN CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102760877 557385238 /nfs/dbraw/zinc/38/52/38/557385238.db2.gz JDGAMABBGGXDNF-YPAWHYETSA-N 0 3 434.492 4.599 50 0 IJAAHN CCCN(C(=O)c1cccc(F)c1)C1(C(=O)Nc2ccccc2)CCN(CCC)CC1 ZINC000006049231 562946043 /nfs/dbraw/zinc/94/60/43/562946043.db2.gz URXYQSRGMALHNE-UHFFFAOYSA-N 0 3 425.548 4.561 50 0 IJAAHN COCCOc1c(Cl)cccc1NC(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@@H]1C ZINC000084714594 568800333 /nfs/dbraw/zinc/80/03/33/568800333.db2.gz WDXPUOQDUUUXML-AVRDEDQJSA-N 0 3 445.991 4.740 50 0 IJAAHN COC(=O)c1c2c(sc1NC(=O)c1ccc3c(c1)CCCC3)C(C)(C)NC(C)(C)C2 ZINC000004275277 568802960 /nfs/dbraw/zinc/80/29/60/568802960.db2.gz GSZUFJJZPDQLRT-UHFFFAOYSA-N 0 3 426.582 4.825 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 ZINC000239432955 568911513 /nfs/dbraw/zinc/91/15/13/568911513.db2.gz WZGPSKSACMITHU-YPAWHYETSA-N 0 3 434.517 4.588 50 0 IJAAHN C[C@@H](c1ccccc1)N1CCC(NC(=O)COc2ccc(Oc3ccccn3)cc2)CC1 ZINC000170629007 569148856 /nfs/dbraw/zinc/14/88/56/569148856.db2.gz ISPYUJYDSWGXEP-FQEVSTJZSA-N 0 3 431.536 4.595 50 0 IJAAHN COc1ccccc1CNC(=O)c1ccc(C)nc1C1CCN(Cc2cc(C)c(C)o2)CC1 ZINC000034730083 569189579 /nfs/dbraw/zinc/18/95/79/569189579.db2.gz UODMFWYQRXVNNO-UHFFFAOYSA-N 0 3 447.579 4.918 50 0 IJAAHN CC[C@@H]1CN(CC(C)(C)O)[C@@H](CC)CN1C(=O)Nc1cccc(C2SCCS2)c1 ZINC000252536452 569189918 /nfs/dbraw/zinc/18/99/18/569189918.db2.gz IPFMQASEJXGUGJ-RBUKOAKNSA-N 0 3 437.675 4.643 50 0 IJAAHN Cc1c2ccccc2oc1-c1nnc(C(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)o1 ZINC000096324134 569395711 /nfs/dbraw/zinc/39/57/11/569395711.db2.gz KAFJRGIORFKXAC-UHFFFAOYSA-N 0 3 448.498 4.572 50 0 IJAAHN CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000230004572 569417159 /nfs/dbraw/zinc/41/71/59/569417159.db2.gz VVVMRLYSMZETSR-YTFSRNRJSA-N 0 3 448.906 4.790 50 0 IJAAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000230004572 569417161 /nfs/dbraw/zinc/41/71/61/569417161.db2.gz VVVMRLYSMZETSR-YTFSRNRJSA-N 0 3 448.906 4.790 50 0 IJAAHN CC(=O)Nc1cc(C(=O)NCCN(C)Cc2ccccc2)ccc1Sc1ccc(C)cc1 ZINC000003049201 569438961 /nfs/dbraw/zinc/43/89/61/569438961.db2.gz SYTZMGXJEVFIFR-UHFFFAOYSA-N 0 3 447.604 4.966 50 0 IJAAHN C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000008917998 569486182 /nfs/dbraw/zinc/48/61/82/569486182.db2.gz ZEJRMEFSBLSGKA-SQNFQQNXSA-N 0 3 441.999 4.714 50 0 biogenic IJAAHN COc1cc(CN2C[C@@H](C(=O)NCc3ccccc3)CC[C@H]2c2ccccc2)cc(OC)c1 ZINC000245279903 569502073 /nfs/dbraw/zinc/50/20/73/569502073.db2.gz