smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(Cl)cc1 ZINC000020637077 195191740 /nfs/dbraw/zinc/19/17/40/195191740.db2.gz RACYRPGIENXBMK-FCHUYYIVSA-N 0 3 498.967 2.593 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000020636946 195191796 /nfs/dbraw/zinc/19/17/96/195191796.db2.gz DIWVLPSUNRJOQI-NHCUHLMSSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(C)cc1 ZINC000020674574 195199332 /nfs/dbraw/zinc/19/93/32/195199332.db2.gz HAZRJMKGHAFPTL-FGZHOGPDSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801726 195227166 /nfs/dbraw/zinc/22/71/66/195227166.db2.gz NYKRTIRQGUPYBL-RTWAWAEBSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801619 195227273 /nfs/dbraw/zinc/22/72/73/195227273.db2.gz YSIUJLDNRJIBJY-LEWJYISDSA-N 0 3 454.958 2.864 40 0 JFABHN COc1ccc(CN2CCC3(CC2)O[C@H](C(=O)N(C)Cc2ccccn2)Cn2ccnc23)cc1 ZINC000096263268 130003344 /nfs/dbraw/zinc/00/33/44/130003344.db2.gz OFRCLNZKHVWCMK-QHCPKHFHSA-N 0 3 461.566 2.835 40 0 JFABHN COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009062518 554880251 /nfs/dbraw/zinc/88/02/51/554880251.db2.gz IIFOREUJTFBFAH-UHFFFAOYSA-N 0 3 473.595 2.567 40 0 JFABHN COc1ccc(S(=O)(=O)NCCCN2CCC(C)CC2)cc1I ZINC000013649552 555553773 /nfs/dbraw/zinc/55/37/73/555553773.db2.gz WBNGCLOGNVGVHI-UHFFFAOYSA-N 0 3 452.358 2.700 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(Cl)cc1 ZINC000022537029 555933950 /nfs/dbraw/zinc/93/39/50/555933950.db2.gz NLPUQGOTWIWXIT-NHCUHLMSSA-N 0 3 454.958 2.864 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cccc(C)c2C)cc1 ZINC000022829669 555955748 /nfs/dbraw/zinc/95/57/48/555955748.db2.gz XCHVNNSGWJERAS-UHFFFAOYSA-N 0 3 472.655 2.561 40 0 JFABHN COc1cc([C@H](c2nnnn2Cc2ccco2)N2CCN(C3CCCC3)CC2)cc(OC)c1OC ZINC000022929600 555981970 /nfs/dbraw/zinc/98/19/70/555981970.db2.gz MKMKUXAPCGTYNK-HSZRJFAPSA-N 0 3 482.585 2.990 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(Cl)cc2C)cc1 ZINC000022933867 555986581 /nfs/dbraw/zinc/98/65/81/555986581.db2.gz MTCDJCDGNOELEB-UHFFFAOYSA-N 0 3 493.073 2.906 40 0 JFABHN COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2cc1OC ZINC000019550921 556353661 /nfs/dbraw/zinc/35/36/61/556353661.db2.gz NUGQPAPOYADQDD-NTKDMRAZSA-N 0 3 493.612 2.906 40 0 JFABHN COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]2C(C)C)cc1 ZINC000030880287 556386391 /nfs/dbraw/zinc/38/63/91/556386391.db2.gz RTPBHGQUWVGYAW-JTAQYXEDSA-N 0 3 465.660 2.896 40 0 biogenic,in-vitro JFABHN O=C(NCCCN1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032400193 556435003 /nfs/dbraw/zinc/43/50/03/556435003.db2.gz CTHLHPRGAVZSGE-NRFANRHFSA-N 0 3 459.587 2.791 40 0 JFABHN Cn1c2ncn(CCN[C@H](c3ccccc3)c3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000008667321 569592686 /nfs/dbraw/zinc/59/26/86/569592686.db2.gz SGLWLMJSJXFJPV-GOSISDBHSA-N 0 3 468.355 2.575 40 0 JFABHN CCCOc1ccc(N2C(=O)C[C@H](NC3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 ZINC000100238010 569756090 /nfs/dbraw/zinc/75/60/90/569756090.db2.gz SXXXMRKWGPQHMU-QFIPXVFZSA-N 0 3 471.579 2.550 40 0 JFABHN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2cccc(C)c2)CC1 ZINC000039773300 569811810 /nfs/dbraw/zinc/81/18/10/569811810.db2.gz GJXRVZUPNLGDNZ-UHFFFAOYSA-N 0 3 487.622 2.875 40 0 JFABHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1CCCN1CCOCC1 ZINC000223262845 569905281 /nfs/dbraw/zinc/90/52/81/569905281.db2.gz SLODPFVERBVVNH-ZEQRLZLVSA-N 0 3 470.687 2.756 40 0 JFABHN CC1CCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)CC1 ZINC000224239467 569937677 /nfs/dbraw/zinc/93/76/77/569937677.db2.gz ANCXULUMBYQOEB-UHFFFAOYSA-N 0 3 459.612 2.978 40 0 JFABHN CC1(C)NC(=O)N(CCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)C1=O ZINC000257238095 570119663 /nfs/dbraw/zinc/11/96/63/570119663.db2.gz HJOHCSDYLLPHKD-UHFFFAOYSA-N 0 3 485.556 2.941 40 0 JFABHN CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)Cn2cccn2)CC1 ZINC000257254584 570124539 /nfs/dbraw/zinc/12/45/39/570124539.db2.gz KDTHOXHSGRNWOV-ZXMXYHOLSA-N 0 3 458.578 2.846 40 0 JFABHN CN(C[C@]1(O)CCN(c2cccc3nccn32)C1)C(=O)c1ccc(OCCN2CCCCC2)cc1 ZINC000257264459 570127811 /nfs/dbraw/zinc/12/78/11/570127811.db2.gz LUMKRMWSJDVMPG-HHHXNRCGSA-N 0 3 477.609 2.912 40 0 JFABHN COc1ccc(C)cc1NC(=O)CN1C[C@]2(NC(C)=O)CN(C)CC[C@@H]2[C@H]1c1ccccc1 ZINC000257280723 570132819 /nfs/dbraw/zinc/13/28/19/570132819.db2.gz OMCBUAMVPRYVHZ-LPPUWEFUSA-N 0 3 450.583 2.826 40 0 JFABHN COc1ccc(C2(C(=O)N3CC[C@](O)(CN(C)Cc4ccc(F)cc4)C3)CCOCC2)cc1 ZINC000257281387 570133089 /nfs/dbraw/zinc/13/30/89/570133089.db2.gz OOYJQVRFHHAMQM-VWLOTQADSA-N 0 3 456.558 2.978 40 0 JFABHN CN(C)CC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1N(C)Cc1ccccc1 ZINC000257286201 570134483 /nfs/dbraw/zinc/13/44/83/570134483.db2.gz PKSGTTMRVIZSDC-SCPDWHHUSA-N 0 3 465.516 2.764 40 0 JFABHN CN(Cc1ccc(OCCOCCO)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257316788 570143571 /nfs/dbraw/zinc/14/35/71/570143571.db2.gz VGZJXQFHXSKBBB-SFHVURJKSA-N 0 3 467.488 2.936 40 0 JFABHN COc1cccc(-n2nccc2-c2nc(C(=O)N3CCN(c4ccncc4)CC3)c3cnccn32)c1 ZINC000306143243 570178734 /nfs/dbraw/zinc/17/87/34/570178734.db2.gz XWYKPFQOLVCAAC-UHFFFAOYSA-N 0 3 480.532 2.948 40 0 JFABHN COc1ccccc1CNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 ZINC000003838699 194362591 /nfs/dbraw/zinc/36/25/91/194362591.db2.gz VKIUGXHPSPSGGL-CKUXNOBLSA-N 0 3 461.566 2.893 40 0 biogenic,in-vitro JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(Cl)cc1 ZINC000020637156 195192021 /nfs/dbraw/zinc/19/20/21/195192021.db2.gz VWAUZPFSQBPMKT-RTWAWAEBSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(Cl)cc1 ZINC000020637084 195192064 /nfs/dbraw/zinc/19/20/64/195192064.db2.gz RACYRPGIENXBMK-VXKWHMMOSA-N 0 3 498.967 2.593 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674544 195199386 /nfs/dbraw/zinc/19/93/86/195199386.db2.gz QLIABDGPLYWBSH-YADHBBJMSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674547 195199534 /nfs/dbraw/zinc/19/95/34/195199534.db2.gz QLIABDGPLYWBSH-VXKWHMMOSA-N 0 3 450.539 2.532 40 0 JFABHN CCCCCCn1c(N2CCN(CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000096306424 130056561 /nfs/dbraw/zinc/05/65/61/130056561.db2.gz ZUOQCLWPELWSKK-UHFFFAOYSA-N 0 3 452.603 2.758 40 0 JFABHN Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1 ZINC000008636239 525578073 /nfs/dbraw/zinc/57/80/73/525578073.db2.gz QTPFNGXWDZIFHN-SONWIMMPSA-N 0 3 468.667 2.806 40 0 biogenic,in-vitro JFABHN Cn1c2ncn(CCN[C@@H](c3ccccc3)c3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000001579528 553979149 /nfs/dbraw/zinc/97/91/49/553979149.db2.gz SGLWLMJSJXFJPV-SFHVURJKSA-N 0 3 468.355 2.575 40 0 JFABHN COc1ccccc1C(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C3CCN(C(C)=O)CC3)C1)C2 ZINC000008300417 554565943 /nfs/dbraw/zinc/56/59/43/554565943.db2.gz MKTJWIDONUHJMO-RBUKOAKNSA-N 0 3 464.566 2.539 40 0 biogenic,in-vitro JFABHN Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 ZINC000009063125 554880810 /nfs/dbraw/zinc/88/08/10/554880810.db2.gz WDOLONFNTUJMEF-UHFFFAOYSA-N 0 3 457.596 2.867 40 0 JFABHN Cn1c(SCCN2CCCC2)nnc1C1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000013565105 555500898 /nfs/dbraw/zinc/50/08/98/555500898.db2.gz JJXMRGVZUGYOLA-UHFFFAOYSA-N 0 3 453.609 2.710 40 0 JFABHN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019973312 555575878 /nfs/dbraw/zinc/57/58/78/555575878.db2.gz KFLRIJVJDIQPLZ-DEOSSOPVSA-N 0 3 495.628 2.599 40 0 JFABHN CC(C)c1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000022829422 555955441 /nfs/dbraw/zinc/95/54/41/555955441.db2.gz ZQKIPIVSJNXDDC-UHFFFAOYSA-N 0 3 472.655 2.759 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(C)cc(C)c2)cc1 ZINC000022829507 555955875 /nfs/dbraw/zinc/95/58/75/555955875.db2.gz LIRLZZCIPUOUQT-UHFFFAOYSA-N 0 3 472.655 2.561 40 0 JFABHN NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)N(CC(c3ccccc3)c3ccccc3)C2=O)CC1 ZINC000012375976 555963132 /nfs/dbraw/zinc/96/31/32/555963132.db2.gz UUBITFCZCTULGD-VWLOTQADSA-N 0 3 488.632 2.752 40 0 JFABHN COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)c(OC)c1 ZINC000022929005 555980757 /nfs/dbraw/zinc/98/07/57/555980757.db2.gz KTWILKWYLMIZCO-OFNKIYASSA-N 0 3 456.591 2.519 40 0 JFABHN CN1CCN(CCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000022934594 555986965 /nfs/dbraw/zinc/98/69/65/555986965.db2.gz ZIEVYMRATMNKDX-UHFFFAOYSA-N 0 3 499.464 2.942 40 0 JFABHN COC(=O)[C@]1(c2ccccc2)OP2(N(C)C)(O[C@@]1(C(=O)OC)c1ccccc1)N(C)CCN2C ZINC000018090121 556286247 /nfs/dbraw/zinc/28/62/47/556286247.db2.gz XRWPCEQHIHABIW-PSWAGMNNSA-N 0 3 489.509 2.737 40 0 JFABHN O=C(CC1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000019819493 556388146 /nfs/dbraw/zinc/38/81/46/556388146.db2.gz JGISAEUCTZXOLF-LJQANCHMSA-N 0 3 458.478 2.968 40 0 JFABHN CS(=O)(=O)c1ccc(OC[C@@]2(CNCc3cccc(C(F)(F)F)c3)C[C@@H](O)[C@@H](O)C2)cc1 ZINC000107283906 560044706 /nfs/dbraw/zinc/04/47/06/560044706.db2.gz AXYDAJXUFQJNSG-AERCQKQUSA-N 0 3 473.513 2.780 40 0 biogenic,in-vitro JFABHN CN(Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2cccc(O)c2)nn1)Cc1ccccc1 ZINC000008297724 560208269 /nfs/dbraw/zinc/20/82/69/560208269.db2.gz IYICPKHMXMAQBD-ZWSUVBHBSA-N 0 3 460.582 2.965 40 0 biogenic,in-vitro JFABHN CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 ZINC000114061330 569862745 /nfs/dbraw/zinc/86/27/45/569862745.db2.gz WZRFLSDVFPIXOV-BSIFCXSSSA-N 0 3 498.653 2.808 40 0 in-vitro JFABHN CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCOCC1 ZINC000224784906 569957454 /nfs/dbraw/zinc/95/74/54/569957454.db2.gz HOHVAPAQDRCCLM-UHFFFAOYSA-N 0 3 489.663 2.955 40 0 JFABHN CC(=O)Nc1cccc([C@@H]2CN(Cc3ccc4c(c3)n(C)c(=O)n4C)C[C@]23CCCCC(=O)N3)c1 ZINC000257217479 570113291 /nfs/dbraw/zinc/11/32/91/570113291.db2.gz CZDKUKRUNJSBDT-WXVAWEFUSA-N 0 3 475.593 2.864 40 0 JFABHN Cc1cc(C)n(CCOc2ccc(CN(C)C[C@@]3(O)CCCN(c4ncccn4)C3)cc2)n1 ZINC000257234927 570118578 /nfs/dbraw/zinc/11/85/78/570118578.db2.gz GVQJJVFNGMMIPM-VWLOTQADSA-N 0 3 450.587 2.832 40 0 JFABHN O=C1CCCN1CCCOc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257247418 570122293 /nfs/dbraw/zinc/12/22/93/570122293.db2.gz IYYPJGHEKBSAER-LJAQVGFWSA-N 0 3 492.664 2.837 40 0 JFABHN O=C1CCCN1CCCOc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257247417 570122351 /nfs/dbraw/zinc/12/23/51/570122351.db2.gz IYYPJGHEKBSAER-GDLZYMKVSA-N 0 3 492.664 2.837 40 0 JFABHN Cc1cnc(NC(=O)CN2CCN(Cc3ccccc3)C[C@H](Cc3cc(N(C)C)ncn3)C2)s1 ZINC000257278847 570132329 /nfs/dbraw/zinc/13/23/29/570132329.db2.gz ODWQHFRLOCMXJV-NRFANRHFSA-N 0 3 479.654 2.923 40 0 JFABHN CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)Cn2cccn2)CC1 ZINC000257309582 570141278 /nfs/dbraw/zinc/14/12/78/570141278.db2.gz UBLVYSYBVREDFO-HTDNTCHWSA-N 0 3 458.578 2.846 40 0 JFABHN CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)CCN2C)c1 ZINC000257311007 570141746 /nfs/dbraw/zinc/14/17/46/570141746.db2.gz UHNVFIQYQMJVKP-DEOSSOPVSA-N 0 3 466.601 2.955 40 0 JFABHN CC(C)CN1C(=O)CO[C@H]2CCN(Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]21 ZINC000257315208 570143074 /nfs/dbraw/zinc/14/30/74/570143074.db2.gz VAJQSPYLKGSYBN-AHWVRZQESA-N 0 3 495.620 2.978 40 0 JFABHN CN(C)CCN1CCN(C(=O)c2nc([C@@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 ZINC000306128077 570178150 /nfs/dbraw/zinc/17/81/50/570178150.db2.gz GPNAECBUTRYFAE-QHCPKHFHSA-N 0 3 474.609 2.631 40 0 JFABHN CN(C)CCNc1nc(NC(=O)c2cccc(N)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328995226 570180945 /nfs/dbraw/zinc/18/09/45/570180945.db2.gz JHJUDNAFLFPFJO-UHFFFAOYSA-N 0 3 460.460 2.694 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(C)cc1 ZINC000020674577 195199555 /nfs/dbraw/zinc/19/95/55/195199555.db2.gz HAZRJMKGHAFPTL-FCHUYYIVSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801738 195227075 /nfs/dbraw/zinc/22/70/75/195227075.db2.gz ADNOSCDUMCWCOZ-RTWAWAEBSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801732 