smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000009177861 124041016 /nfs/dbraw/zinc/04/10/16/124041016.db2.gz VWDHQFWFYSUEOR-IUKMQXEJSA-N 1 2 494.588 3.628 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000012615858 195054836 /nfs/dbraw/zinc/05/48/36/195054836.db2.gz JZSCUQHRSCAMHF-XMMPIXPASA-N 1 2 464.562 3.613 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102507100 130161737 /nfs/dbraw/zinc/16/17/37/130161737.db2.gz MQGUFFUTYFEIIK-IUKMQXEJSA-N 1 2 494.588 3.626 50 30 JHEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3ccccc3)oc21 ZINC000102527409 130179506 /nfs/dbraw/zinc/17/95/06/130179506.db2.gz FYHFGRVUDPBNIR-AYWGPLOBSA-N 1 2 476.529 3.585 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000102529676 130183116 /nfs/dbraw/zinc/18/31/16/130183116.db2.gz QGQKNZQDYFJKCN-YDJIHCHBSA-N 1 2 466.881 3.957 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102737052 130281851 /nfs/dbraw/zinc/28/18/51/130281851.db2.gz SRRBFRJTDOSBMX-LEQIOXTRSA-N 1 2 488.500 3.627 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102737031 130281895 /nfs/dbraw/zinc/28/18/95/130281895.db2.gz JLLNJLVJTQFVEQ-XTNNDJGYSA-N 1 2 488.500 3.627 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)c1C ZINC000102872608 130344310 /nfs/dbraw/zinc/34/43/10/130344310.db2.gz KOGVPGZODLVKAU-IAMBOQNYSA-N 1 2 494.523 3.656 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102927326 130399617 /nfs/dbraw/zinc/39/96/17/130399617.db2.gz GWLCUECTNXWUAS-MOBKVPTQSA-N 1 2 465.506 3.786 50 30 JHEALO C=CCOC(=O)c1sc2[nH]c(C[N@H+](Cc3ccccc3)C[C@@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206780 518981194 /nfs/dbraw/zinc/98/11/94/518981194.db2.gz VXUFHFAVFRGLIE-HXUWFJFHSA-N 1 2 499.633 3.672 50 30 JHEALO C=CCOC(=O)c1sc2[nH]c(C[N@@H+](Cc3ccccc3)C[C@@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206780 518981200 /nfs/dbraw/zinc/98/12/00/518981200.db2.gz VXUFHFAVFRGLIE-HXUWFJFHSA-N 1 2 499.633 3.672 50 30 JHEALO C=CCn1c(S[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1-c1ccc(OC)cc1 ZINC000022019212 519249982 /nfs/dbraw/zinc/24/99/82/519249982.db2.gz LVYOSBSLHMDDSI-FQEVSTJZSA-N 1 2 477.634 3.965 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009462879 520432461 /nfs/dbraw/zinc/43/24/61/520432461.db2.gz AKMCMWOQVVXWBU-QFIPXVFZSA-N 1 2 465.506 3.942 50 30 JHEALO COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CC[NH+](C)CC3)n2)cc1 ZINC000016393593 523104792 /nfs/dbraw/zinc/10/47/92/523104792.db2.gz PZAFAOFJPQBDMD-UHFFFAOYSA-N 1 2 450.486 3.514 50 30 JHEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3ccc(C)cc3)oc21 ZINC000009271490 524258180 /nfs/dbraw/zinc/25/81/80/524258180.db2.gz KGWHNQWNXVDBKX-NXLSWJSLSA-N 1 2 490.556 3.894 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000009292195 524978244 /nfs/dbraw/zinc/97/82/44/524978244.db2.gz FZJJGHPHYXHDRU-QMHKHESXSA-N 1 2 459.502 3.581 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000009292195 524978249 /nfs/dbraw/zinc/97/82/49/524978249.db2.gz FZJJGHPHYXHDRU-QMHKHESXSA-N 1 2 459.502 3.581 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102733990 535416920 /nfs/dbraw/zinc/41/69/20/535416920.db2.gz SQUALZSYGYMKCZ-ZHHPLPSFSA-N 1 2 484.980 3.883 