JLNGRBBCDIDRTQ-IGKIAQTJSA-N 0 3 444.575 4.974 50 0 IJAAHN Cc1ccc(-n2ncc(C(=O)[N-]c3c(F)c(F)cc(F)c3F)c2C2CC[NH2+]CC2)cc1C ZINC000009227230 569513407 /nfs/dbraw/zinc/51/34/07/569513407.db2.gz FGAXWOGISZASNY-UHFFFAOYSA-N 0 3 446.448 4.765 50 0 IJAAHN Cc1cc(C)c2c(n1)sc(C(=O)NCCCN(C)Cc1ccccc1)c2-n1cccc1 ZINC000009251899 569515963 /nfs/dbraw/zinc/51/59/63/569515963.db2.gz CPAVBESIQMKHSR-UHFFFAOYSA-N 0 3 432.593 4.956 50 0 IJAAHN Cc1ccc(-c2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3n2CCCCC3)cc1 ZINC000009406750 569530199 /nfs/dbraw/zinc/53/01/99/569530199.db2.gz XSFHAHSUOZNDMB-UHFFFAOYSA-N 0 3 442.607 4.979 50 0 IJAAHN CCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cccs3)=NN12 ZINC000009462749 569537322 /nfs/dbraw/zinc/53/73/22/569537322.db2.gz GCCIRIYKILDFFF-QGZVFWFLSA-N 0 3 432.387 4.866 50 0 IJAAHN CN1CCC2(CC1)C[C@H](NC(=O)c1ccc(COc3ccccc3)o1)c1ccccc1O2 ZINC000009465011 569537835 /nfs/dbraw/zinc/53/78/35/569537835.db2.gz QZYQPBJZCCRNCH-QFIPXVFZSA-N 0 3 432.520 4.577 50 0 IJAAHN COC(=O)c1c2c(sc1NC(=O)/C=C/c1ccccc1Cl)C(C)(C)NC(C)(C)C2 ZINC000009639777 569555280 /nfs/dbraw/zinc/55/52/80/569555280.db2.gz NLOGKUBFTFWGEL-ZHACJKMWSA-N 0 3 432.973 4.999 50 0 IJAAHN CC(C)[C@@H](NCC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCCO2 ZINC000012555917 519798939 /nfs/dbraw/zinc/79/89/39/519798939.db2.gz PTJANPMZCMJANP-AREMUKBSSA-N 0 3 437.584 4.764 50 0 IJAAHN CCOc1ccc(NC(=O)CCN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000020766750 521053223 /nfs/dbraw/zinc/05/32/23/521053223.db2.gz XGFPVAYNQVFNTA-UHFFFAOYSA-N 0 3 441.575 4.802 50 0 IJAAHN COCc1cc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)ccc1OC ZINC000012313910 522922480 /nfs/dbraw/zinc/92/24/80/522922480.db2.gz QHWGZXRMEGYFMD-LJQANCHMSA-N 0 3 445.003 4.804 50 0 IJAAHN COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3cccc4c3OCO4)C2)cc1 ZINC000012205419 523139795 /nfs/dbraw/zinc/13/97/95/523139795.db2.gz ZRATXDQLKVQWTP-OAQYLSRUSA-N 0 3 444.531 4.942 50 0 IJAAHN COc1ccc(-c2n[nH]cc2CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)cc1 ZINC000012307199 523184507 /nfs/dbraw/zinc/18/45/07/523184507.db2.gz FDNPSDRURSERLJ-GOSISDBHSA-N 0 3 436.531 4.855 50 0 IJAAHN CCn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)c2ccccc21 ZINC000012435384 523371732 /nfs/dbraw/zinc/37/17/32/523371732.db2.gz WVWAHUOFGJRPGC-UHFFFAOYSA-N 0 3 441.579 4.876 50 0 IJAAHN CCn1ncc(CN2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c1C ZINC000012225127 523691217 /nfs/dbraw/zinc/69/12/17/523691217.db2.gz