195227217 /nfs/dbraw/zinc/22/72/17/195227217.db2.gz ADNOSCDUMCWCOZ-NHCUHLMSSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1cccc(C)c1 ZINC000020801504 195227236 /nfs/dbraw/zinc/22/72/36/195227236.db2.gz QOHXVTJRSRTMHP-VXKWHMMOSA-N 0 3 450.539 2.532 40 0 JFABHN O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1cccs1 ZINC000008635645 527228859 /nfs/dbraw/zinc/22/88/59/527228859.db2.gz LOYYGGTUIBLMPJ-CNNODRBYSA-N 0 3 478.659 2.698 40 0 biogenic,in-vitro JFABHN O=S(=O)([N-]C[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)c1cccs1 ZINC000008636240 527229016 /nfs/dbraw/zinc/22/90/16/527229016.db2.gz NCDDLSOVGYODMT-JAXLGGSGSA-N 0 3 460.669 2.559 40 0 biogenic,in-vitro JFABHN Cn1c2nc(N3CCN(CCCc4ccccc4)CC3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000009714375 555443239 /nfs/dbraw/zinc/44/32/39/555443239.db2.gz NALKEVAMZZUOKY-UHFFFAOYSA-N 0 3 493.011 2.880 40 0 JFABHN O=c1[n-][nH]c(=O)c2ccc(-n3nc(C=Cc4ccccc4)n[n+]3-c3cc4cccsc-4n3)cc12 ZINC000013527681 555487814 /nfs/dbraw/zinc/48/78/14/555487814.db2.gz SWSYSPOJUDSOQI-DHZHZOJOSA-O 0 3 466.506 2.806 40 0 JFABHN O=c1[n-][nH]c(=O)c2cc(-n3nc(C=Cc4ccccc4)n[n+]3-c3cc4cccsc-4n3)ccc12 ZINC000013527681 555487817 /nfs/dbraw/zinc/48/78/17/555487817.db2.gz SWSYSPOJUDSOQI-DHZHZOJOSA-O 0 3 466.506 2.806 40 0 JFABHN CCOc1ccc(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000010111592 555622857 /nfs/dbraw/zinc/62/28/57/555622857.db2.gz SBPSDZZQQCHBSO-UHFFFAOYSA-N 0 3 484.416 2.721 40 0 JFABHN CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O ZINC000022108948 555875796 /nfs/dbraw/zinc/87/57/96/555875796.db2.gz WXBYGCXHTLAHIL-UHFFFAOYSA-N 0 3 476.990 2.851 40 0 JFABHN Cc1cc(Cl)ccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 ZINC000022829469 555955398 /nfs/dbraw/zinc/95/53/98/555955398.db2.gz AHVSDBMBUKEKGJ-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN CN1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 ZINC000022829719 555955800 /nfs/dbraw/zinc/95/58/00/555955800.db2.gz DKRYSNUHKWAKLE-SANMLTNESA-N 0 3 466.651 2.871 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)c(C)c2)cc1 ZINC000022934674 555986909 /nfs/dbraw/zinc/98/69/09/555986909.db2.gz XOFQFCJYIOHAQR-UHFFFAOYSA-N 0 3 472.655 2.561 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(C)ccc2C)cc1 ZINC000022934862 555987447 /nfs/dbraw/zinc/98/74/47/555987447.db2.gz DFDXUBATGCILDN-UHFFFAOYSA-N 0 3 472.655 2.561 40 0 JFABHN COC(=O)[C@]1(c2ccccc2)OP2(N(C)C)(O[C@]1(C(=O)OC)c1ccccc1)N(C)CCN2C ZINC000017131030 556221360 /nfs/dbraw/zinc/22/13/60/556221360.db2.gz XRWPCEQHIHABIW-ZEQRLZLVSA-N 0 3 489.509 2.737 40 0 JFABHN O=C(NCCN1CCCCCC1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000026113431 556244526 /nfs/dbraw/zinc/24/45/26/556244526.db2.gz JTWXYUMXUQAYJD-QHCPKHFHSA-N 0 3 457.596 2.776 40 0 JFABHN CN(Cc1ccccc1)C(=O)[C@H]1O[C@H](CCN2CCN(c3ccc(F)cc3)CC2)CC[C@@H]1O ZINC000030878657 556386059 /nfs/dbraw/zinc/38/60/59/556386059.db2.gz KOAFCTUJJJFBLJ-SDHOMARFSA-N 0 3 455.574 2.905 40 0 biogenic,in-vitro JFABHN COc1ccc(CN[C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cn1 ZINC000096113513 560061360 /nfs/dbraw/zinc/06/13/60/560061360.db2.gz ZIYYJNXEZRTRBT-WIYYLYMNSA-N 0 3 460.525 2.792 40 0 biogenic,in-vitro JFABHN CN(C)[C@@H]1CCN(C(=O)c2ncn3c2nccc3C2CCN(C(=O)c3ccsc3)CC2)C1 ZINC000096155726 569736701 /nfs/dbraw/zinc/73/67/01/569736701.db2.gz IFODOHGROOKUIM-GOSISDBHSA-N 0 3 452.584 2.587 40 0 JFABHN Nc1nc([C@@H]2CCNC(=O)c3[nH]c(Br)c(Br)c32)c(Br)[nH]1 ZINC000039166403 569809245 /nfs/dbraw/zinc/80/92/45/569809245.db2.gz NEISLVFGGLIVRA-GSVOUGTGSA-N 0 3 467.947 2.873 40 0 in-vitro JFABHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1CCCN1CCOCC1 ZINC000223262688 569905299 /nfs/dbraw/zinc/90/52/99/569905299.db2.gz SLODPFVERBVVNH-DNQXCXABSA-N 0 3 470.687 2.756 40 0 JFABHN CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1 ZINC000224261183 569938471 /nfs/dbraw/zinc/93/84/71/569938471.db2.gz NPCLTFVSUOUOFY-IBGZPJMESA-N 0 3 480.030 2.998 40 0 JFABHN C[C@@H](C(=O)NCCCN1CCc2ccccc2C1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000225818167 570023315 /nfs/dbraw/zinc/02/33/15/570023315.db2.gz BNRYRIVNVSLRSN-INIZCTEOSA-N 0 3 451.539 2.684 40 0 JFABHN O=C(CN1CC[C@](O)(CN2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2F)s1 ZINC000257247572 570122486 /nfs/dbraw/zinc/12/24/86/570122486.db2.gz IZNXNTHCZOOVBQ-NRFANRHFSA-N 0 3 468.545 2.979 40 0 JFABHN CN(C[C@]1(O)CCN(c2cccc3nccn32)C1)C(=O)c1cccc(OCCN2CCCC2)c1 ZINC000257280202 570132745 /nfs/dbraw/zinc/13/27/45/570132745.db2.gz OJYDFWDQRMXVEF-AREMUKBSSA-N 0 3 463.582 2.522 40 0 JFABHN CNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCCn4nc(C)cc4C)cc3)C2)ncn1 ZINC000257312842 570142478 /nfs/dbraw/zinc/14/24/78/570142478.db2.gz UPUCEHUAWRIMSO-RUZDIDTESA-N 0 3 465.602 2.532 40 0 JFABHN CC(=O)N[C@@H]1CO[C@@H]2CCCN(Cc3ccc(OCCn4nc(C)cc4C)cc3)[C@@H]2C[C@@]1(C)O ZINC000257341300 570150675 /nfs/dbraw/zinc/15/06/75/570150675.db2.gz ZJTQMTYAJDESSG-VEYUFSJPSA-N 0 3 470.614 2.588 40 0 JFABHN CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1CCc2ccccc2C1 ZINC000260836872 570159813 /nfs/dbraw/zinc/15/98/13/570159813.db2.gz ASKPCXOAJPBFAJ-QHCPKHFHSA-N 0 3 459.612 2.804 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(Cl)cc1 ZINC000020637159 195192142 /nfs/dbraw/zinc/19/21/42/195192142.db2.gz VWAUZPFSQBPMKT-SFTDATJTSA-N 0 3 470.957 2.877 40 0 JFABHN C[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 ZINC000005707441 524990367 /nfs/dbraw/zinc/99/03/67/524990367.db2.gz XNTZVXIZBNJULD-DQMJNTIXSA-N 0 3 458.562 2.844 40 0 JFABHN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccccc2)CC1 ZINC000009062519 554880245 /nfs/dbraw/zinc/88/02/45/554880245.db2.gz VFSOXMPBPMANCC-UHFFFAOYSA-N 0 3 473.595 2.567 40 0 JFABHN COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1C(=O)N1CCCCC1 ZINC000010544086 555726008 /nfs/dbraw/zinc/72/60/08/555726008.db2.gz XZQJHWAMDKCWIR-RTBURBONSA-N 0 3 451.633 2.968 40 0 JFABHN CN1CCN(CCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000022829690 555955922 /nfs/dbraw/zinc/95/59/22/555955922.db2.gz JSMZLAUZNDFYKB-UHFFFAOYSA-N 0 3 499.464 2.942 40 0 JFABHN Cn1c2nc(N3CCN(Cc4cccc5ccccc54)CC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000022855259 555962555 /nfs/dbraw/zinc/96/25/55/555962555.db2.gz XJKWCUXGYAWWOC-UHFFFAOYSA-N 0 3 480.572 2.947 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)c(Cl)c2)cc1 ZINC000022933923 555986573 /nfs/dbraw/zinc/98/65/73/555986573.db2.gz XWJYBPSBHHXFPC-UHFFFAOYSA-N 0 3 493.073 2.906 40 0 JFABHN COc1ccc(OC)c([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)c1 ZINC000019367028 556346243 /nfs/dbraw/zinc/34/62/43/556346243.db2.gz LXSCLYNNJHAHHH-NFBKMPQASA-N 0 3 456.591 2.519 40 0 JFABHN Cc1nc2nc3ccn(CCCN4CCN(C)CC4)c(=O)c3c(-c3cccc(Cl)c3)n2n1 ZINC000040398411 569826013 /nfs/dbraw/zinc/82/60/13/569826013.db2.gz ZPSCDGHKLUXXGN-UHFFFAOYSA-N 0 3 451.962 2.706 40 0 JFABHN COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1N1C(=O)CCC1=O ZINC000224852537 569960339 /nfs/dbraw/zinc/96/03/39/569960339.db2.gz MHABYDIPYGLAIO-UHFFFAOYSA-N 0 3 471.579 2.813 40 0 JFABHN Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 ZINC000225904015 570026764 /nfs/dbraw/zinc/02/67/64/570026764.db2.gz CXHRLIBJAYRSPC-IBGZPJMESA-N 0 3 450.004 2.955 40 0 JFABHN C=C1N=C(SCC(=O)OCC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408991900 570094216 /nfs/dbraw/zinc/09/42/16/570094216.db2.gz RKXKOCRIXOIVHI-SFHVURJKSA-N 0 3 452.529 2.846 40 0 JFABHN C=C1N=C(SCC(=O)OCC)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408991896 570094227 /nfs/dbraw/zinc/09/42/27/570094227.db2.gz RKXKOCRIXOIVHI-GOSISDBHSA-N 0 3 452.529 2.846 40 0 JFABHN Cc1nccn1C[C@@]1(O)CN(C)CCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)C1 ZINC000257203404 570109042 /nfs/dbraw/zinc/10/90/42/570109042.db2.gz APVWHGWOBZQWPK-VWLOTQADSA-N 0 3 452.530 2.729 40 0 JFABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccc3c(c1)nc(C)n3C)C2 ZINC000257225933 570115865 /nfs/dbraw/zinc/11/58/65/570115865.db2.gz FILMLFZKAHQRQE-XCRWMPKNSA-N 0 3 474.609 2.704 40 0 JFABHN O=C1CN(CCCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)C(=O)N1 ZINC000257244998 570121543 /nfs/dbraw/zinc/12/15/43/570121543.db2.gz INRQRBPRIXYGFP-UHFFFAOYSA-N 0 3 471.529 2.552 40 0 JFABHN Cc1c(C)n(C[C@@H](O)CN(C)Cc2ccc(OCC(=O)N3CCOCC3)cc2)c2ccccc12 ZINC000257245728 570121681 /nfs/dbraw/zinc/12/16/81/570121681.db2.gz IQVZYMIVIXHWHQ-QHCPKHFHSA-N 0 3 465.594 2.989 40 0 JFABHN O=C(CN1CC[C@@](O)(CN2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2F)s1 ZINC000257247573 570122482 /nfs/dbraw/zinc/12/24/82/570122482.db2.gz IZNXNTHCZOOVBQ-OAQYLSRUSA-N 0 3 468.545 2.979 40 0 JFABHN CN(C[C@@]1(O)CCN(c2ccnc3cccnc32)C1)C(=O)c1ccc(OCCN2CCCC2)cc1 ZINC000257264809 570127926 /nfs/dbraw/zinc/12/79/26/570127926.db2.gz LWBYZPCWVUNBSG-MHZLTWQESA-N 0 3 475.593 2.818 40 0 JFABHN CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@]1(O)CCN(c2ccc(F)cn2)C1 ZINC000257300856 570138597 /nfs/dbraw/zinc/13/85/97/570138597.db2.gz RVYGYQYPNXFMAF-VWLOTQADSA-N 0 3 456.562 2.685 40 0 JFABHN O=C(CN1CC[C@](O)(CN2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2)s1 ZINC000257307223 570140578 /nfs/dbraw/zinc/14/05/78/570140578.db2.gz SXSMJWZBKROTSO-NRFANRHFSA-N 0 3 450.555 2.840 40 0 JFABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1ccccc1Cn1cccn1)C2 ZINC000257312421 570142248 /nfs/dbraw/zinc/14/22/48/570142248.db2.gz UNWKGWHENXHLLE-SLQPCKNISA-N 0 3 457.578 2.955 40 0 JFABHN CN1CCN(CCCNC(=O)c2nc([C@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 ZINC000306128792 570178229 /nfs/dbraw/zinc/17/82/29/570178229.db2.gz HKQTYQRLAXZROF-HSZRJFAPSA-N 0 3 474.609 2.679 40 0 JFABHN CN(C)CCNc1nc(Nc2ccccc2I)cc(-c2ccncc2)n1 ZINC000329022247 570182059 /nfs/dbraw/zinc/18/20/59/570182059.db2.gz OMSBJVUECCEYFS-UHFFFAOYSA-N 0 3 460.323 2.704 40 0 JFABHN Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000016781309 526186583 /nfs/dbraw/zinc/18/65/83/526186583.db2.gz ABTOWCVBKXWDOC-UHFFFAOYSA-N 0 3 471.623 2.932 40 0 JFABHN COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)c(=O)[nH]c2cc1OC ZINC000001222824 553934862 /nfs/dbraw/zinc/93/48/62/553934862.db2.gz NUGQPAPOYADQDD-CYFREDJKSA-N 0 3 493.612 2.906 40 0 JFABHN CCCOc1ccc(N2C(=O)C[C@@H](NC3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 ZINC000015084318 555874356 /nfs/dbraw/zinc/87/43/56/555874356.db2.gz SXXXMRKWGPQHMU-JOCHJYFZSA-N 0 3 471.579 2.550 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(Cl)cc1 ZINC000022537038 555933879 /nfs/dbraw/zinc/93/38/79/555933879.db2.gz NLPUQGOTWIWXIT-SFTDATJTSA-N 0 3 454.958 2.864 40 0 JFABHN Cc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000022934830 555987472 /nfs/dbraw/zinc/98/74/72/555987472.db2.gz HFFIRDYDJDZUDC-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000022934821 555987481 /nfs/dbraw/zinc/98/74/81/555987481.db2.gz QOYOEZVQAJZHQN-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN Cc1ccc(N(Cc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)S(C)(=O)=O)cc1C ZINC000022935004 555987892 /nfs/dbraw/zinc/98/78/92/555987892.db2.gz PPWKMJYKBRFGDM-UHFFFAOYSA-N 0 3 472.655 2.637 40 0 JFABHN COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019220885 556335029 /nfs/dbraw/zinc/33/50/29/556335029.db2.gz MCHLLLLYOAWVMO-HSZRJFAPSA-N 0 3 465.602 2.509 40 0 JFABHN O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000029837975 556358760 /nfs/dbraw/zinc/35/87/60/556358760.db2.gz MJYYPMCQFSNLOK-UHFFFAOYSA-N 0 3 459.587 2.791 40 0 JFABHN O=C(NCCCN1CCc2ccccc2C1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032400191 556435022 /nfs/dbraw/zinc/43/50/22/556435022.db2.gz CTHLHPRGAVZSGE-OAQYLSRUSA-N 0 3 459.587 2.791 40 0 JFABHN CC(=O)N1CCC(N2CCC(O)(c3csc(CN4CCc5ccccc5C4)n3)CC2)CC1 ZINC000225425105 560043098 /nfs/dbraw/zinc/04/30/98/560043098.db2.gz NZEIJCLXJGXETD-UHFFFAOYSA-N 