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000000906474 553838389 /nfs/dbraw/zinc/83/83/89/553838389.db2.gz GOYUGWUNMJRYJK-OAQYLSRUSA-N 1 2 458.917 3.780 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008740885 554643209 /nfs/dbraw/zinc/64/32/09/554643209.db2.gz YRSNIFFLDKIIHU-HSZRJFAPSA-N 1 2 460.534 3.626 50 30 JHEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008740885 554643211 /nfs/dbraw/zinc/64/32/11/554643211.db2.gz YRSNIFFLDKIIHU-HSZRJFAPSA-N 1 2 460.534 3.626 50 30 JHEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008857982 554754556 /nfs/dbraw/zinc/75/45/56/554754556.db2.gz GPQLTRWAYFYBIP-XMMPIXPASA-N 1 2 482.552 3.914 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1Cl ZINC000008859532 554756018 /nfs/dbraw/zinc/75/60/18/554756018.db2.gz XCXGROKXYYEELS-JOCHJYFZSA-N 1 2 470.953 3.649 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)c1C ZINC000013282747 555370799 /nfs/dbraw/zinc/37/07/99/555370799.db2.gz UIAOBGXOOWAAHZ-HSZRJFAPSA-N 1 2 490.560 3.982 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)c1C ZINC000013282747 555370803 /nfs/dbraw/zinc/37/08/03/555370803.db2.gz UIAOBGXOOWAAHZ-HSZRJFAPSA-N 1 2 490.560 3.982 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000019883833 555528044 /nfs/dbraw/zinc/52/80/44/555528044.db2.gz BDRRJYKCIFUMAE-NRFANRHFSA-N 1 2 485.378 3.750 50 30 JHEALO C=CCNC(=S)N1CC[NH+]([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000019972562 555574074 /nfs/dbraw/zinc/57/40/74/555574074.db2.gz RNGULWNDVNHGRR-LOSJGSFVSA-N 1 2 492.670 3.592 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000020149986 555665749 /nfs/dbraw/zinc/66/57/49/555665749.db2.gz CCUSPNLYQMZXQA-QFIPXVFZSA-N 1 2 450.491 3.635 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020171773 555681134 /nfs/dbraw/zinc/68/11/34/555681134.db2.gz XDEFRNBFAMKDRD-MQEQAOMCSA-N 1 2 460.574 3.949 50 30 JHEALO CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020191336 555692293 /nfs/dbraw/zinc/69/22/93/555692293.db2.gz VLJVBQFOYUEESM-QHCPKHFHSA-N 1 2 452.526 3.689 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020191340 555692453 /nfs/dbraw/zinc/69/24/53/555692453.db2.gz VLJVBQFOYUEESM-HSZRJFAPSA-N 1 2 452.526 3.689 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020193058 555693866 /nfs/dbraw/zinc/69/38/66/555693866.db2.gz NCYSCQUBSOXUCN-JOCHJYFZSA-N 1 2 499.633 3.849 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020228124 555718749 /nfs/dbraw/zinc/71/87/49/555718749.db2.gz RAAGRJQGMDWAQV-VWLOTQADSA-N 1 2 494.588 3.783 50 30 JHEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020229366 555719844 /nfs/dbraw/zinc/71/98/44/555719844.db2.gz HBZDACOSHHRLEI-DEOSSOPVSA-N 1 2 480.536 3.691 50 30 JHEALO CCOc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020309069 555765706 /nfs/dbraw/zinc/76/57/06/555765706.db2.gz BYIDFSFKIYRMDP-OAQYLSRUSA-N 1 2 458.942 3.974 50 30 JHEALO CCOC(=O)CCCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000022663473 555941137 /nfs/dbraw/zinc/94/11/37/555941137.db2.gz JJOXEKXVBFXNME-SANMLTNESA-N 1 2 493.604 3.702 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016729467 556154992 /nfs/dbraw/zinc/15/49/92/556154992.db2.gz XYBDPEHYRPVWSL-DEOSSOPVSA-N 1 2 498.551 3.534 50 30 JHEALO