YXDXQWFDGCLTEA-OAQYLSRUSA-N 0 3 432.568 4.738 50 0 IJAAHN CO[C@H](C(=O)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1 ZINC000012439735 523834968 /nfs/dbraw/zinc/83/49/68/523834968.db2.gz SUGQUTAFFVPANW-HGJFNOKFSA-N 0 3 430.552 4.560 50 0 IJAAHN CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(C)cc2C)CC1)c1ccccc1 ZINC000012592041 523835056 /nfs/dbraw/zinc/83/50/56/523835056.db2.gz JULVUJRQEODQED-VWLOTQADSA-N 0 3 432.568 4.663 50 0 IJAAHN COc1ccc(CN2CCC3(C[C@@H]3C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1C ZINC000012196069 524025834 /nfs/dbraw/zinc/02/58/34/524025834.db2.gz JWJNPWVQJGMSEN-OAQYLSRUSA-N 0 3 446.513 4.941 50 0 IJAAHN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(CCCN(C)C)C3=O ZINC000016749898 524098702 /nfs/dbraw/zinc/09/87/02/524098702.db2.gz FICWBTBAASBCTF-QHCPKHFHSA-N 0 3 432.564 4.896 50 0 IJAAHN COc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c(OC)c1C ZINC000012582177 525266415 /nfs/dbraw/zinc/26/64/15/525266415.db2.gz OMGOFUNUEXVBAN-HMHJJOSWSA-N 0 3 440.971 4.604 50 0 IJAAHN Cc1c(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)c(=O)n(-c2ccccc2)n1C ZINC000020535583 525706841 /nfs/dbraw/zinc/70/68/41/525706841.db2.gz NFNXQHXMSRJTJT-LJQANCHMSA-N 0 3 437.971 4.541 50 0 IJAAHN O=C(CCC1CCN(C/C=C/c2ccc(F)cc2)CC1)N1CCN(c2ccccc2)CC1 ZINC000012308598 526408363 /nfs/dbraw/zinc/40/83/63/526408363.db2.gz SZYACYKNAANCSI-SNAWJCMRSA-N 0 3 435.587 4.680 50 0 IJAAHN O=C(NC[C@H]1CCCN(Cc2cccc3nonc32)C1)c1ccc(-c2ccccc2)cc1 ZINC000012705325 526595711 /nfs/dbraw/zinc/59/57/11/526595711.db2.gz IUNCIYOOSRBISK-LJQANCHMSA-N 0 3 426.520 4.532 50 0 IJAAHN O=C(CSc1ncc(C(F)(F)F)cc1Cl)NC1CCN(Cc2ccccc2)CC1 ZINC000012774183 527068592 /nfs/dbraw/zinc/06/85/92/527068592.db2.gz UFVSFSXDXQHALG-UHFFFAOYSA-N 0 3 443.922 4.627 50 0 IJAAHN O=C1C2ON(c3ccccc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000035828518 527110768 /nfs/dbraw/zinc/11/07/68/527110768.db2.gz QJAIQSRXULGGAZ-DNVJHFABSA-N 0 3 426.497 4.952 50 0 IJAAHN O=C(Nc1ccc(Br)cc1F)N1CCC[C@H](CN2CCc3ccccc3C2)C1 ZINC000020532107 527158082 /nfs/dbraw/zinc/15/80/82/527158082.db2.gz YOPOOEGBWJHABX-MRXNPFEDSA-N 0 3 446.364 4.890 50 0 IJAAHN Cc1ccc(-c2nnc3c4ccccc4nc(N(CCN(C)C)Cc4ccccc4)n23)cc1 ZINC000034699852 555835063 /nfs/dbraw/zinc/83/50/63/555835063.db2.gz SLSUDUCIANEFIL-UHFFFAOYSA-N 0 3 436.563 4.821 50 0 IJAAHN CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(CN3CCCC3)s2)CC1 ZINC000011816289 556358637 /nfs/dbraw/zinc/35/86/37/556358637.db2.gz XNJWGEKSVBDBDY-UHFFFAOYSA-N 0 3 426.626 