0 3 454.640 2.996 40 0 biogenic,in-vitro JFABHN COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NCc3ccc(OC)nc3)CN(C)C(=O)C2)cc1 ZINC000096113459 560061304 /nfs/dbraw/zinc/06/13/04/560061304.db2.gz ZUZPNPLHBCGMBW-NHCUHLMSSA-N 0 3 454.571 2.522 40 0 biogenic,in-vitro JFABHN CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(OC(F)(F)F)c2)N1C ZINC000035442521 560079856 /nfs/dbraw/zinc/07/98/56/560079856.db2.gz JWKRHJJVRHWSNZ-DSKINZAPSA-N 0 3 470.536 2.607 40 0 biogenic,in-vitro JFABHN CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OCc3ccccc3)n2)CC1 ZINC000103254947 569834094 /nfs/dbraw/zinc/83/40/94/569834094.db2.gz LBJCUDZMNPAWPX-UHFFFAOYSA-N 0 3 464.595 2.856 40 0 JFABHN Cc1ccc(OCC(=O)NC2NC(c3ccc(S(=O)(=O)N4CCOCC4)cc3)=CS2)cc1C ZINC000103466327 569835314 /nfs/dbraw/zinc/83/53/14/569835314.db2.gz IDGWEMGQRZOSSI-UHFFFAOYSA-N 0 3 488.611 2.601 40 0 JFABHN C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224827237 569959368 /nfs/dbraw/zinc/95/93/68/569959368.db2.gz SLKFFOZQZGAMNW-LJQANCHMSA-N 0 3 487.622 2.915 40 0 JFABHN CCS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc2c(c1)OCO2 ZINC000224828228 569959468 /nfs/dbraw/zinc/95/94/68/569959468.db2.gz NIAUUEMUZQMSGI-UHFFFAOYSA-N 0 3 473.595 2.874 40 0 JFABHN CN(C)CCOc1ccccc1C(=O)N(C)C[C@@]1(O)CCCN(c2ccnc3ccncc32)C1 ZINC000257257246 570125406 /nfs/dbraw/zinc/12/54/06/570125406.db2.gz KOSUZVFMFHWQDX-SANMLTNESA-N 0 3 463.582 2.674 40 0 JFABHN CN(C[C@@]1(O)CCN(c2cccc3nccn32)C1)C(=O)c1cccc(OCCN2CCCC2)c1 ZINC000257280203 570132694 /nfs/dbraw/zinc/13/26/94/570132694.db2.gz OJYDFWDQRMXVEF-SANMLTNESA-N 0 3 463.582 2.522 40 0 JFABHN CN(Cc1ccc(OCCOCCO)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257316787 570143448 /nfs/dbraw/zinc/14/34/48/570143448.db2.gz VGZJXQFHXSKBBB-GOSISDBHSA-N 0 3 467.488 2.936 40 0 JFABHN O[C@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2ccc(OCCn3cccn3)cc2)C1 ZINC000257340230 570150565 /nfs/dbraw/zinc/15/05/65/570150565.db2.gz ZFDNVPGVYFVORX-MHZLTWQESA-N 0 3 461.610 2.721 40 0 JFABHN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCc4ccccc4C3)C2)cc1 ZINC000260897527 570162452 /nfs/dbraw/zinc/16/24/52/570162452.db2.gz IXKNVIVGNNFILE-QHCPKHFHSA-N 0 3 455.624 2.960 40 0 JFABHN CN1CCN(CCCNC(=O)c2nc([C@H]3CCCN(C(=O)c4ccccc4)C3)n3ccccc23)CC1 ZINC000306135457 570178386 /nfs/dbraw/zinc/17/83/86/570178386.db2.gz ORHCMLYBPHMIRF-QHCPKHFHSA-N 0 3 488.636 2.721 40 0 JFABHN CN(C)CCNc1nc(Nc2ccc(I)cc2F)cc(-c2ccccn2)n1 ZINC000328967531 570179827 /nfs/dbraw/zinc/17/98/27/570179827.db2.gz CULULBFAVWRHJB-UHFFFAOYSA-N 0 3 478.313 2.843 40 0 JFABHN COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 ZINC000003838701 123284942 /nfs/dbraw/zinc/28/49/42/123284942.db2.gz VKIUGXHPSPSGGL-KWOQKUFVSA-N 0 3 461.566 2.893 40 0 biogenic,in-vitro JFABHN O=C(N[C@@H]1CN(C(=O)NCc2ccccc2)CCC[C@H]1O)c1ccc(OCCN2CCCC2)cc1 ZINC000015672127 291489874 /nfs/dbraw/zinc/48/98/74/291489874.db2.gz JLVBWSPKNZYHEV-JWQCQUIFSA-N 0 3 480.609 2.626 40 0 biogenic,in-vitro JFABHN CCN(CC)CCN(CC(=O)N(C)Cc1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000016678206 520642064 /nfs/dbraw/zinc/64/20/64/520642064.db2.gz NPUWTVUPIVTWAS-UHFFFAOYSA-N 0 3 474.627 2.501 40 0 JFABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NC[C@H]3CCCO3)cc2c1 ZINC000006196627 521284269 /nfs/dbraw/zinc/28/42/69/521284269.db2.gz FVXIAYNOOUMPMD-OAQYLSRUSA-N 0 3 458.628 2.878 40 0 JFABHN CN1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 ZINC000044838834 523898266 /nfs/dbraw/zinc/89/82/66/523898266.db2.gz GNYGSXPFEJWVDR-UHFFFAOYSA-N 0 3 450.992 2.508 40 0 JFABHN CN1CCN([C@H]2[C@@H](CN(Cc3ccc(Cl)cc3)Cc3cccc(Cl)c3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020464695 523921433 /nfs/dbraw/zinc/92/14/33/523921433.db2.gz SSJZUVYFPYSYQA-WSOYEBOPSA-N 0 3 494.463 2.732 40 0 biogenic,in-vitro JFABHN OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O ZINC000020465483 527600833 /nfs/dbraw/zinc/60/08/33/527600833.db2.gz XTMSCOKPLFPWQV-WZYRSQIMSA-N 0 3 499.961 2.760 40 0 biogenic,in-vitro JFABHN COc1ccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009062723 554880478 /nfs/dbraw/zinc/88/04/78/554880478.db2.gz PFUVAMFEVFUUIX-UHFFFAOYSA-N 0 3 491.585 2.706 40 0 JFABHN CCc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022829510 555955842 /nfs/dbraw/zinc/95/58/42/555955842.db2.gz DIUJPZNWLJAKDD-UHFFFAOYSA-N 0 3 472.655 2.506 40 0 JFABHN COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)c(OC)c1 ZINC000022929002 555980902 /nfs/dbraw/zinc/98/09/02/555980902.db2.gz KTWILKWYLMIZCO-NFBKMPQASA-N 0 3 456.591 2.519 40 0 JFABHN O=C(NCCN1CCCCC1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 ZINC000026113847 556244861 /nfs/dbraw/zinc/24/48/61/556244861.db2.gz ZAQODTWNGFGVLM-OAQYLSRUSA-N 0 3 463.987 2.898 40 0 JFABHN Nc1nc([C@H]2CCNC(=O)c3[nH]c(Br)c(Br)c32)c(Br)[nH]1 ZINC000039166404 569809216 /nfs/dbraw/zinc/80/92/16/569809216.db2.gz NEISLVFGGLIVRA-VKHMYHEASA-N 0 3 467.947 2.873 40 0 in-vitro JFABHN Cc1nc2nc3ccn(CCCN4CCN(C)CC4)c(=O)c3c(-c3ccccc3Cl)n2n1 ZINC000040398410 569825977 /nfs/dbraw/zinc/82/59/77/569825977.db2.gz KFHRWBPMCKHGFG-UHFFFAOYSA-N 0 3 451.962 2.706 40 0 JFABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218169237 569882943 /nfs/dbraw/zinc/88/29/43/569882943.db2.gz KDLJEIGSIQCGMX-MIZPHKNDSA-N 0 3 460.552 2.886 40 0 JFABHN O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccccc2)CC1 ZINC000224325822 569940672 /nfs/dbraw/zinc/94/06/72/569940672.db2.gz FBCLWWAGFOXSIS-UHFFFAOYSA-N 0 3 471.623 2.878 40 0 JFABHN COc1ccc(OC)c(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 ZINC000224814512 569958832 /nfs/dbraw/zinc/95/88/32/569958832.db2.gz CCAKWFQZQIVZED-UHFFFAOYSA-N 0 3 475.611 2.772 40 0 JFABHN COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCOCC1 ZINC000224824899 569959315 /nfs/dbraw/zinc/95/93/15/569959315.db2.gz HEIAPWPNVXQPOO-UHFFFAOYSA-N 0 3 487.622 2.632 40 0 JFABHN Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000224842599 569959935 /nfs/dbraw/zinc/95/99/35/569959935.db2.gz SSZITMJSTJUQIC-UHFFFAOYSA-N 0 3 484.666 2.847 40 0 JFABHN COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CN2CCCCC2)cc1OC ZINC000224853394 569960362 /nfs/dbraw/zinc/96/03/62/569960362.db2.gz WVPDUOVPWPCSNJ-UHFFFAOYSA-N 0 3 475.611 2.627 40 0 JFABHN CN1CCC(N2Cc3ccccc3OC/C=C\[C@H]3CN(CC[C@H]3CC(=O)NC3CC3)C(=O)C2)CC1 ZINC000253405384 570097056 /nfs/dbraw/zinc/09/70/56/570097056.db2.gz SEXSTLNPIWAKOH-CJNRHSBSSA-N 0 3 480.653 2.665 40 0 JFABHN CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(Cc4ccccc4)CCN(C)CC3)CC2)n1 ZINC000257211708 570111588 /nfs/dbraw/zinc/11/15/88/570111588.db2.gz CAANPUUJKPRHFO-UHFFFAOYSA-N 0 3 463.626 2.979 40 0 JFABHN CN(C)CCOc1ccc(C(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc43)C2)cc1 ZINC000257224579 570115369 /nfs/dbraw/zinc/11/53/69/570115369.db2.gz FCJOVTFUYNPLQR-SANMLTNESA-N 0 3 463.582 2.674 40 0 JFABHN CN1CCC(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 ZINC000257239643 570120076 /nfs/dbraw/zinc/12/00/76/570120076.db2.gz HQFPOGNMMQFLRR-UGKGYDQZSA-N 0 3 464.006 2.527 40 0 JFABHN O=C(CN1CCCC1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 ZINC000257247731 570122501 /nfs/dbraw/zinc/12/25/01/570122501.db2.gz JAFDUOFFHZOMSE-UHFFFAOYSA-N 0 3 464.006 2.672 40 0 JFABHN C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)NCCc3nc4ccccc4[nH]3)[C@H]1CCCC(=O)N2 ZINC000257265599 570128119 /nfs/dbraw/zinc/12/81/19/570128119.db2.gz LZIZEEDEYAPTTC-CGHRXAFASA-N 0 3 459.594 2.966 40 0 JFABHN COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1cncnc1 ZINC000257265857 570128193 /nfs/dbraw/zinc/12/81/93/570128193.db2.gz MAQOXGHAJNMQEJ-TXTKFYIRSA-N 0 3 451.571 2.651 40 0 JFABHN O=C(c1nc(-c2ccnn2-c2ccccc2)n2ccncc12)N1CCN(c2ccncc2)CC1 ZINC000306123645 570178041 /nfs/dbraw/zinc/17/80/41/570178041.db2.gz ASXQEIWKJZYCKR-UHFFFAOYSA-N 0 3 450.506 2.939 40 0 JFABHN CN(C)CCNc1nc(Nc2ccccc2I)cc(C(F)(F)F)n1 ZINC000329060306 570183316 /nfs/dbraw/zinc/18/33/16/570183316.db2.gz WLGAVLQJCOKGAJ-UHFFFAOYSA-N 0 3 451.234 2.661 40 0 JFABHN COc1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccccc3OC)nn2)cc1 ZINC000012601890 195047113 /nfs/dbraw/zinc/04/71/13/195047113.db2.gz ZZWPJAHLSOTZFL-WPYKKVEZSA-N 0 3 461.566 2.989 40 0 biogenic,in-vitro JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(Cl)cc1 ZINC000020637073 195191684 /nfs/dbraw/zinc/19/16/84/195191684.db2.gz RACYRPGIENXBMK-FGZHOGPDSA-N 0 3 498.967 2.593 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(C)cc1 ZINC000020674537 195199421 /nfs/dbraw/zinc/19/94/21/195199421.db2.gz QLIABDGPLYWBSH-FGZHOGPDSA-N 0 3 450.539 2.532 40 0 JFABHN CC(=O)N1CCc2cc([C@H](O)CN3[C@@H]4CC[C@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 ZINC000057774474 195360140 /nfs/dbraw/zinc/36/01/40/195360140.db2.gz PYGZACYHCWQSAK-WTIKXFBWSA-N 0 3 450.535 2.872 40 0 JFABHN CC(=O)N1CCc2cc([C@@H](O)CN3[C@@H]4CC[C@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 ZINC000057774479 195360372 /nfs/dbraw/zinc/36/03/72/195360372.db2.gz PYGZACYHCWQSAK-KRTKHCGQSA-N 0 3 450.535 2.872 40 0 JFABHN COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006135740 522284708 /nfs/dbraw/zinc/28/47/08/522284708.db2.gz CAULZZQHLARBFJ-UHFFFAOYSA-N 0 3 482.562 2.804 40 0 JFABHN COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)CC1 ZINC000008635627 524558341 /nfs/dbraw/zinc/55/83/41/524558341.db2.gz LSBCMCFCLIEAFZ-PCCBWWKXSA-N 0 3 490.695 2.568 40 0 biogenic,in-vitro JFABHN O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1 ZINC000020503900 527227997 /nfs/dbraw/zinc/22/79/97/527227997.db2.gz BBRXITMNROUUBD-JAXLGGSGSA-N 0 3 490.073 2.546 40 0 biogenic,in-vitro JFABHN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@H]4C3)cc2c1 ZINC000000930091 553867573 /nfs/dbraw/zinc/86/75/73/553867573.db2.gz NGGZVTMQNDYRRX-URXFXBBRSA-N 0 3 455.566 2.741 40 0 JFABHN COc1cccc2c1cc1c(=O)n(CC(=O)NCCCN3CCc4ccccc4C3)nc(C)n12 ZINC000009971723 555570228 /nfs/dbraw/zinc/57/02/28/555570228.db2.gz GOUGTXGDFYIOAP-UHFFFAOYSA-N 0 3 459.550 2.531 40 0 JFABHN COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019973141 555575326 /nfs/dbraw/zinc/57/53/26/555575326.db2.gz FKRYJFWETOASBZ-DEOSSOPVSA-N 0 3 479.629 2.818 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000022707122 555943689 /nfs/dbraw/zinc/94/36/89/555943689.db2.gz OQNDVMAPWQDFQC-LEWJYISDSA-N 0 3 470.957 2.877 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(Cl)cc2)cc1 ZINC000022829521 555955808 /nfs/dbraw/zinc/95/58/08/555955808.db2.gz UAVGALGMOHZFLZ-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN COc1cc([C@@H](c2nnnn2Cc2ccco2)N2CCN(C3CCCC3)CC2)cc(OC)c1OC ZINC000022929603 555981993 /nfs/dbraw/zinc/98/19/93/555981993.db2.gz MKMKUXAPCGTYNK-QHCPKHFHSA-N 0 3 482.585 2.990 40 0 JFABHN CN(Cc1ccccc1)C(=O)[C@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O ZINC000030878604 556386167 /nfs/dbraw/zinc/38/61/67/556386167.db2.gz UGUXZMOUYOXRIW-GSDHBNRESA-N 0 3 451.611 2.761 40 0 biogenic,in-vitro JFABHN CN(Cc1cccnc1)C(=O)[C@@H]1CCC[C@@H](NCc2cccc3c2OCO3)CN(C)C(=O)C1 ZINC000096113472 560061235 /nfs/dbraw/zinc/06/12/35/560061235.db2.gz JXONKHOTOQJMAF-TZIWHRDSSA-N 0 3 452.555 2.576 40 0 biogenic,in-vitro JFABHN CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 ZINC000084725109 569709586 /nfs/dbraw/zinc/70/95/86/569709586.db2.gz WZRFLSDVFPIXOV-OZOXKJRCSA-N 0 3 498.653 2.808 40 0 JFABHN COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000223680411 569919845 /nfs/dbraw/zinc/91/98/45/569919845.db2.gz CVCLAIOBAYJVNZ-UHFFFAOYSA-N 0 3 475.611 2.990 40 0 JFABHN Cc1ccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 ZINC000224247286 569938020 /nfs/dbraw/zinc/93/80/20/569938020.db2.gz USHABKSUPMBTJS-UHFFFAOYSA-N 0 3 459.612 2.653 40 0 JFABHN Cc1cccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)CC2)c1 ZINC000224247203 569938048 /nfs/dbraw/zinc/93/80/48/569938048.db2.gz