O=C(N1CC[NH+](Cc2ccccc2)CC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000098045789 569749984 /nfs/dbraw/zinc/74/99/84/569749984.db2.gz OQVBKNSOJOZLNS-INIZCTEOSA-N 1 2 450.301 3.526 50 30 JHEALO COc1ccc([C@@H]2c3c(=N)n(CCCn4cc[nH+]c4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000101158921 569785023 /nfs/dbraw/zinc/78/50/23/569785023.db2.gz VQTZGMNKFIGIAX-NRFANRHFSA-N 1 2 459.550 3.825 50 30 JHEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1 ZINC000102169334 569810400 /nfs/dbraw/zinc/81/04/00/569810400.db2.gz UTQNCULHBFVGEH-NPJIAGGLSA-N 1 2 493.604 3.569 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1Cl ZINC000102930469 569827960 /nfs/dbraw/zinc/82/79/60/569827960.db2.gz YFZDRQBINOFQKM-YDJIHCHBSA-N 1 2 476.982 3.554 50 30 JHEALO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102930749 569828270 /nfs/dbraw/zinc/82/82/70/569828270.db2.gz LPIAMWJQEFXAIX-AYWGPLOBSA-N 1 2 461.518 3.721 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000004041534 194371841 /nfs/dbraw/zinc/37/18/41/194371841.db2.gz QLWLGFBKMVGVCF-XMMPIXPASA-N 1 2 462.546 3.552 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000102369079 130123654 /nfs/dbraw/zinc/12/36/54/130123654.db2.gz OMMADIUOZJUVFV-NXLSWJSLSA-N 1 2 482.552 3.757 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102493954 130148813 /nfs/dbraw/zinc/14/88/13/130148813.db2.gz NEMXQHOLORCELV-NXLSWJSLSA-N 1 2 491.544 3.811 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(C)cc1 ZINC000102541636 130197421 /nfs/dbraw/zinc/19/74/21/130197421.db2.gz OYONLRBBPXCWSO-BUANBSPESA-N 1 2 455.518 3.660 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102543241 130199569 /nfs/dbraw/zinc/19/95/69/130199569.db2.gz WTBVACXVUJXYIK-ZHHPLPSFSA-N 1 2 491.544 3.811 50 30 JHEALO COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000102698444 130244775 /nfs/dbraw/zinc/24/47/75/130244775.db2.gz JJJXPDOVOKIYKJ-ZHHPLPSFSA-N 1 2 491.544 3.729 50 30 JHEALO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000102736828 130280995 /nfs/dbraw/zinc/28/09/95/130280995.db2.gz DDAYTTLNSFGJJN-MRJHHRETSA-N 1 2 453.445 3.682 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102873675 130345620 /nfs/dbraw/zinc/34/56/20/130345620.db2.gz RKLSOECEOCFVLT-AYWGPLOBSA-N 1 2 479.508 3.942 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102873675 130345622 /nfs/dbraw/zinc/34/56/22/130345622.db2.gz RKLSOECEOCFVLT-AYWGPLOBSA-N 1 2 479.508 3.942 50 30 JHEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102927181 130399448 /nfs/dbraw/zinc/39/94/48/130399448.db2.gz FZNNVGDLWLTKQO-WOOAAIBNSA-N 1 2 465.333 3.730 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(OC)c2)cc1 ZINC000020229085 519018516 /nfs/dbraw/zinc/01/85/16/519018516.db2.gz NDUCRVDNKMHRHJ-VWLOTQADSA-N 1 2 492.572 3.561 50 30 JHEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccn3)oc21 ZINC000001109249 524258266 /nfs/dbraw/zinc/25/82/66/524258266.db2.gz FNWWTOQGNVEGBT-OAQYLSRUSA-N 1 2 458.474 3.702 50 30 JHEALO Cc1ccc([C@@H]2C(C(=O)c3nc4ccccc4s3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000015230931 525791234 /nfs/dbraw/zinc/79/12/34/525791234.db2.gz RHZYSYFAGLESBO-JOCHJYFZSA-N 1 2 477.586 3.905 50 30 JHEALO