4.732 50 0 IJAAHN CCOc1ccccc1CN1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 ZINC000011841719 556365566 /nfs/dbraw/zinc/36/55/66/556365566.db2.gz ZQENQSBBOGLIHE-LJQANCHMSA-N 0 3 426.988 4.799 50 0 IJAAHN Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@@H](c1ccc2c(c1)OCCCO2)C(C)C ZINC000014124003 556372803 /nfs/dbraw/zinc/37/28/03/556372803.db2.gz GJQVDBRBSMUTKM-RUZDIDTESA-N 0 3 448.567 4.576 50 0 IJAAHN COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCCCCC3)no2)cc1 ZINC000011905283 556374011 /nfs/dbraw/zinc/37/40/11/556374011.db2.gz LMUOPJJQCGDRLB-FQEVSTJZSA-N 0 3 425.554 4.759 50 0 IJAAHN O=C(NC[C@H](c1ccccc1)N1CCCC1)c1cc(-c2ccc(Br)cc2)on1 ZINC000011905208 556374030 /nfs/dbraw/zinc/37/40/30/556374030.db2.gz HYRBEVBGSPPBEM-HXUWFJFHSA-N 0 3 440.341 4.671 50 0 IJAAHN C/C(=C\c1ccco1)CN1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 ZINC000012072415 556396152 /nfs/dbraw/zinc/39/61/52/556396152.db2.gz HUWJIHFFBLPXSN-OHHYDVLYSA-N 0 3 435.612 4.520 50 0 IJAAHN COc1ccc([C@@H](CNC(=O)c2ccccc2Br)N2CCCCCC2)cc1 ZINC000027795749 556433076 /nfs/dbraw/zinc/43/30/76/556433076.db2.gz KASVZHWPEGYXDA-OAQYLSRUSA-N 0 3 431.374 4.805 50 0 biogenic IJAAHN COC(=O)c1ccc(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1 ZINC000014961989 556464314 /nfs/dbraw/zinc/46/43/14/556464314.db2.gz DLQHSZZPEQHEIB-QGZVFWFLSA-N 0 3 444.959 4.766 50 0 IJAAHN Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3ccc5c(c3)CCO5)CC4)ccc2s1 ZINC000014989027 556474098 /nfs/dbraw/zinc/47/40/98/556474098.db2.gz HLEBTZXJYXCAIU-HXUWFJFHSA-N 0 3 433.577 4.780 50 0 IJAAHN CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)Cc2ccccn2)CC1 ZINC000015074312 556498501 /nfs/dbraw/zinc/49/85/01/556498501.db2.gz RJHKORSNPUNWPX-GOSISDBHSA-N 0 3 434.502 4.919 50 0 IJAAHN O=C(CC1C(=O)N(CCc2ccccc2)c2nc3ccccc3n21)Nc1ccccc1Cl ZINC000030902139 556515006 /nfs/dbraw/zinc/51/50/06/556515006.db2.gz JJECUIOINRLWED-QFIPXVFZSA-N 0 3 444.922 4.849 50 0 IJAAHN Cc1noc(-c2ccc(C(=O)NCc3ccccc3-c3ccc(CN(C)C)cc3)cc2)n1 ZINC000032909890 556577807 /nfs/dbraw/zinc/57/78/07/556577807.db2.gz PTZHXXBTKWHOFM-UHFFFAOYSA-N 0 3 426.520 4.704 50 0 IJAAHN CCN(CC)CCN(C(=O)c1cc(OC)cc(OC)c1)c1nc2c(cccc2C)s1 ZINC000005121927 556638072 /nfs/dbraw/zinc/63/80/72/556638072.db2.gz ABEMZKKTLSCBFA-UHFFFAOYSA-N 0 3 427.570 4.611 50 0 IJAAHN Cc1cccc(Cn2c(C(=O)NCCN3CCCC3)cc3scc(Br)c32)c1 ZINC000037587892 556645835 /nfs/dbraw/zinc/64/58/35/556645835.db2.gz GOUCISBWXJGUEC-UHFFFAOYSA-N 0 3 446.414 4.648 50 0 IJAAHN C[C@H](CNC(=O)c1ccc(CN2CCCCC2)cc1)c1nc2ccccc2n1C(F)F