BCEBXVDLSOSTTQ-UHFFFAOYSA-N 0 3 459.612 2.653 40 0 JFABHN C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000224827195 569959407 /nfs/dbraw/zinc/95/94/07/569959407.db2.gz SLKFFOZQZGAMNW-IBGZPJMESA-N 0 3 487.622 2.915 40 0 JFABHN Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccccc1CN1CCCCC1)CN2S(C)(=O)=O ZINC000224838215 569959783 /nfs/dbraw/zinc/95/97/83/569959783.db2.gz SATGZZDULYAAMY-QHCPKHFHSA-N 0 3 457.596 2.824 40 0 JFABHN CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3CN3CCCCC3)cc2)CC1 ZINC000224842263 569959917 /nfs/dbraw/zinc/95/99/17/569959917.db2.gz KTJZRAQSKBCKQI-UHFFFAOYSA-N 0 3 484.666 2.680 40 0 JFABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242543520 570053841 /nfs/dbraw/zinc/05/38/41/570053841.db2.gz KDLJEIGSIQCGMX-MZKRTTBSSA-N 0 3 460.552 2.886 40 0 JFABHN CN(C)CCOc1ccc(C(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc43)C2)cc1 ZINC000257224578 570115397 /nfs/dbraw/zinc/11/53/97/570115397.db2.gz FCJOVTFUYNPLQR-AREMUKBSSA-N 0 3 463.582 2.674 40 0 JFABHN C[NH+](C)CCC1CCN(C(=O)c2c([O-])ccc3c2O[C@@H]2C[C@H]4C[C@H](C4(C)C)[C@]2(O)[C@H]3O)CC1 ZINC000257230623 570117241 /nfs/dbraw/zinc/11/72/41/570117241.db2.gz GDDAUNYGKMBQJP-OCMFATBGSA-N 0 3 458.599 2.788 40 0 JFABHN CN(C[C@@]1(O)CCN(c2cccc3nccn32)C1)C(=O)c1ccc(OCCN2CCCCC2)cc1 ZINC000257264460 570127768 /nfs/dbraw/zinc/12/77/68/570127768.db2.gz LUMKRMWSJDVMPG-MHZLTWQESA-N 0 3 477.609 2.912 40 0 JFABHN Cc1cc(C(=O)N2CCOC[C@@H](Cc3cccc4n[nH]cc43)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257280848 570132999 /nfs/dbraw/zinc/13/29/99/570132999.db2.gz OMQWQPIRFRGCQK-IBGZPJMESA-N 0 3 462.598 2.976 40 0 JFABHN COc1ccc(C2(C(=O)N3CC[C@@](O)(CN(C)Cc4ccc(F)cc4)C3)CCOCC2)cc1 ZINC000257281386 570133187 /nfs/dbraw/zinc/13/31/87/570133187.db2.gz OOYJQVRFHHAMQM-RUZDIDTESA-N 0 3 456.558 2.978 40 0 JFABHN Cc1nn(C)c(C)c1NC(=O)CN1CCN(Cc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1 ZINC000257287403 570134893 /nfs/dbraw/zinc/13/48/93/570134893.db2.gz PPVAOZLYYVWLHR-HSZRJFAPSA-N 0 3 490.656 2.508 40 0 JFABHN CNC(=O)c1cccc([C@H]2CN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)CCN2C)c1 ZINC000257311008 570141752 /nfs/dbraw/zinc/14/17/52/570141752.db2.gz UHNVFIQYQMJVKP-XMMPIXPASA-N 0 3 466.601 2.955 40 0 JFABHN O=C(COc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1)N1CCOCC1 ZINC000257313718 570142565 /nfs/dbraw/zinc/14/25/65/570142565.db2.gz UTULLFUEGVUYNQ-AREMUKBSSA-N 0 3 472.557 2.859 40 0 JFABHN Cc1nccn1Cc1cccc(C(=O)N2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)c1 ZINC000257317592 570143833 /nfs/dbraw/zinc/14/38/33/570143833.db2.gz VKKPXIIRWVLYOR-MHZLTWQESA-N 0 3 459.594 2.639 40 0 JFABHN O[C@@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2ccc(OCCn3cccn3)cc2)C1 ZINC000257340229 570150421 /nfs/dbraw/zinc/15/04/21/570150421.db2.gz ZFDNVPGVYFVORX-HHHXNRCGSA-N 0 3 461.610 2.721 40 0 JFABHN CNC(=O)[C@H]1CN(C(=O)C2(Cc3ccccc3F)CCN(C)CC2)CCN1Cc1ccccc1 ZINC000257343632 570151458 /nfs/dbraw/zinc/15/14/58/570151458.db2.gz ZTULELWSZDXCJN-XMMPIXPASA-N 0 3 466.601 2.539 40 0 JFABHN CN1CCN(CCCNC(=O)c2nc(-c3ccn(Cc4cccnc4)c3)n3ccccc23)CC1 ZINC000306124130 570177999 /nfs/dbraw/zinc/17/79/99/570177999.db2.gz BGWLGMFHKJFDNM-UHFFFAOYSA-N 0 3 457.582 2.613 40 0 JFABHN CC(C)Oc1ccc(CN2CCC3(Cn4c(nn(-c5ccccc5)c(=O)c4=O)N3C)CC2)cc1 ZINC000306126372 570178114 /nfs/dbraw/zinc/17/81/14/570178114.db2.gz DTQRENSSSOVMKH-UHFFFAOYSA-N 0 3 461.566 2.666 40 0 JFABHN O=C(N[C@@H]1CN(C(=O)Nc2ccccc2)CCC[C@H]1O)c1ccc(OCCN2CCCC2)cc1 ZINC000015672132 291489885 /nfs/dbraw/zinc/48/98/85/291489885.db2.gz ANUAKUVUEVOTOV-DNQXCXABSA-N 0 3 466.582 2.948 40 0 biogenic,in-vitro JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801741 195227083 /nfs/dbraw/zinc/22/70/83/195227083.db2.gz ADNOSCDUMCWCOZ-SFTDATJTSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801636 195227138 /nfs/dbraw/zinc/22/71/38/195227138.db2.gz ZXGNTUJHCMVOBF-VXKWHMMOSA-N 0 3 498.967 2.593 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1cccc(C)c1 ZINC000020801514 195227162 /nfs/dbraw/zinc/22/71/62/195227162.db2.gz VNZYXPQXYKZOCE-YADHBBJMSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801735 195227277 /nfs/dbraw/zinc/22/72/77/195227277.db2.gz ADNOSCDUMCWCOZ-LEWJYISDSA-N 0 3 470.957 2.877 40 0 JFABHN Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCN([C@@H](C)c3ccccc3)C2)C1 ZINC000058218806 195374011 /nfs/dbraw/zinc/37/40/11/195374011.db2.gz IMGRHYGUGBKSGT-IOMROCGXSA-N 0 3 460.600 2.644 40 0 JFABHN COC(=O)[C@H]1[C@H]2C(Cl)=C[C@@]3([C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@]2(C)O6)[C@H]1C(=O)OC ZINC000096316393 130059186 /nfs/dbraw/zinc/05/91/86/130059186.db2.gz XZOGQYPZQYHJLG-GXFGQNLFSA-N 0 3 473.953 2.675 40 0 biogenic,in-vitro JFABHN Cc1cc(C)cc(OCC(=O)NC2NC(c3ccc(S(=O)(=O)N4CCOCC4)cc3)=CS2)c1 ZINC000103466324 130637949 /nfs/dbraw/zinc/63/79/49/130637949.db2.gz SNFREKZGPJFGSN-UHFFFAOYSA-N 0 3 488.611 2.601 40 0 JFABHN CCN1CCC(C(=O)NC2CCCC2)(N(C(=O)CCC(=O)Nc2cc(C)on2)C2CC2)CC1 ZINC000013471075 555402437 /nfs/dbraw/zinc/40/24/37/555402437.db2.gz RFJQLKCCYGHUFY-UHFFFAOYSA-N 0 3 459.591 2.606 40 0 JFABHN Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C(C)(C)C)CCN(C)CC3)cc2c1 ZINC000013510445 555482297 /nfs/dbraw/zinc/48/22/97/555482297.db2.gz OKRGISANLATWGS-UHFFFAOYSA-N 0 3 481.645 2.692 40 0 JFABHN COCCn1nnnc1C1(N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)CCN(C)CC1 ZINC000013510449 555482560 /nfs/dbraw/zinc/48/25/60/555482560.db2.gz GVCPMTXCHFLUKH-UHFFFAOYSA-N 0 3 491.596 2.686 40 0 JFABHN CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@@H]4C3)cc2c1 ZINC000020082387 555630999 /nfs/dbraw/zinc/63/09/99/555630999.db2.gz VTVZYZKXLPNBMT-RDGATRHJSA-N 0 3 469.593 2.995 40 0 JFABHN CN1CCN(CCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000022829483 555955375 /nfs/dbraw/zinc/95/53/75/555955375.db2.gz ZQIFLFNQVOHZFP-UHFFFAOYSA-N 0 3 499.464 2.942 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2Cl)cc1 ZINC000022935081 555987694 /nfs/dbraw/zinc/98/76/94/555987694.db2.gz IUMCSSAESBXQTE-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN CSc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)cc2)cc1 ZINC000022934947 555987983 /nfs/dbraw/zinc/98/79/83/555987983.db2.gz AYHRVJNWOHCCLG-UHFFFAOYSA-N 0 3 490.695 2.666 40 0 JFABHN COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)cc2c1 ZINC000019563384 556354158 /nfs/dbraw/zinc/35/41/58/556354158.db2.gz SHVMWJFIWXFMQV-AUSIDOKSSA-N 0 3 463.586 2.898 40 0 JFABHN CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]2C(C)C)cc1 ZINC000030880263 556386449 /nfs/dbraw/zinc/38/64/49/556386449.db2.gz VHQKHOSAVBDUEO-HFMPRLQTSA-N 0 3 492.686 2.846 40 0 biogenic,in-vitro JFABHN COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1 ZINC000040406065 563140168 /nfs/dbraw/zinc/14/01/68/563140168.db2.gz MOFIOVCNCFPDJY-LBPRGKRZSA-N 0 3 481.500 2.855 40 0 JFABHN COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 ZINC000008298998 565093403 /nfs/dbraw/zinc/09/34/03/565093403.db2.gz CBZGBAXJLMNPOD-DFCKQENNSA-N 0 3 488.636 2.946 40 0 biogenic,in-vitro JFABHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000033734558 569632689 /nfs/dbraw/zinc/63/26/89/569632689.db2.gz XWCIQMFTPBSYFN-FRSOLWMCSA-N 0 3 481.618 2.864 40 0 JFABHN CN(C)[C@H]1CCN(C(=O)c2ncn3c2nccc3C2CCN(C(=O)c3ccsc3)CC2)C1 ZINC000096155727 569736668 /nfs/dbraw/zinc/73/66/68/569736668.db2.gz IFODOHGROOKUIM-SFHVURJKSA-N 0 3 452.584 2.587 40 0 JFABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218169116 569882918 /nfs/dbraw/zinc/88/29/18/569882918.db2.gz KDLJEIGSIQCGMX-TXTKFYIRSA-N 0 3 460.552 2.886 40 0 JFABHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1CCCN1CCOCC1 ZINC000223262796 569905315 /nfs/dbraw/zinc/90/53/15/569905315.db2.gz SLODPFVERBVVNH-BJKOFHAPSA-N 0 3 470.687 2.756 40 0 JFABHN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCc4ccccc4C3)C2)cc1 ZINC000225526974 570002670 /nfs/dbraw/zinc/00/26/70/570002670.db2.gz IXKNVIVGNNFILE-HSZRJFAPSA-N 0 3 455.624 2.960 40 0 JFABHN CCCN1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCCN2CCCC2)C(=O)C1 ZINC000253396450 570096086 /nfs/dbraw/zinc/09/60/86/570096086.db2.gz DUZKNLPFOFTZBN-JZODFCAHSA-N 0 3 482.669 2.914 40 0 JFABHN CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)CN3CCCC3)CC2)CC1 ZINC000257216477 570113080 /nfs/dbraw/zinc/11/30/80/570113080.db2.gz CUQSVEDGPXDDSS-UHFFFAOYSA-N 0 3 477.049 2.588 40 0 JFABHN CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCn2cncn2)CC1 ZINC000257236994 570119212 /nfs/dbraw/zinc/11/92/12/570119212.db2.gz HETQLZLJFDRHRZ-HTDNTCHWSA-N 0 3 473.593 2.631 40 0 JFABHN CN(C)CCOc1ccccc1C(=O)N(C)C[C@]1(O)CCCN(c2ccnc3ccncc32)C1 ZINC000257257245 570125445 /nfs/dbraw/zinc/12/54/45/570125445.db2.gz KOSUZVFMFHWQDX-AREMUKBSSA-N 0 3 463.582 2.674 40 0 JFABHN CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1 ZINC000257266673 570128628 /nfs/dbraw/zinc/12/86/28/570128628.db2.gz MDZWGVSGXOYFLG-VWLOTQADSA-N 0 3 452.603 2.608 40 0 JFABHN CC(=O)Nc1cc(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)N(C)C[C@]3(NC(C)=O)C2)ccc1C ZINC000257269424 570129445 /nfs/dbraw/zinc/12/94/45/570129445.db2.gz MPXFKEGEMIPTER-MVNQZMKCSA-N 0 3 477.609 2.775 40 0 JFABHN C[N@H+]1[C@@H]2CCCC[C@@H]3N(C(=O)CNC(=O)c4cncc([O-])c4)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257271804 570130209 /nfs/dbraw/zinc/13/02/09/570130209.db2.gz MZWCBTHNBULWSN-RTCYWULBSA-N 0 3 462.594 2.992 40 0 JFABHN C[N@@H+]1[C@@H]2CCCC[C@@H]3N(C(=O)CNC(=O)c4cncc([O-])c4)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257271804 570130210 /nfs/dbraw/zinc/13/02/10/570130210.db2.gz MZWCBTHNBULWSN-RTCYWULBSA-N 0 3 462.594 2.992 40 0 JFABHN NC(=O)c1cnn2c1nccc2[C@@H]1CCCCN1C(=O)c1cccc(OCCN2CCCC2)c1 ZINC000257274426 570130925 /nfs/dbraw/zinc/13/09/25/570130925.db2.gz NLAOSQUSAAUETG-NRFANRHFSA-N 0 3 462.554 2.670 40 0 JFABHN Cn1ccnc1COc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307116 570140573 /nfs/dbraw/zinc/14/05/73/570140573.db2.gz SXHGVMDVVPZUDJ-HHHXNRCGSA-N 0 3 461.610 2.758 40 0 JFABHN Cn1ccnc1COc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307117 570140585 /nfs/dbraw/zinc/14/05/85/570140585.db2.gz SXHGVMDVVPZUDJ-MHZLTWQESA-N 0 3 461.610 2.758 40 0 JFABHN CN1CCN(CCCNC(=O)c2nc([C@@H]3CCCN(C(=O)c4ccccc4)C3)n3ccccc23)CC1 ZINC000306135456 570178348 /nfs/dbraw/zinc/17/83/48/570178348.db2.gz ORHCMLYBPHMIRF-HSZRJFAPSA-N 0 3 488.636 2.721 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000020636950 195191828 /nfs/dbraw/zinc/19/18/28/195191828.db2.gz DIWVLPSUNRJOQI-LEWJYISDSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(Cl)cc1 ZINC000020637080 195192002 /nfs/dbraw/zinc/19/20/02/195192002.db2.gz RACYRPGIENXBMK-YADHBBJMSA-N 0 3 498.967 2.593 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801723 195227067 /nfs/dbraw/zinc/22/70/67/195227067.db2.gz NYKRTIRQGUPYBL-LEWJYISDSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801622 195227231 /nfs/dbraw/zinc/22/72/31/195227231.db2.gz YSIUJLDNRJIBJY-RTWAWAEBSA-N 0 3 454.958 2.864 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801633 195227240 /nfs/dbraw/zinc/22/72/40/195227240.db2.gz ZXGNTUJHCMVOBF-YADHBBJMSA-N 0 3 498.967 2.593 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801721 195227260 /nfs/dbraw/zinc/22/72/60/195227260.db2.gz NYKRTIRQGUPYBL-NHCUHLMSSA-N 0 3 470.957 2.877 40 0 JFABHN CCc1nn(CC(=O)NCCCN2CCc3ccccc3C2)c(=O)c2cc3c(cccc3OC)n21 ZINC000020862806 195233972 /nfs/dbraw/zinc/23/39/72/195233972.db2.gz BPMOGSRUORMQRD-UHFFFAOYSA-N 0 3 473.577 2.785 40 0 JFABHN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](NCCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 ZINC000021123135 195279567 /nfs/dbraw/zinc/27/95/67/195279567.db2.gz VWWBQQHGUZWZKB-HXUWFJFHSA-N 0 3 483.908 2.859 40 0 JFABHN CC(C)(C)OC(=O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1CCC[C@H]1C(N)=O ZINC000020462807 518797701 /nfs/dbraw/zinc/79/77/01/518797701.db2.gz YESDNQJNAFCNFN-WDSOQIARSA-N 0 3 479.021 2.885 40 0 biogenic,in-vitro JFABHN CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccccc1 ZINC000006198570 521749564 /nfs/dbraw/zinc/74/95/64/521749564.db2.gz XJRAHZJFCHAHJK-UHFFFAOYSA-N 0 3 452.580 2.738 40 0 JFABHN CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000014637262 523728118 /nfs/dbraw/zinc/72/81/18/523728118.db2.gz UVZZDDLIOJPDKX-ZFXPIMNVSA-N 0 3 493.604 2.796 40 0 biogenic,in-vitro JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(Br)cc2)cc1 ZINC000013612285 525506259 /nfs/dbraw/zinc/50/62/59/525506259.db2.gz BNNSAQQBXFTQNS-UHFFFAOYSA-N 0 3 454.390 2.631 40 0 JFABHN CC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(NC(=O)c4ccc(F)cc4)c23)CC1 ZINC000008300411 554565921 /nfs/dbraw/zinc/56/59/21/554565921.db2.gz KGBXPUZQVHVTND-PKOBYXMFSA-N 0 3 452.530 2.670 40 0 biogenic,in-vitro JFABHN COc1cccc2c1cc1c(=O)n(CC(=O)NC3CCN(Cc4ccccc4)CC3)nc(C)n12 ZINC000009971698 555570027 /nfs/dbraw/zinc/57/00/27/555570027.db2.gz BVVQUDRZRKZHIT-UHFFFAOYSA-N 0 3 459.550 2.747 40 0 JFABHN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@@H]4C3)cc2c1 ZINC000020082384 555630888 /nfs/dbraw/zinc/63/08/88/555630888.db2.gz VTVZYZKXLPNBMT-RCZVLFRGSA-N 0 3 469.593 2.995 40 0 JFABHN COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@H](C)C2)cc1C(=O)N1CCCCC1 ZINC000010544084 555726109 /nfs/dbraw/zinc/72/61/09/555726109.db2.gz XZQJHWAMDKCWIR-KDURUIRLSA-N 0 3 451.633 2.968 40 0 JFABHN COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1I ZINC000010544065 555726114 /nfs/dbraw/zinc/72/61/14/555726114.db2.gz YQGVKKZVLZZPGH-KBPBESRZSA-N 0 3 466.385 2.946 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000022707119 555943705 /nfs/dbraw/zinc/94/37/05/555943705.db2.gz OQNDVMAPWQDFQC-NHCUHLMSSA-N 0 3 470.957 2.877 40 0 JFABHN CN(c1ccc(C(=O)NCCCN2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000022934655 555986949 /nfs/dbraw/zinc/98/69/49/555986949.db2.gz NVEBBBJUTSRFGD-UHFFFAOYSA-N 0 3 465.019 2.532 40 0 JFABHN CCOc1ccc(CC2(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)OC(C)(C)OC2=O)cc1 ZINC000015970164 556095979 /nfs/dbraw/zinc/09/59/79/556095979.db2.gz HJBLCSRMJUOKDC-UXHICEINSA-N 0 3 480.561 2.731 40 0 JFABHN COC(=O)[C@@]1(c2ccccc2)OP2(N(C)C)(O[C@@]1(C(=O)OC)c1ccccc1)N(C)CCN2C ZINC000016940019 556180935 /nfs/dbraw/zinc/18/09/35/556180935.db2.gz XRWPCEQHIHABIW-DNQXCXABSA-N 0 3 489.509 2.737 40 0 JFABHN COc1ccc(OC)c([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)c1 ZINC000019367033 556346301 /nfs/dbraw/zinc/34/63/01/556346301.db2.gz LXSCLYNNJHAHHH-REWPJTCUSA-N 0 3 456.591 2.519 40 0 JFABHN CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1CCc2ccccc2C1 ZINC000224801006 569958153 /nfs/dbraw/zinc/95/81/53/569958153.db2.gz ASKPCXOAJPBFAJ-HSZRJFAPSA-N 0 3 459.612 2.804 40 0 JFABHN C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000225467105 569998013 /nfs/dbraw/zinc/99/80/13/569998013.db2.gz PQNFHRRNQXXBHA-QGZVFWFLSA-N 0 3 461.584 2.961 40 0 JFABHN Cn1c2ccc(NC(=O)CN3CCN(C)C[C@@H](Cc4cccc5cccnc54)C3)cc2oc1=O ZINC000257200161 570107702 /nfs/dbraw/zinc/10/77/02/570107702.db2.gz ACFRVLLTFOKXCP-GOSISDBHSA-N 0 3 459.550 2.725 40 0 JFABHN COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@@H]2[C@@H](Cc3ccnc(C)n3)CC[C@@H]2C1 ZINC000257260428 570126606 /nfs/dbraw/zinc/12/66/06/570126606.db2.gz LCUJUSSKDKLUMT-DNVFCKCGSA-N 0 3 451.571 2.569 40 0 JFABHN CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1 ZINC000257266672 570128483 /nfs/dbraw/zinc/12/84/83/570128483.db2.gz MDZWGVSGXOYFLG-RUZDIDTESA-N 0 3 452.603 2.608 40 0 JFABHN CC(=O)N[C@]12CN(C(=O)C(C)(C)NC(=O)c3ccccc3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257274030 570130776 /nfs/dbraw/zinc/13/07/76/570130776.db2.gz NJGCBCJCFIAOFS-AZSVPQILSA-N 0 3 462.594 2.605 40 0 JFABHN CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@]1(O)CCN(c2ccc(F)cn2)C1 ZINC000257300855 570138675 /nfs/dbraw/zinc/13/86/75/570138675.db2.gz RVYGYQYPNXFMAF-RUZDIDTESA-N 0 3 456.562 2.685 40 0 JFABHN O=C(COc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1)N1CCOCC1 ZINC000257313719 570142547 /nfs/dbraw/zinc/14/25/47/570142547.db2.gz UTULLFUEGVUYNQ-SANMLTNESA-N 0 3 472.557 2.859 40 0 JFABHN C[C@H](C(=O)NCCCN1CCc2ccccc2C1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000260760853 570156941 /nfs/dbraw/zinc/15/69/41/570156941.db2.gz BNRYRIVNVSLRSN-MRXNPFEDSA-N 0 3 451.539 2.684 40 0 JFABHN Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)O2 ZINC000260899700 570162683 /nfs/dbraw/zinc/16/26/83/570162683.db2.gz PPQRPHDXFUJEDM-HSZRJFAPSA-N 0 3 457.596 2.824 40 0 JFABHN O=c1[n-][nH]c(=O)c2ccc(-n3nc(C=Cc4ccccc4)n[n+]3-c3cc4cccsc-4n3)cc12 ZINC000299888676 570177905 /nfs/dbraw/zinc/17/79/05/570177905.db2.gz SWSYSPOJUDSOQI-FLIBITNWSA-O 0 3 466.506 2.806 40 0 JFABHN O=c1[n-][nH]c(=O)c2cc(-n3nc(C=Cc4ccccc4)n[n+]3-c3cc4cccsc-4n3)ccc12 ZINC000299888676 570177907 /nfs/dbraw/zinc/17/79/07/570177907.db2.gz SWSYSPOJUDSOQI-FLIBITNWSA-O 0 3 466.506 2.806 40 0 JFABHN CC(=O)N(C)c1ncc(-c2nc(C(=O)N3CCN(c4ccncc4)CC3)c3ccccn32)s1 ZINC000306130737 570178184 /nfs/dbraw/zinc/17/81/84/570178184.db2.gz JOFOIAAKRKAKSC-UHFFFAOYSA-N 0 3 461.551 2.798 40 0 JFABHN COc1cccc(NC(=O)N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)c1 ZINC000015672136 291487161 /nfs/dbraw/zinc/48/71/61/291487161.db2.gz SCJGNOXJGFMQIQ-JWQCQUIFSA-N 0 3 496.608 2.957 40 0 biogenic,in-vitro JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000020636954 195191808 /nfs/dbraw/zinc/19/18/08/195191808.db2.gz DIWVLPSUNRJOQI-RTWAWAEBSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1cccc(C)c1 ZINC000020801497 195227263 /nfs/dbraw/zinc/22/72/63/195227263.db2.gz QOHXVTJRSRTMHP-FCHUYYIVSA-N 0 3 450.539 2.532 40 0 JFABHN COc1ccc(CN2CCC3(CC2)O[C@@H](C(=O)N(C)Cc2ccccn2)Cn2ccnc23)cc1 ZINC000096263269 130003359 /nfs/dbraw/zinc/00/33/59/130003359.db2.gz OFRCLNZKHVWCMK-HSZRJFAPSA-N 0 3 461.566 2.835 40 0 JFABHN CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)NC(C)(C)C ZINC000016688343 520712530 /nfs/dbraw/zinc/71/25/30/520712530.db2.gz WSIXRZAOPFDGOJ-UHFFFAOYSA-N 0 3 486.451 2.953 40 0 JFABHN CN(C)CCN(C)[C@H]1[C@@H](CN(Cc2ccc(Cl)cc2)Cc2cccc(Cl)c2)O[C@@H](CO)[C@H]1O ZINC000020464687 521748222 /nfs/dbraw/zinc/74/82/22/521748222.db2.gz DUUWROKLMMKPGJ-WSOYEBOPSA-N 0 3 496.479 2.978 40 0 biogenic,in-vitro JFABHN CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCc1ccccc1 ZINC000006198575 521749113 /nfs/dbraw/zinc/74/91/13/521749113.db2.gz ASPAGNCXRFVEGF-UHFFFAOYSA-N 0 3 452.580 2.738 40 0 JFABHN CCn1c(SCCN2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000923728 553858523 /nfs/dbraw/zinc/85/85/23/553858523.db2.gz LLKZWAFUOXRWLV-UHFFFAOYSA-N 0 3 465.645 2.564 40 0 JFABHN CN(Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccccc2)nn1)Cc1ccccc1 ZINC000008297706 554565091 /nfs/dbraw/zinc/56/50/91/554565091.db2.gz CORYEROGAGVTKZ-DMDYGQEQSA-N 0 3 458.610 2.937 40 0 biogenic,in-vitro JFABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)CC1 ZINC000008831737 554723616 /nfs/dbraw/zinc/72/36/16/554723616.db2.gz HJJBRVUZSHTEEV-UHFFFAOYSA-N 0 3 458.584 2.981 40 0 JFABHN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000009063584 554881437 /nfs/dbraw/zinc/88/14/37/554881437.db2.gz FXDJUBKPAWYFKP-UHFFFAOYSA-N 0 3 461.559 2.697 40 0 JFABHN Cn1c2nc(N3CCN(CCCc4ccccc4)CC3)n(Cc3cccc(Cl)c3)c2c(=O)[nH]c1=O ZINC000009714412 555443542 /nfs/dbraw/zinc/44/35/42/555443542.db2.gz VYHAWCKBAQVCGW-UHFFFAOYSA-N 0 3 493.011 2.880 40 0 JFABHN COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1I ZINC000010544066 555726139 /nfs/dbraw/zinc/72/61/39/555726139.db2.gz YQGVKKZVLZZPGH-ZIAGYGMSSA-N 0 3 466.385 2.946 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(Cl)ccc2C)cc1 ZINC000022829551 555955755 /nfs/dbraw/zinc/95/57/55/555955755.db2.gz CDEDNXXDFHBQFM-UHFFFAOYSA-N 0 3 493.073 2.906 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cccc(Cl)c2)cc1 ZINC000022829518 555955943 /nfs/dbraw/zinc/95/59/43/555955943.db2.gz AAMUXUIYRUZUOS-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN CN1CCN(CCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000022935124 555987730 /nfs/dbraw/zinc/98/77/30/555987730.db2.gz HVCDLSNFZHGRKQ-UHFFFAOYSA-N 0 3 498.571 2.654 40 0 JFABHN CN1CCN(CCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 ZINC000022934960 555987862 /nfs/dbraw/zinc/98/78/62/555987862.db2.gz BVBLWBKENSYGAN-UHFFFAOYSA-N 0 3 479.046 2.674 40 0 JFABHN Cc1cccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000022935000 555987882 /nfs/dbraw/zinc/98/78/82/555987882.db2.gz PXFHXRSDQLJXBL-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCc4ccccc4C3)CC2)cc1 ZINC000029837967 556358677 /nfs/dbraw/zinc/35/86/77/556358677.db2.gz QYURHRPYMCPMFQ-UHFFFAOYSA-N 0 3 471.623 2.661 40 0 JFABHN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](NCCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 ZINC000101418727 569797399 /nfs/dbraw/zinc/79/73/99/569797399.db2.gz VWWBQQHGUZWZKB-FQEVSTJZSA-N 0 3 483.908 2.859 40 0 JFABHN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccc(C)cc2)CC1 ZINC000039761055 569811583 /nfs/dbraw/zinc/81/15/83/569811583.db2.gz XQHILOCZJKENAX-UHFFFAOYSA-N 0 3 487.622 2.875 40 0 JFABHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1CCCN1CCOCC1 ZINC000223262741 569905324 /nfs/dbraw/zinc/90/53/24/569905324.db2.gz SLODPFVERBVVNH-RPWUZVMVSA-N 0 3 470.687 2.756 40 0 JFABHN O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCCCC2)cc1 ZINC000224459875 569945178 /nfs/dbraw/zinc/94/51/78/569945178.db2.gz MQRKFNQFQKSHOX-UHFFFAOYSA-N 0 3 487.622 2.502 40 0 JFABHN Cc1ccc2c(c1)O[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)CN2S(C)(=O)=O ZINC000224838172 569959786 /nfs/dbraw/zinc/95/97/86/569959786.db2.gz SATGZZDULYAAMY-HSZRJFAPSA-N 0 3 457.596 2.824 40 0 JFABHN Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 ZINC000225903995 570026810 /nfs/dbraw/zinc/02/68/10/570026810.db2.gz CXHRLIBJAYRSPC-LJQANCHMSA-N 0 3 450.004 2.955 40 0 JFABHN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCN2CCC[C@H]2C1)OCCO3 ZINC000253498971 570100778 /nfs/dbraw/zinc/10/07/78/570100778.db2.gz IVFHQUJWUPNRMM-NBGIEHNGSA-N 0 3 499.575 2.616 40 0 JFABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccc3[nH]c(C)nc3c1)C2 ZINC000257202617 570108649 /nfs/dbraw/zinc/10/86/49/570108649.db2.gz AMQHANLXIOZIDI-QGDZQMKYSA-N 0 3 460.582 2.693 40 0 JFABHN CC(=O)Nc1cc(NC(=O)CN2C[C@]3(NC(C)=O)CN(C)CC[C@@H]3[C@H]2c2ccccc2)ccc1C ZINC000257231399 570117351 /nfs/dbraw/zinc/11/73/51/570117351.db2.gz GGNQBZYJKMQSPQ-XSBVVTFOSA-N 0 3 477.609 2.775 40 0 JFABHN CN(C[C@]1(O)CCN(c2ccnc3cccnc32)C1)C(=O)COc1ccc(CN2CCCC2)cc1 ZINC000257267005 570128574 /nfs/dbraw/zinc/12/85/74/570128574.db2.gz MFNOPENBYFZNGU-HHHXNRCGSA-N 0 3 475.593 2.704 40 0 JFABHN Cc1nccn1Cc1ccccc1C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1 ZINC000257277105 570131714 /nfs/dbraw/zinc/13/17/14/570131714.db2.gz NWLILZDEIZDYAE-HHHXNRCGSA-N 0 3 459.594 2.639 40 0 JFABHN C[N@H+](CCCNC(=O)c1c([O-])ccc2c1O[C@@H]1C[C@H]3C[C@H](C3(C)C)[C@]1(O)[C@H]2O)C1CCCC1 ZINC000257280516 570132868 /nfs/dbraw/zinc/13/28/68/570132868.db2.gz OLEGTCIASUMIES-DHDRLQIASA-N 0 3 458.599 2.978 40 0 JFABHN C[N@@H+](CCCNC(=O)c1c([O-])ccc2c1O[C@@H]1C[C@H]3C[C@H](C3(C)C)[C@]1(O)[C@H]2O)C1CCCC1 ZINC000257280516 570132869 /nfs/dbraw/zinc/13/28/69/570132869.db2.gz OLEGTCIASUMIES-DHDRLQIASA-N 0 3 458.599 2.978 40 0 JFABHN CN(CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1)C1CCCC1 ZINC000257299939 570138404 /nfs/dbraw/zinc/13/84/04/570138404.db2.gz RSGICXGDKWTNKO-RDPSFJRHSA-N 0 3 491.076 2.974 40 0 JFABHN CNC(=O)[C@@H]1CN(C(=O)C2(Cc3ccccc3F)CCN(C)CC2)CCN1Cc1ccccc1 ZINC000257343631 570151445 /nfs/dbraw/zinc/15/14/45/570151445.db2.gz ZTULELWSZDXCJN-DEOSSOPVSA-N 0 3 466.601 2.539 40 0 JFABHN CN1c2nn(Cc3ccccc3)c(=O)c(=O)n2CC12CCN(Cc1cccc(Cl)c1)CC2 ZINC000306127416 570178072 /nfs/dbraw/zinc/17/80/72/570178072.db2.gz FYHCDWFDXUJAJW-UHFFFAOYSA-N 0 3 451.958 2.591 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1cccc(C)c1 ZINC000020801501 195227221 /nfs/dbraw/zinc/22/72/21/195227221.db2.gz QOHXVTJRSRTMHP-YADHBBJMSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801630 195227248 /nfs/dbraw/zinc/22/72/48/195227248.db2.gz ZXGNTUJHCMVOBF-FCHUYYIVSA-N 0 3 498.967 2.593 40 0 JFABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 ZINC000006196626 521284113 /nfs/dbraw/zinc/28/41/13/521284113.db2.gz FVXIAYNOOUMPMD-NRFANRHFSA-N 0 3 458.628 2.878 40 0 JFABHN COc1cc2cc(CN(CCN(C)C)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC ZINC000006198557 523059279 /nfs/dbraw/zinc/05/92/79/523059279.db2.gz CGCQFIOCYKBLDB-UHFFFAOYSA-N 0 3 454.596 2.984 40 0 JFABHN CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000014637263 523728542 /nfs/dbraw/zinc/72/85/42/523728542.db2.gz UVZZDDLIOJPDKX-ITKQZBBDSA-N 0 3 493.604 2.796 40 0 biogenic,in-vitro JFABHN CCN(CC)CC(=O)Nc1cc(NC(=O)CN(CC)CC)c(C)c(NC(=O)CN(CC)CC)c1 ZINC000004792398 554479831 /nfs/dbraw/zinc/47/98/31/554479831.db2.gz GAGGPNXZPCQUAQ-UHFFFAOYSA-N 0 3 476.666 2.836 40 0 JFABHN CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1 ZINC000013565108 555500920 /nfs/dbraw/zinc/50/09/20/555500920.db2.gz BCLYXGSTNMHAHW-UHFFFAOYSA-N 0 3 477.656 2.774 40 0 JFABHN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2Cl)cc1 ZINC000019932410 555549713 /nfs/dbraw/zinc/54/97/13/555549713.db2.gz KILASCVHZLQRLC-UHFFFAOYSA-N 0 3 465.019 2.817 40 0 JFABHN CCOc1ccccc1N(CC(=O)NCCN(C)C)S(=O)(=O)c1ccc(SC)cc1 ZINC000010111625 555622943 /nfs/dbraw/zinc/62/29/43/555622943.db2.gz XFIUOZAITZTGFQ-UHFFFAOYSA-N 0 3 451.614 2.680 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(Cl)cc1 ZINC000022537032 555933861 /nfs/dbraw/zinc/93/38/61/555933861.db2.gz NLPUQGOTWIWXIT-LEWJYISDSA-N 0 3 454.958 2.864 40 0 JFABHN C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1 ZINC000015721836 555956242 /nfs/dbraw/zinc/95/62/42/555956242.db2.gz XNTZVXIZBNJULD-NWVWQQAFSA-N 0 3 458.562 2.844 40 0 in-vitro JFABHN CCN(c1ccc(C(=O)NCCCN2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000022829942 555956329 /nfs/dbraw/zinc/95/63/29/555956329.db2.gz DRAQTNXYLFDLPR-UHFFFAOYSA-N 0 3 490.695 2.991 40 0 JFABHN COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022929022 555980852 /nfs/dbraw/zinc/98/08/52/555980852.db2.gz RAUQECWNAXZBJU-NZQKXSOJSA-N 0 3 456.591 2.519 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)cc2C)cc1 ZINC000022933742 555986327 /nfs/dbraw/zinc/98/63/27/555986327.db2.gz UBDLWLSYGWDPKT-UHFFFAOYSA-N 0 3 472.655 2.561 40 0 JFABHN CN1CCN(CCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000022935032 555987967 /nfs/dbraw/zinc/98/79/67/555987967.db2.gz SIALBODHNDNTPT-UHFFFAOYSA-N 0 3 499.464 2.942 40 0 JFABHN O=C(NCCN1CCCCCC1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000026113439 556244500 /nfs/dbraw/zinc/24/45/00/556244500.db2.gz JTWXYUMXUQAYJD-HSZRJFAPSA-N 0 3 457.596 2.776 40 0 JFABHN COc1ccc(OC)c([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)c1 ZINC000019367030 556346076 /nfs/dbraw/zinc/34/60/76/556346076.db2.gz LXSCLYNNJHAHHH-OFNKIYASSA-N 0 3 456.591 2.519 40 0 JFABHN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218169315 569882928 /nfs/dbraw/zinc/88/29/28/569882928.db2.gz KDLJEIGSIQCGMX-SXWKCWPCSA-N 0 3 460.552 2.886 40 0 JFABHN CCS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc2c(c1)OCCO2 ZINC000224828298 569959435 /nfs/dbraw/zinc/95/94/35/569959435.db2.gz DUWIDTJYLVAOOC-UHFFFAOYSA-N 0 3 487.622 2.916 40 0 JFABHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000224842193 569959893 /nfs/dbraw/zinc/95/98/93/569959893.db2.gz PIAFXFABCXOBDH-UHFFFAOYSA-N 0 3 471.623 2.765 40 0 JFABHN Cn1c2ccc(NC(=O)CN3CCN(C)C[C@H](Cc4cccc5cccnc54)C3)cc2oc1=O ZINC000257200162 570107706 /nfs/dbraw/zinc/10/77/06/570107706.db2.gz ACFRVLLTFOKXCP-SFHVURJKSA-N 0 3 459.550 2.725 40 0 JFABHN CN(C)CCOc1cccc(CN2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 ZINC000257243444 570121174 /nfs/dbraw/zinc/12/11/74/570121174.db2.gz IGZMVWFYDQKANR-DEOSSOPVSA-N 0 3 461.990 2.806 40 0 JFABHN CC1CCN(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 ZINC000257256801 570125204 /nfs/dbraw/zinc/12/52/04/570125204.db2.gz KMZPEXOWZALIIV-REWPJTCUSA-N 0 3 478.033 2.917 40 0 JFABHN CN1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000257263218 570127383 /nfs/dbraw/zinc/12/73/83/570127383.db2.gz LOXMRSPOGHLIOZ-VWLOTQADSA-N 0 3 478.033 2.918 40 0 JFABHN CN(C[C@@]1(O)CCN(c2ccnc3cccnc32)C1)C(=O)COc1ccc(CN2CCCC2)cc1 ZINC000257267006 570128473 /nfs/dbraw/zinc/12/84/73/570128473.db2.gz MFNOPENBYFZNGU-MHZLTWQESA-N 0 3 475.593 2.704 40 0 JFABHN CCCc1ccc(OCc2ccccc2)c(CN(C)[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)c1 ZINC000257277841 570131990 /nfs/dbraw/zinc/13/19/90/570131990.db2.gz NZSPDDJPKCUTTH-FKCDAAJZSA-N 0 3 451.611 2.974 40 0 JFABHN COc1ccc(C)cc1NC(=O)CN1CC[C@@H]2[C@@H](c3ccccc3)N(C)C[C@]2(NC(C)=O)C1 ZINC000257288790 570135117 /nfs/dbraw/zinc/13/51/17/570135117.db2.gz PVRZDBDZBWKXIC-QGDZQMKYSA-N 0 3 450.583 2.826 40 0 JFABHN COc1cc(CN(C)C[C@@H](O)Cn2c3ccccc3nc2C(F)(F)F)ccc1OCCO ZINC000257289011 570135335 /nfs/dbraw/zinc/13/53/35/570135335.db2.gz PWQBUDUPLONQAC-MRXNPFEDSA-N 0 3 453.461 2.928 40 0 JFABHN CC(=O)N1[C@@H]2CCCC[C@@H]3N(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257314160 570142724 /nfs/dbraw/zinc/14/27/24/570142724.db2.gz UVORYSJFHMBUFK-OXHHEXCZSA-N 0 3 482.669 2.866 40 0 JFABHN CCN1C[C@@H](c2cc(NCCN(C)C)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O ZINC000257337161 570149552 /nfs/dbraw/zinc/14/95/52/570149552.db2.gz YRSJVQPEGIBCFB-HNNXBMFYSA-N 0 3 469.977 2.944 40 0 JFABHN CN(C)CCN1CCN(C(=O)c2nc([C@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 ZINC000306128076 570178215 /nfs/dbraw/zinc/17/82/15/570178215.db2.gz GPNAECBUTRYFAE-HSZRJFAPSA-N 0 3 474.609 2.631 40 0 JFABHN CN1CCN(CCCNC(=O)c2nc([C@@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 ZINC000306128793 570178276 /nfs/dbraw/zinc/17/82/76/570178276.db2.gz HKQTYQRLAXZROF-QHCPKHFHSA-N 0 3 474.609 2.679 40 0 JFABHN CN(C)CCNc1nc(Nc2ccccc2I)cc(-c2ccccn2)n1 ZINC000328970306 570179962 /nfs/dbraw/zinc/17/99/62/570179962.db2.gz DIKMPAIBFATJNY-UHFFFAOYSA-N 0 3 460.323 2.704 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(C)cc1 ZINC000020674541 195199359 /nfs/dbraw/zinc/19/93/59/195199359.db2.gz QLIABDGPLYWBSH-FCHUYYIVSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801627 195227158 /nfs/dbraw/zinc/22/71/58/195227158.db2.gz ZXGNTUJHCMVOBF-FGZHOGPDSA-N 0 3 498.967 2.593 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801616 195227183 /nfs/dbraw/zinc/22/71/83/195227183.db2.gz YSIUJLDNRJIBJY-NHCUHLMSSA-N 0 3 454.958 2.864 40 0 JFABHN O[C@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNCc1cccnc1 ZINC000096296063 130051693 /nfs/dbraw/zinc/05/16/93/130051693.db2.gz WSWOCXZJXOJUMD-DOEKTCAHSA-N 0 3 477.609 2.633 40 0 biogenic,in-vitro JFABHN C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 ZINC000005707439 524989877 /nfs/dbraw/zinc/98/98/77/524989877.db2.gz XNTZVXIZBNJULD-PUZWTLIVSA-N 0 3 458.562 2.844 40 0 JFABHN COc1ccc(S(=O)(=O)NCCCN2CCCCCC2)cc1I ZINC000013667827 555556805 /nfs/dbraw/zinc/55/68/05/555556805.db2.gz QIEQOBHOQTWUJK-UHFFFAOYSA-N 0 3 452.358 2.844 40 0 JFABHN COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019973142 555575279 /nfs/dbraw/zinc/57/52/79/555575279.db2.gz FKRYJFWETOASBZ-XMMPIXPASA-N 0 3 479.629 2.818 40 0 JFABHN CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019973311 555575803 /nfs/dbraw/zinc/57/58/03/555575803.db2.gz KFLRIJVJDIQPLZ-XMMPIXPASA-N 0 3 495.628 2.599 40 0 JFABHN COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1C(=O)N1CCCCC1 ZINC000010544085 555726150 /nfs/dbraw/zinc/72/61/50/555726150.db2.gz XZQJHWAMDKCWIR-OALUTQOASA-N 0 3 451.633 2.968 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(Cl)cc1 ZINC000022537035 555933979 /nfs/dbraw/zinc/93/39/79/555933979.db2.gz NLPUQGOTWIWXIT-RTWAWAEBSA-N 0 3 454.958 2.864 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000022707125 555943736 /nfs/dbraw/zinc/94/37/36/555943736.db2.gz OQNDVMAPWQDFQC-RTWAWAEBSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000022707128 555943978 /nfs/dbraw/zinc/94/39/78/555943978.db2.gz OQNDVMAPWQDFQC-SFTDATJTSA-N 0 3 470.957 2.877 40 0 JFABHN CN1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 ZINC000022829713 555955832 /nfs/dbraw/zinc/95/58/32/555955832.db2.gz DKRYSNUHKWAKLE-AREMUKBSSA-N 0 3 466.651 2.871 40 0 JFABHN COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022929032 555980919 /nfs/dbraw/zinc/98/09/19/555980919.db2.gz RAUQECWNAXZBJU-OFNKIYASSA-N 0 3 456.591 2.519 40 0 JFABHN CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1 ZINC000022934718 555987490 /nfs/dbraw/zinc/98/74/90/555987490.db2.gz FDRYIPOHCVCCFT-UHFFFAOYSA-N 0 3 476.668 2.601 40 0 JFABHN Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000022935199 555988167 /nfs/dbraw/zinc/98/81/67/555988167.db2.gz MPELGJSKJLMSOQ-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN O=C(NCCN1CCCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 ZINC000026113841 556244773 /nfs/dbraw/zinc/24/47/73/556244773.db2.gz ZAQODTWNGFGVLM-NRFANRHFSA-N 0 3 463.987 2.898 40 0 JFABHN COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019220882 556334943 /nfs/dbraw/zinc/33/49/43/556334943.db2.gz MCHLLLLYOAWVMO-QHCPKHFHSA-N 0 3 465.602 2.509 40 0 JFABHN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@@H]4C3)cc2c1 ZINC000019220931 556335370 /nfs/dbraw/zinc/33/53/70/556335370.db2.gz NGGZVTMQNDYRRX-QPPBQGQZSA-N 0 3 455.566 2.741 40 0 JFABHN O=C(CC1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000019819495 556388158 /nfs/dbraw/zinc/38/81/58/556388158.db2.gz JGISAEUCTZXOLF-IBGZPJMESA-N 0 3 458.478 2.968 40 0 JFABHN Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCc4ccccc4C3)CC2)cc1 ZINC000032399563 556435034 /nfs/dbraw/zinc/43/50/34/556435034.db2.gz LXJGWBTVUZQLBI-UHFFFAOYSA-N 0 3 455.624 2.960 40 0 JFABHN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218169188 569882913 /nfs/dbraw/zinc/88/29/13/569882913.db2.gz KDLJEIGSIQCGMX-ZRCGQRJVSA-N 0 3 460.552 2.886 40 0 JFABHN CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1 ZINC000224261128 569938441 /nfs/dbraw/zinc/93/84/41/569938441.db2.gz NPCLTFVSUOUOFY-LJQANCHMSA-N 0 3 480.030 2.998 40 0 JFABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc2c(c1)OCCO2 ZINC000224823583 569959263 /nfs/dbraw/zinc/95/92/63/569959263.db2.gz DGMMHRAMZRYMJJ-UHFFFAOYSA-N 0 3 473.595 2.526 40 0 JFABHN O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN2CCC[C@H]2C1)OCCO3 ZINC000253499282 570100817 /nfs/dbraw/zinc/10/08/17/570100817.db2.gz SVXBMYNZMKAKJQ-MBSDFSHPSA-N 0 3 477.569 2.683 40 0 JFABHN Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN4CCC[C@H]4C3)c(=O)[nH]c2c1 ZINC000253499256 570100900 /nfs/dbraw/zinc/10/09/00/570100900.db2.gz SALFWCHEXNOMBM-YCRNBWNJSA-N 0 3 463.586 2.592 40 0 JFABHN Cc1nccn1C[C@]1(O)CN(C)CCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)C1 ZINC000257203403 570108938 /nfs/dbraw/zinc/10/89/38/570108938.db2.gz APVWHGWOBZQWPK-RUZDIDTESA-N 0 3 452.530 2.729 40 0 JFABHN CNC(=O)[C@H]1CN(C(=O)C2(Cc3cccc(F)c3)CCN(C)CC2)CCN1Cc1ccccc1 ZINC000257206697 570109895 /nfs/dbraw/zinc/10/98/95/570109895.db2.gz BEORGAQXPIAITA-XMMPIXPASA-N 0 3 466.601 2.539 40 0 JFABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccnn1C1CCCC1)C2 ZINC000257227265 570116295 /nfs/dbraw/zinc/11/62/95/570116295.db2.gz FOJXIYULRKBADY-RCXJIHSJSA-N 0 3 464.614 2.820 40 0 JFABHN CN(C)CCOc1cccc(CN2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 ZINC000257243445 570121131 /nfs/dbraw/zinc/12/11/31/570121131.db2.gz IGZMVWFYDQKANR-XMMPIXPASA-N 0 3 461.990 2.806 40 0 JFABHN Cc1c(C)n(C[C@H](O)CN(C)Cc2ccc(OCC(=O)N3CCOCC3)cc2)c2ccccc12 