ZINC000010640585 556686839 /nfs/dbraw/zinc/68/68/39/556686839.db2.gz XFPQPWVPTHRVSZ-QGZVFWFLSA-N 0 3 426.511 4.951 50 0 IJAAHN O=C1c2cc(OCCN3CCCCC3)ccc2-c2ccc(OCCN3CCCCC3)cc21 ZINC000013633256 556705367 /nfs/dbraw/zinc/70/53/67/556705367.db2.gz WECMFRPBWSBCEU-UHFFFAOYSA-N 0 3 434.580 4.627 50 0 IJAAHN CCC(=O)Nc1ccc(-c2cc(C(=O)NCCN3CCCC[C@H]3C)c3ccccc3n2)cc1 ZINC000033106298 556858471 /nfs/dbraw/zinc/85/84/71/556858471.db2.gz VQWIZCWVALNEJC-LJQANCHMSA-N 0 3 444.579 4.855 50 0 IJAAHN O=C(CSc1nc2ccccc2s1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000004721491 556896127 /nfs/dbraw/zinc/89/61/27/556896127.db2.gz FSJYRFKEMYLLNE-UHFFFAOYSA-N 0 3 427.639 4.501 50 0 IJAAHN COC(=O)c1cc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)ccc1Cl ZINC000020026859 556967392 /nfs/dbraw/zinc/96/73/92/556967392.db2.gz GZKQCPNYBHAFJM-UHFFFAOYSA-N 0 3 434.923 4.937 50 0 IJAAHN CCN(CC)[C@@H](CNC(=O)Nc1cccc(C(=O)N2CCCCC2)c1)c1ccsc1 ZINC000048263474 557050226 /nfs/dbraw/zinc/05/02/26/557050226.db2.gz SCHFTWSIFLSBOD-NRFANRHFSA-N 0 3 428.602 4.579 50 0 IJAAHN Cc1ccc(CN2C(=O)C(CC(=O)Nc3ccccc3F)n3c4ccccc4nc32)cc1 ZINC000023382096 557089203 /nfs/dbraw/zinc/08/92/03/557089203.db2.gz XXXDKYCVPBUHDO-JOCHJYFZSA-N 0 3 428.467 4.601 50 0 IJAAHN CC[C@H](NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccc(Cl)cc1 ZINC000024255871 557142004 /nfs/dbraw/zinc/14/20/04/557142004.db2.gz HHAAPZXEMHYNTG-YJBOKZPZSA-N 0 3 439.865 4.687 50 0 IJAAHN CC(C)(C)OC(=O)Nc1ccc(CC(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1 ZINC000024832770 557171185 /nfs/dbraw/zinc/17/11/85/557171185.db2.gz VYBPLBYNCSFZKN-IBGZPJMESA-N 0 3 429.586 4.591 50 0 IJAAHN CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1 ZINC000018152332 557243872 /nfs/dbraw/zinc/24/38/72/557243872.db2.gz WETDZGATNOLJMJ-VSKRKVRLSA-N 0 3 434.492 4.599 50 0 IJAAHN CCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000101185156 557262626 /nfs/dbraw/zinc/26/26/26/557262626.db2.gz YHWRGPPHBFCXQM-ZLNRFVROSA-N 0 3 448.906 4.790 50 0 IJAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000102739953 557380539 /nfs/dbraw/zinc/38/05/39/557380539.db2.gz SMQPALBQOAGWGP-KMDXXIMOSA-N 0 3 428.488 4.527 50 0 IJAAHN COc1cccc(NC(=O)[C@H](NC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1 ZINC000005965898 568739650 /nfs/dbraw/zinc/73/96/50/568739650.db2.gz VXFHAQGAKQHIDE-AREMUKBSSA-N 0 3 429.564 4.629 50 0 IJAAHN Cc1ccc(CN2CCC(CNC(=O)c3cc4ccc5ccc(C)nc5c4[nH]3)CC2)cc1 ZINC000085577782 568825384 /nfs/dbraw/zinc/82/53/84/568825384.db2.gz