ZINC000257245727 570121790 /nfs/dbraw/zinc/12/17/90/570121790.db2.gz IQVZYMIVIXHWHQ-HSZRJFAPSA-N 0 3 465.594 2.989 40 0 JFABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccc3c(c1)OCCCO3)C2 ZINC000257308089 570140936 /nfs/dbraw/zinc/14/09/36/570140936.db2.gz TVIYMNHDLNIAOJ-XCRWMPKNSA-N 0 3 478.593 2.670 40 0 JFABHN COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@@H]2[C@@H](Cc3cc(C)ncn3)CC[C@@H]2C1 ZINC000257323078 570145310 /nfs/dbraw/zinc/14/53/10/570145310.db2.gz WIRIBNNWCDSWLI-DNVFCKCGSA-N 0 3 451.571 2.569 40 0 JFABHN CN(C)CCNc1nc(Nc2ccccc2I)cc(-c2cccnc2)n1 ZINC000329071425 570183993 /nfs/dbraw/zinc/18/39/93/570183993.db2.gz ZPMQMHWXNHGOJH-UHFFFAOYSA-N 0 3 460.323 2.704 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000020636957 195191777 /nfs/dbraw/zinc/19/17/77/195191777.db2.gz DIWVLPSUNRJOQI-SFTDATJTSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(Cl)cc1 ZINC000020637154 195191989 /nfs/dbraw/zinc/19/19/89/195191989.db2.gz VWAUZPFSQBPMKT-LEWJYISDSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674580 195199505 /nfs/dbraw/zinc/19/95/05/195199505.db2.gz HAZRJMKGHAFPTL-YADHBBJMSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801729 195227119 /nfs/dbraw/zinc/22/71/19/195227119.db2.gz NYKRTIRQGUPYBL-SFTDATJTSA-N 0 3 470.957 2.877 40 0 JFABHN C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 ZINC000005707438 524824689 /nfs/dbraw/zinc/82/46/89/524824689.db2.gz XNTZVXIZBNJULD-GKVQRAMASA-N 0 3 458.562 2.844 40 0 JFABHN Cc1ccccc1Cn1c(N2CCN(CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009290815 555065210 /nfs/dbraw/zinc/06/52/10/555065210.db2.gz CJDXAVZRFYGSIZ-UHFFFAOYSA-N 0 3 472.593 2.535 40 0 JFABHN CC(C)CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 ZINC000009291229 555065703 /nfs/dbraw/zinc/06/57/03/555065703.db2.gz SJEZYKJCCVJHLE-UHFFFAOYSA-N 0 3 479.412 2.947 40 0 JFABHN COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@H](C)C2)cc1I ZINC000010544064 555726072 /nfs/dbraw/zinc/72/60/72/555726072.db2.gz YQGVKKZVLZZPGH-OKILXGFUSA-N 0 3 466.385 2.946 40 0 JFABHN CN1CCN(CCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)CC1 ZINC000022829911 555956087 /nfs/dbraw/zinc/95/60/87/555956087.db2.gz GJZKFAYOGXJUPX-UHFFFAOYSA-N 0 3 479.046 2.674 40 0 JFABHN CN1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 ZINC000022933747 555986316 /nfs/dbraw/zinc/98/63/16/555986316.db2.gz HVWPBHHJAGHWEF-VWLOTQADSA-N 0 3 452.624 2.828 40 0 JFABHN Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@@H]4C3)cc2c1 ZINC000019220928 556335291 /nfs/dbraw/zinc/33/52/91/556335291.db2.gz NGGZVTMQNDYRRX-ZJSXRUAMSA-N 0 3 455.566 2.741 40 0 JFABHN COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)o4)CC3)O2)c1 ZINC000096036637 569732226 /nfs/dbraw/zinc/73/22/26/569732226.db2.gz KNWYKOUFRIRJBD-QFIPXVFZSA-N 0 3 450.539 3.000 40 0 JFABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccncc3)[C@@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 ZINC000104058769 569840229 /nfs/dbraw/zinc/84/02/29/569840229.db2.gz HDZBPQNOWHTHBV-HJOGWXRNSA-N 0 3 456.502 2.969 40 0 JFABHN COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1CCc2ccccc2C1 ZINC000223266305 569905435 /nfs/dbraw/zinc/90/54/35/569905435.db2.gz OCCZAEUYGUZHSM-UHFFFAOYSA-N 0 3 485.650 2.977 40 0 JFABHN CS(=O)(=O)N(CC(=O)NCCCN1CCc2ccccc2C1)Cc1ccccc1Cl ZINC000224639490 569951852 /nfs/dbraw/zinc/95/18/52/569951852.db2.gz NWPNRVMYCXJUCN-UHFFFAOYSA-N 0 3 450.004 2.666 40 0 JFABHN CS(=O)(=O)N(CCCC(=O)NCCCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 ZINC000224977684 569966875 /nfs/dbraw/zinc/96/68/75/569966875.db2.gz DWLSMUHNBVPXBO-UHFFFAOYSA-N 0 3 487.622 2.569 40 0 JFABHN COc1cccc(N(CCCC(=O)NCCCN2CCc3ccccc3C2)S(C)(=O)=O)c1 ZINC000225822406 570023487 /nfs/dbraw/zinc/02/34/87/570023487.db2.gz OKMZESWZXKJEGN-UHFFFAOYSA-N 0 3 459.612 2.806 40 0 JFABHN O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O)NCCN1CCCC1 ZINC000253396090 570095928 /nfs/dbraw/zinc/09/59/28/570095928.db2.gz CZULMDFHMJDKES-OXOOYNAKSA-N 0 3 494.680 2.914 40 0 JFABHN Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN4CCC[C@H]4C3)c(=O)[nH]c2c1 ZINC000253499252 570100826 /nfs/dbraw/zinc/10/08/26/570100826.db2.gz SALFWCHEXNOMBM-SFYKDHMMSA-N 0 3 463.586 2.592 40 0 JFABHN CN(CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1)C1CCCC1 ZINC000257249647 570123003 /nfs/dbraw/zinc/12/30/03/570123003.db2.gz JJFFYCATXYYKCR-RDPSFJRHSA-N 0 3 491.076 2.974 40 0 JFABHN CC(=O)N[C@]12CN(CC(=O)Nc3ccc4c(c3)OCCCO4)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257256374 570125139 /nfs/dbraw/zinc/12/51/39/570125139.db2.gz KLEDLTYDSLUXDO-GDKKVTFASA-N 0 3 478.593 2.670 40 0 JFABHN Cc1cc(C)n(CCOc2ccc(CNC[C@@]3(O)CCCN(c4cc(N(C)C)ncn4)C3)cc2)n1 ZINC000257299305 570138182 /nfs/dbraw/zinc/13/81/82/570138182.db2.gz RPMUDLGHXCXTTQ-SANMLTNESA-N 0 3 479.629 2.556 40 0 JFABHN Cc1cc(C)n(CCOc2ccc(CNC[C@]3(O)CCCN(c4cc(N(C)C)ncn4)C3)cc2)n1 ZINC000257299304 570138223 /nfs/dbraw/zinc/13/82/23/570138223.db2.gz RPMUDLGHXCXTTQ-AREMUKBSSA-N 0 3 479.629 2.556 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674583 195199390 /nfs/dbraw/zinc/19/93/90/195199390.db2.gz HAZRJMKGHAFPTL-VXKWHMMOSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1cccc(C)c1 ZINC000020801507 195227105 /nfs/dbraw/zinc/22/71/05/195227105.db2.gz VNZYXPQXYKZOCE-FGZHOGPDSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1cccc(C)c1 ZINC000020801517 195227113 /nfs/dbraw/zinc/22/71/13/195227113.db2.gz VNZYXPQXYKZOCE-VXKWHMMOSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1cccc(C)c1 ZINC000020801511 195227203 /nfs/dbraw/zinc/22/72/03/195227203.db2.gz VNZYXPQXYKZOCE-FCHUYYIVSA-N 0 3 450.539 2.532 40 0 JFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801625 195227213 /nfs/dbraw/zinc/22/72/13/195227213.db2.gz YSIUJLDNRJIBJY-SFTDATJTSA-N 0 3 454.958 2.864 40 0 JFABHN CCOc1cc(CNCCO)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000016688347 520714823 /nfs/dbraw/zinc/71/48/23/520714823.db2.gz YMNRPCGBNXEQLV-UHFFFAOYSA-N 0 3 470.307 2.789 40 0 JFABHN CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCc1ccccc1 ZINC000006198566 521749752 /nfs/dbraw/zinc/74/97/52/521749752.db2.gz OIQIZSQQLYVDSW-UHFFFAOYSA-N 0 3 466.607 2.780 40 0 JFABHN CN1CCN(CCCNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000022829487 523896641 /nfs/dbraw/zinc/89/66/41/523896641.db2.gz INEBFQXNQKYQHB-UHFFFAOYSA-N 0 3 499.464 2.942 40 0 JFABHN COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000000891535 553829403 /nfs/dbraw/zinc/82/94/03/553829403.db2.gz PNAQUSZHPWQELX-UHFFFAOYSA-N 0 3 496.589 2.847 40 0 JFABHN COc1ccccc1NC(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C3CCN(C(C)=O)CC3)C1)C2 ZINC000008300439 554565932 /nfs/dbraw/zinc/56/59/32/554565932.db2.gz GHBYKYISHWWNIO-RBUKOAKNSA-N 0 3 479.581 2.931 40 0 biogenic,in-vitro JFABHN NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)N(CC(c3ccccc3)c3ccccc3)C2=O)CC1 ZINC000008931728 554826052 /nfs/dbraw/zinc/82/60/52/554826052.db2.gz UUBITFCZCTULGD-RUZDIDTESA-N 0 3 488.632 2.752 40 0 JFABHN COc1ccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009062594 554880184 /nfs/dbraw/zinc/88/01/84/554880184.db2.gz MSALSASRHVIALO-UHFFFAOYSA-N 0 3 487.622 2.875 40 0 JFABHN COc1ccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009062572 554880189 /nfs/dbraw/zinc/88/01/89/554880189.db2.gz PLCFKFNOZNHENA-UHFFFAOYSA-N 0 3 487.622 2.875 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2cccc(Br)c2)cc1 ZINC000010111542 555622797 /nfs/dbraw/zinc/62/27/97/555622797.db2.gz WNGIVIJFKXFSIA-UHFFFAOYSA-N 0 3 454.390 2.631 40 0 JFABHN CCOc1ccc(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000010111581 555622874 /nfs/dbraw/zinc/62/28/74/555622874.db2.gz XUMFHPXSOAUVMU-UHFFFAOYSA-N 0 3 451.614 2.680 40 0 JFABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(C)cc2)cc1Br ZINC000010111582 555622934 /nfs/dbraw/zinc/62/29/34/555622934.db2.gz VRMXEKCFHYLSBP-UHFFFAOYSA-N 0 3 484.416 2.639 40 0 JFABHN COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022929024 555980929 /nfs/dbraw/zinc/98/09/29/555980929.db2.gz RAUQECWNAXZBJU-REWPJTCUSA-N 0 3 456.591 2.519 40 0 JFABHN COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)c(OC)c1 ZINC000022928999 555980936 /nfs/dbraw/zinc/98/09/36/555980936.db2.gz KTWILKWYLMIZCO-REWPJTCUSA-N 0 3 456.591 2.519 40 0 JFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cccc(Cl)c2C)cc1 ZINC000022934614 555986981 /nfs/dbraw/zinc/98/69/81/555986981.db2.gz ZEWFDHCWKWIUTG-UHFFFAOYSA-N 0 3 493.073 2.906 40 0 JFABHN Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000022935187 555988132 /nfs/dbraw/zinc/98/81/32/555988132.db2.gz POHIEPWKWXISNL-UHFFFAOYSA-N 0 3 493.073 2.906 40 0 JFABHN COc1ccc(OC)c([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)c1 ZINC000019367032 556346167 /nfs/dbraw/zinc/34/61/67/556346167.db2.gz LXSCLYNNJHAHHH-NZQKXSOJSA-N 0 3 456.591 2.519 40 0 JFABHN COc1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1 ZINC000008299171 569589235 /nfs/dbraw/zinc/58/92/35/569589235.db2.gz HGCAIRSKVURRHL-VWPQPMDRSA-N 0 3 475.549 2.709 40 0 biogenic,in-vitro JFABHN Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)O2 ZINC000224838105 569959816 /nfs/dbraw/zinc/95/98/16/569959816.db2.gz PPQRPHDXFUJEDM-QHCPKHFHSA-N 0 3 457.596 2.824 40 0 JFABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242543521 570053875 /nfs/dbraw/zinc/05/38/75/570053875.db2.gz KDLJEIGSIQCGMX-VIZSFHNOSA-N 0 3 460.552 2.886 40 0 JFABHN CC(C)N1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCCN2CCCC2)C(=O)C1 ZINC000253400103 570096614 /nfs/dbraw/zinc/09/66/14/570096614.db2.gz KPMJOYAIKICDLL-JZODFCAHSA-N 0 3 482.669 2.912 40 0 JFABHN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN4CCC[C@H]4C3)cc2c1 ZINC000253499243 570100861 /nfs/dbraw/zinc/10/08/61/570100861.db2.gz RPSAIRVSTJFWPO-SXWKCWPCSA-N 0 3 463.586 2.538 40 0 JFABHN CC(=O)N[C@]12CN(CC(=O)Nc3ccc4[nH]c(C)nc4c3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257206969 570110007 /nfs/dbraw/zinc/11/00/07/570110007.db2.gz BFRLTYYUTNDBGU-LPPUWEFUSA-N 0 3 460.582 2.693 40 0 JFABHN CC(=O)N[C@]12CN(CC(=O)Nc3ccc4nc(C)[nH]c4c3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257206969 570110008 /nfs/dbraw/zinc/11/00/08/570110008.db2.gz BFRLTYYUTNDBGU-LPPUWEFUSA-N 0 3 460.582 2.693 40 0 JFABHN CN1CCC(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000257263217 570127417 /nfs/dbraw/zinc/12/74/17/570127417.db2.gz LOXMRSPOGHLIOZ-RUZDIDTESA-N 0 3 478.033 2.918 40 0 JFABHN CN(C[C@]1(O)CCN(c2ccnc3cccnc32)C1)C(=O)c1ccc(OCCN2CCCC2)cc1 ZINC000257264808 570127943 /nfs/dbraw/zinc/12/79/43/570127943.db2.gz LWBYZPCWVUNBSG-HHHXNRCGSA-N 0 3 475.593 2.818 40 0 JFABHN Cc1nccn1Cc1ccccc1C(=O)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1 ZINC000257277106 570131749 /nfs/dbraw/zinc/13/17/49/570131749.db2.gz NWLILZDEIZDYAE-MHZLTWQESA-N 0 3 459.594 2.639 40 0 JFABHN CC1CCN(CC(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)CC1 ZINC000257306566 570140307 /nfs/dbraw/zinc/14/03/07/570140307.db2.gz SUUYVXBSLAAWSP-UHFFFAOYSA-N 0 3 470.658 2.570 40 0 JFABHN CNc1cc(N2CCC[C@](O)(CNCc3ccc(OCCn4nc(C)cc4C)cc3)C2)ncn1 ZINC000257312843 570142470 /nfs/dbraw/zinc/14/24/70/570142470.db2.gz UPUCEHUAWRIMSO-VWLOTQADSA-N 0 3 465.602 2.532 40 0 JFABHN O=C(CN1CCCC1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 ZINC000257344294 570151734 /nfs/dbraw/zinc/15/17/34/570151734.db2.gz ZWMNQIAPRSFHBF-UHFFFAOYSA-N 0 3 464.006 2.672 40 0 JFABHN CC(C)Oc1ccc(CN2CCC3(Cn4c(nn(-c5ccc(F)cc5)c(=O)c4=O)N3C)CC2)cc1 ZINC000306143494 570178704 /nfs/dbraw/zinc/17/87/04/570178704.db2.gz YDSCPFNACRLLNR-UHFFFAOYSA-N 0 3 479.556 2.805 40 0 JFABHN CN(C)CCNc1nc(Nc2ccc(I)cc2F)cc(-c2cccnc2)n1 ZINC000328959803 570179440 /nfs/dbraw/zinc/17/94/40/570179440.db2.gz AUVNQKDIMVJMNO-UHFFFAOYSA-N 0 3 478.313 2.843 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(Cl)cc1 