VXIPNDFUMTXYLJ-UHFFFAOYSA-N 0 3 426.564 4.975 50 0 IJAAHN CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(F)(F)F ZINC000090594512 568889268 /nfs/dbraw/zinc/88/92/68/568889268.db2.gz MNJIHCWHCWSYIN-KRWDZBQOSA-N 0 3 446.404 4.792 50 0 IJAAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2C)cc1 ZINC000238900001 568910220 /nfs/dbraw/zinc/91/02/20/568910220.db2.gz HPEUIIQOVQZUHQ-ZLNRFVROSA-N 0 3 448.906 4.708 50 0 IJAAHN Cc1ccc(N2OC3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3[C@H]2c2ccco2)cc1 ZINC000238923543 568910286 /nfs/dbraw/zinc/91/02/86/568910286.db2.gz OSIPTGSIYCIGGH-AQNXPRMDSA-N 0 3 442.393 4.658 50 0 IJAAHN C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000195750686 569205613 /nfs/dbraw/zinc/20/56/13/569205613.db2.gz ZEJRMEFSBLSGKA-PQILHVLRSA-N 0 3 441.999 4.714 50 0 biogenic IJAAHN Cc1ccsc1CN1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 ZINC000055037081 569275045 /nfs/dbraw/zinc/27/50/45/569275045.db2.gz IGRVXAJFCKBLIC-UHFFFAOYSA-N 0 3 449.620 4.890 50 0 IJAAHN CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000002402190 569299666 /nfs/dbraw/zinc/29/96/66/569299666.db2.gz ZGZCXDLSWIZNMC-LJQANCHMSA-N 0 3 431.319 4.597 50 0 IJAAHN COc1cc(OC)c(NC(=O)NCC2CCN(Cc3ccccc3F)CC2)cc1Cl ZINC000013363927 569314153 /nfs/dbraw/zinc/31/41/53/569314153.db2.gz OHYHPAIUYBVBSV-UHFFFAOYSA-N 0 3 435.927 4.530 50 0 IJAAHN Cc1ccc(CN2CC[C@H](CN(C)C(=O)c3cc(C(C)C)nc4onc(C)c43)C2)s1 ZINC000328591680 569317051 /nfs/dbraw/zinc/31/70/51/569317051.db2.gz MZSDMSYPKAYIKJ-QGZVFWFLSA-N 0 3 426.586 4.619 50 0 IJAAHN CN(C)CCN(Cc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1F ZINC000078698486 569318256 /nfs/dbraw/zinc/31/82/56/569318256.db2.gz LMKKXDNZPIIFNM-UHFFFAOYSA-N 0 3 428.733 4.837 50 0 IJAAHN Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N(C)C2CCN(Cc3ccncc3)CC2)c1 ZINC000095446720 569367380 /nfs/dbraw/zinc/36/73/80/569367380.db2.gz GOPDMENHUAQUOJ-MHZLTWQESA-N 0 3 442.607 4.975 50 0 IJAAHN O=C(NCCCN1CCc2ccccc2C1)c1cc2occc2c(Nc2ccc(F)cc2)n1 ZINC000096323687 569395384 /nfs/dbraw/zinc/39/53/84/569395384.db2.gz LAJJPPVKTATLTL-UHFFFAOYSA-N 0 3 444.510 4.889 50 0 IJAAHN C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000009251637 569515944 /nfs/dbraw/zinc/51/59/44/569515944.db2.gz OMMBJWSGXMQESA-OFVILXPXSA-N 0 3 445.611 4.570 50 0 IJAAHN CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccco3)=NN12 ZINC000009301323 569520730 /nfs/dbraw/zinc/52/07/30/569520730.db2.gz RGGMZCWTVSAPIM-SFHVURJKSA-N 0 3 430.346 4.788 50 0 IJAAHN