ZINC000020637150 195192092 /nfs/dbraw/zinc/19/20/92/195192092.db2.gz VWAUZPFSQBPMKT-NHCUHLMSSA-N 0 3 470.957 2.877 40 0 JFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1cccc(C)c1 ZINC000020801493 195227255 /nfs/dbraw/zinc/22/72/55/195227255.db2.gz QOHXVTJRSRTMHP-FGZHOGPDSA-N 0 3 450.539 2.532 40 0 JFABHN COC(=O)[C@H]1[C@H]2C(Cl)=C[C@@]3([C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@]2(C)O6)[C@H]1C(=O)OC ZINC000096316394 130059219 /nfs/dbraw/zinc/05/92/19/130059219.db2.gz XZOGQYPZQYHJLG-HQDHAFKXSA-N 0 3 473.953 2.675 40 0 biogenic,in-vitro JFABHN Cc1ccc(C)c(Cn2c(N3CCN(CCCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000012312366 524112523 /nfs/dbraw/zinc/11/25/23/524112523.db2.gz XITPKOHWONJSIU-UHFFFAOYSA-N 0 3 486.620 2.843 40 0 JFABHN C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 ZINC000005707440 524825195 /nfs/dbraw/zinc/82/51/95/524825195.db2.gz XNTZVXIZBNJULD-NTUVXCKYSA-N 0 3 458.562 2.844 40 0 JFABHN CC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(NC(=O)NC4CCCCC4)c23)CC1 ZINC000008300435 554565960 /nfs/dbraw/zinc/56/59/60/554565960.db2.gz OAKCLNKWQCNTHM-RBUKOAKNSA-N 0 3 455.603 2.733 40 0 biogenic,in-vitro JFABHN COc1ccc(S(=O)(=O)NCCCN2CCC(C)CC2)cc1C(=O)N1CCC(C)CC1 ZINC000013670578 555561308 /nfs/dbraw/zinc/56/13/08/555561308.db2.gz FZTSCIOXNVUCQH-UHFFFAOYSA-N 0 3 451.633 2.968 40 0 JFABHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000010281725 555672571 /nfs/dbraw/zinc/67/25/71/555672571.db2.gz GMZVPGZNBOBGMV-UHFFFAOYSA-N 0 3 457.596 2.623 40 0 JFABHN CN1CCN(CCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000022829658 555955764 /nfs/dbraw/zinc/95/57/64/555955764.db2.gz VQAGYGKUWUNMCS-UHFFFAOYSA-N 0 3 479.046 2.674 40 0 JFABHN CN1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 ZINC000022933750 555986309 /nfs/dbraw/zinc/98/63/09/555986309.db2.gz HVWPBHHJAGHWEF-RUZDIDTESA-N 0 3 452.624 2.828 40 0 JFABHN Cc1ccc(Cl)cc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 ZINC000022934899 555987972 /nfs/dbraw/zinc/98/79/72/555987972.db2.gz PBSYILXRQRQSKL-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)cc2c1 ZINC000019563388 556354170 /nfs/dbraw/zinc/35/41/70/556354170.db2.gz SHVMWJFIWXFMQV-XXBNENTESA-N 0 3 463.586 2.898 40 0 JFABHN COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccc(Cl)c3)N2C)cc1 ZINC000096536583 560052441 /nfs/dbraw/zinc/05/24/41/560052441.db2.gz PGXXXKYCGFPLBX-PWWKTKHKSA-N 0 3 485.028 2.818 40 0 biogenic,in-vitro JFABHN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccc(Cl)c3)CN21)NCc1ccc(F)cc1 ZINC000035442265 560080068 /nfs/dbraw/zinc/08/00/68/560080068.db2.gz ZXQVHHDRXVBOLT-BDTNDASRSA-N 0 3 458.965 2.607 40 0 biogenic,in-vitro JFABHN S=C(NCc1ccco1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1 ZINC000008636248 565101597 /nfs/dbraw/zinc/10/15/97/565101597.db2.gz FIZWHXXPXLOYTB-QNWVGRARSA-N 0 3 453.656 2.776 40 0 biogenic,in-vitro JFABHN COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)o4)CC3)O2)c1 ZINC000096036636 569732230 /nfs/dbraw/zinc/73/22/30/569732230.db2.gz KNWYKOUFRIRJBD-JOCHJYFZSA-N 0 3 450.539 3.000 40 0 JFABHN COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)o4)CC3)O2)cc1 ZINC000096036691 569732243 /nfs/dbraw/zinc/73/22/43/569732243.db2.gz LFWFAWYJOYKARX-JOCHJYFZSA-N 0 3 450.539 3.000 40 0 JFABHN Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 ZINC000039772998 569811940 /nfs/dbraw/zinc/81/19/40/569811940.db2.gz NVNYNSUWLBXCJB-UHFFFAOYSA-N 0 3 457.596 2.867 40 0 JFABHN CCS(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2CN2CCCCC2)Oc2ccccc21 ZINC000224830316 569959500 /nfs/dbraw/zinc/95/95/00/569959500.db2.gz ANTAQUCMIISKLV-QHCPKHFHSA-N 0 3 457.596 2.906 40 0 JFABHN CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCCC3)c2)CC1 ZINC000224842323 569959900 /nfs/dbraw/zinc/95/99/00/569959900.db2.gz FHCUEQOWRVQKNA-UHFFFAOYSA-N 0 3 470.639 2.539 40 0 JFABHN C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000225467141 569998038 /nfs/dbraw/zinc/99/80/38/569998038.db2.gz PQNFHRRNQXXBHA-KRWDZBQOSA-N 0 3 461.584 2.961 40 0 JFABHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000245237819 570057382 /nfs/dbraw/zinc/05/73/82/570057382.db2.gz XWCIQMFTPBSYFN-FNQZBCEJSA-N 0 3 481.618 2.864 40 0 JFABHN CNC(=O)[C@@H]1CN(C(=O)C2(Cc3cccc(F)c3)CCN(C)CC2)CCN1Cc1ccccc1 ZINC000257206696 570109902 /nfs/dbraw/zinc/10/99/02/570109902.db2.gz BEORGAQXPIAITA-DEOSSOPVSA-N 0 3 466.601 2.539 40 0 JFABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1cccc(Cn3ccnc3)c1)C2 ZINC000257213299 570112053 /nfs/dbraw/zinc/11/20/53/570112053.db2.gz CGYUQSPQXFQDQQ-SLQPCKNISA-N 0 3 457.578 2.955 40 0 JFABHN CC1CCN(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(N)=O)C2)CC1 ZINC000257267012 570128569 /nfs/dbraw/zinc/12/85/69/570128569.db2.gz MFPBGZXJRKDYGH-LPHOPBHVSA-N 0 3 452.393 2.652 40 0 JFABHN Cc1cc(C(=O)N2CCOC[C@H](Cc3cccc4n[nH]cc43)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257280849 570133042 /nfs/dbraw/zinc/13/30/42/570133042.db2.gz OMQWQPIRFRGCQK-LJQANCHMSA-N 0 3 462.598 2.976 40 0 JFABHN COc1cc(CN(C)C[C@H](O)Cn2c3ccccc3nc2C(F)(F)F)ccc1OCCO ZINC000257289010 570135252 /nfs/dbraw/zinc/13/52/52/570135252.db2.gz PWQBUDUPLONQAC-INIZCTEOSA-N 0 3 453.461 2.928 40 0 JFABHN CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)CCn2cncn2)CC1 ZINC000257299365 570138271 /nfs/dbraw/zinc/13/82/71/570138271.db2.gz RPSYRZAPNPTYBU-ZXMXYHOLSA-N 0 3 473.593 2.631 40 0 JFABHN Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@H](C)N)CC[C@@H]3O[C@H]21 ZINC000257336178 570149297 /nfs/dbraw/zinc/14/92/97/570149297.db2.gz YNMCQSYLFJXZBW-WBULSPKHSA-N 0 3 455.599 2.799 40 0 JFABHN CCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2CN2CCCCC2)Oc2ccccc21 ZINC000260892616 570162062 /nfs/dbraw/zinc/16/20/62/570162062.db2.gz ANTAQUCMIISKLV-HSZRJFAPSA-N 0 3 457.596 2.906 40 0 JFABHN CN(C)CCNc1nc(NC(=O)c2ccc(N)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328989063 570180810 /nfs/dbraw/zinc/18/08/10/570180810.db2.gz IIMMIFGBZGESEP-UHFFFAOYSA-N 0 3 460.460 2.694 40 0 JFABHN CC(=O)NCCNC(=O)[C@@H]1Cc2cn(Cc3cc(C)on3)c3cccc(c23)[C@H](CC(C)C)N1 ZINC000049171884 519666428 /nfs/dbraw/zinc/66/64/28/519666428.db2.gz MWMVILUOBXPLRF-VXKWHMMOSA-N 0 3 451.571 2.840 40 0 biogenic,in-vitro JFABHN COC[C@H]1CCCN1[C@H]1[C@@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020464701 522835544 /nfs/dbraw/zinc/83/55/44/522835544.db2.gz MIZYMXHQYFZHLH-PUHDZGQXSA-N 0 3 476.564 2.567 40 0 biogenic,in-vitro JFABHN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000009062725 554880454 /nfs/dbraw/zinc/88/04/54/554880454.db2.gz CBYOZPZTQSCXHB-UHFFFAOYSA-N 0 3 491.585 2.706 40 0 JFABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCC(=O)NC(C)(C)C ZINC000022107998 555875056 /nfs/dbraw/zinc/87/50/56/555875056.db2.gz YGEGBWBJDGMUKP-UHFFFAOYSA-N 0 3 470.599 2.846 40 0 JFABHN COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)c(OC)c1 ZINC000022928998 555980782 /nfs/dbraw/zinc/98/07/82/555980782.db2.gz KTWILKWYLMIZCO-NZQKXSOJSA-N 0 3 456.591 2.519 40 0 JFABHN COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022929028 555980840 /nfs/dbraw/zinc/98/08/40/555980840.db2.gz RAUQECWNAXZBJU-NFBKMPQASA-N 0 3 456.591 2.519 40 0 JFABHN Cc1c(Cl)cccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 ZINC000022933347 555986024 /nfs/dbraw/zinc/98/60/24/555986024.db2.gz PEOQOEIPLMMOMC-UHFFFAOYSA-N 0 3 479.046 2.597 40 0 JFABHN COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2cc1OC ZINC000019550922 556353766 /nfs/dbraw/zinc/35/37/66/556353766.db2.gz NUGQPAPOYADQDD-DVECYGJZSA-N 0 3 493.612 2.906 40 0 JFABHN CN1CCC(N2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1 ZINC000036410989 563129894 /nfs/dbraw/zinc/12/98/94/563129894.db2.gz VYNKVNDKAOGAAQ-RUZDIDTESA-N 0 3 459.594 2.877 40 0 investigational JFABHN COc1ccccc1CNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 ZINC000008299002 565093434 /nfs/dbraw/zinc/09/34/34/565093434.db2.gz CBZGBAXJLMNPOD-RCXJIHSJSA-N 0 3 488.636 2.946 40 0 biogenic,in-vitro JFABHN COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)o4)CC3)O2)cc1 ZINC000096036692 569732285 /nfs/dbraw/zinc/73/22/85/569732285.db2.gz LFWFAWYJOYKARX-QFIPXVFZSA-N 0 3 450.539 3.000 40 0 JFABHN COc1ccc(S(=O)(=O)[N-]c2ccc(OC3CC[NH+](C)CC3)cc2)cc1N1C(=O)CCC1=O ZINC000223296992 569906566 /nfs/dbraw/zinc/90/65/66/569906566.db2.gz RKPQABJKTAKJRK-UHFFFAOYSA-N 0 3 473.551 2.622 40 0 JFABHN COc1ccccc1N(CCCC(=O)NCCCN1CCc2ccccc2C1)S(C)(=O)=O ZINC000224729839 569955066 /nfs/dbraw/zinc/95/50/66/569955066.db2.gz NCWDFHHNASVWTP-UHFFFAOYSA-N 0 3 459.612 2.806 40 0 JFABHN COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1OC ZINC000224814585 569958786 /nfs/dbraw/zinc/95/87/86/569958786.db2.gz QPJIDBUJAFEWGP-UHFFFAOYSA-N 0 3 475.611 2.772 40 0 JFABHN COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c(OC)c1 ZINC000224814440 569958834 /nfs/dbraw/zinc/95/88/34/569958834.db2.gz GOBYWBHZUZTRSL-UHFFFAOYSA-N 0 3 475.611 2.772 40 0 JFABHN CN(C)S(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(F)cc1 ZINC000224829168 569959458 /nfs/dbraw/zinc/95/94/58/569959458.db2.gz VWPURCXEFZKGDW-UHFFFAOYSA-N 0 3 462.591 2.741 40 0 JFABHN CN(C)S(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccccc1F ZINC000224834554 569959695 /nfs/dbraw/zinc/95/96/95/569959695.db2.gz JPQDFEMJCGXEBZ-UHFFFAOYSA-N 0 3 462.591 2.741 40 0 JFABHN COc1ccc(N(CCCC(=O)NCCCN2CCc3ccccc3C2)S(C)(=O)=O)cc1 ZINC000225291744 569988621 /nfs/dbraw/zinc/98/86/21/569988621.db2.gz CSTFZADEGOXGRN-UHFFFAOYSA-N 0 3 459.612 2.806 40 0 JFABHN Cc1cc(C)n(CCOc2ccc(CN(C)C[C@]3(O)CCCN(c4ncccn4)C3)cc2)n1 ZINC000257234926 570118592 /nfs/dbraw/zinc/11/85/92/570118592.db2.gz GVQJJVFNGMMIPM-RUZDIDTESA-N 0 3 450.587 2.832 40 0 JFABHN NC(=O)c1cnn2c1nccc2[C@H]1CCCCN1C(=O)c1cccc(OCCN2CCCC2)c1 ZINC000257274427 570130916 /nfs/dbraw/zinc/13/09/16/570130916.db2.gz NLAOSQUSAAUETG-OAQYLSRUSA-N 0 3 462.554 2.670 40 0 JFABHN Cc1cnc(NC(=O)CN2CCN(Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)s1 ZINC000257278848 570132292 /nfs/dbraw/zinc/13/22/92/570132292.db2.gz ODWQHFRLOCMXJV-OAQYLSRUSA-N 0 3 479.654 2.923 40 0 JFABHN CC1CCN(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 ZINC000257284599 570134126 /nfs/dbraw/zinc/13/41/26/570134126.db2.gz PDJBDGXBSTZBPR-URXFXBBRSA-N 0 3 491.076 2.832 40 0 JFABHN Cc1nn(C)c(C)c1NC(=O)CN1CCN(Cc2ccccc2)C[C@H](Cc2cc(N(C)C)ncn2)C1 ZINC000257287404 570134915 /nfs/dbraw/zinc/13/49/15/570134915.db2.gz PPVAOZLYYVWLHR-QHCPKHFHSA-N 0 3 490.656 2.508 40 0 JFABHN O=C(CN1CC[C@@](O)(CN2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2)s1 ZINC000257307224 570140529 /nfs/dbraw/zinc/14/05/29/570140529.db2.gz SXSMJWZBKROTSO-OAQYLSRUSA-N 0 3 450.555 2.840 40 0 JFABHN Cc1nccn1Cc1cccc(C(=O)N2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)c1 ZINC000257317591 570143803 /nfs/dbraw/zinc/14/38/03/570143803.db2.gz VKKPXIIRWVLYOR-HHHXNRCGSA-N 0 3 459.594 2.639 40 0 JFABHN CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)Cn2ccnc2)CC1 ZINC000257334135 570148876 /nfs/dbraw/zinc/14/88/76/570148876.db2.gz YERONJNMEQIBOC-ZXMXYHOLSA-N 0 3 458.578 2.846 40 0 JFABHN Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@@H](C)N)CC[C@@H]3O[C@H]21 ZINC000257336179 570149316 /nfs/dbraw/zinc/14/93/16/570149316.db2.gz YNMCQSYLFJXZBW-WUPHJKPLSA-N 0 3 455.599 2.799 40 0 JFABHN CCN1C[C@H](c2cc(NCCN(C)C)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O ZINC000257337162 570149595 /nfs/dbraw/zinc/14/95/95/570149595.db2.gz YRSJVQPEGIBCFB-OAHLLOKOSA-N 0 3 469.977 2.944 40 0 JFABHN CN(C)CCNc1nc(Nc2ccc(I)cc2F)cc(-c2ccncc2)n1 ZINC000329009698 570181566 /nfs/dbraw/zinc/18/15/66/570181566.db2.gz LXEUTRZBYOTVSK-UHFFFAOYSA-N 0 3 478.313 2.843 40 0 JFABHN CN(C)CCNc1nc(Nc2ccc(I)cc2F)cc(C(F)(F)F)n1 ZINC000329031747 570182307 /nfs/dbraw/zinc/18/23/07/570182307.db2.gz QKVROUNMQITHDM-UHFFFAOYSA-N 0 3 469.224 2.800 40 0 JFABHN