N#CCCN(C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000003558928 526452521 /nfs/dbraw/zinc/45/25/21/526452521.db2.gz FDNPITIIRSSBFP-UHFFFAOYSA-N 1 2 472.530 3.626 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000009271429 526951832 /nfs/dbraw/zinc/95/18/32/526951832.db2.gz SAEBLQDMIKRGSS-MRJHHRETSA-N 1 2 485.378 3.593 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000008779707 554677076 /nfs/dbraw/zinc/67/70/76/554677076.db2.gz IYQMHMZOMWZFOD-JOCHJYFZSA-N 1 2 470.591 3.836 50 30 JHEALO CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000008846499 554745064 /nfs/dbraw/zinc/74/50/64/554745064.db2.gz WXOVWJKBYQJENF-HSZRJFAPSA-N 1 2 477.517 3.665 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000008858188 554754968 /nfs/dbraw/zinc/75/49/68/554754968.db2.gz WBHQCAZCXABEQF-XMMPIXPASA-N 1 2 482.552 3.915 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)cc1C ZINC000008897705 554787993 /nfs/dbraw/zinc/78/79/93/554787993.db2.gz JPDUTAGFYYURPQ-VWLOTQADSA-N 1 2 493.604 3.870 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)c(C)c1 ZINC000008926659 554823722 /nfs/dbraw/zinc/82/37/22/554823722.db2.gz WVCQQZLDTNWVSK-DEOSSOPVSA-N 1 2 482.552 3.833 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2Cl)cc1 ZINC000013451948 555400931 /nfs/dbraw/zinc/40/09/31/555400931.db2.gz XWFGENJSSFEWOP-JOCHJYFZSA-N 1 2 454.954 3.949 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)c(OC)c1 ZINC000013723327 555598791 /nfs/dbraw/zinc/59/87/91/555598791.db2.gz WWFPKKWKOFVAAN-FQEVSTJZSA-N 1 2 453.520 3.630 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000020167132 555677754 /nfs/dbraw/zinc/67/77/54/555677754.db2.gz ZTDHVKNCRJSJIJ-XMMPIXPASA-N 1 2 494.588 3.621 50 30 JHEALO C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020219652 555715247 /nfs/dbraw/zinc/71/52/47/555715247.db2.gz BKIRLRRJQGLMNR-DEOSSOPVSA-N 1 2 460.530 3.625 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000020229816 555720265 /nfs/dbraw/zinc/72/02/65/555720265.db2.gz KXOGXFNXGDAJEM-QHCPKHFHSA-N 1 2 484.980 3.958 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000020229814 555720278 /nfs/dbraw/zinc/72/02/78/555720278.db2.gz KXOGXFNXGDAJEM-HSZRJFAPSA-N 1 2 484.980 3.958 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020263642 555745852 /nfs/dbraw/zinc/74/58/52/555745852.db2.gz VFIKSNSNCKGIGQ-VWLOTQADSA-N 1 2 494.588 3.703 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020308980 555765311 /nfs/dbraw/zinc/76/53/11/555765311.db2.gz ZPANSVMHLQDLBA-QFIPXVFZSA-N 1 2 488.968 3.983 50 30 JHEALO COc1ccc(N(Cc2cc(C[NH+]3CCOCC3)cs2)S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000015730226 555971851 /nfs/dbraw/zinc/97/18/51/555971851.db2.gz QPFUXAZJAVVLNE-UHFFFAOYSA-N 1 2 483.615 3.856 50 30 JHEALO C[NH+]=C(Nc1ccc(I)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000018141540 556293353 /nfs/dbraw/zinc/29/33/53/556293353.db2.gz DXONJIRUDBPHLY-OAHLLOKOSA-N 1 2 483.306 3.703 50 30 JHEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008694958 569593528 /nfs/dbraw/zinc/59/35/28/569593528.db2.gz PELNAYZRXHVFHB-QFIPXVFZSA-N 1 2 452.551 3.878 50 30 JHEALO CC(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(C(C)C)C1=O ZINC000033724868 569632146 /nfs/dbraw/zinc/63/21/46/569632146.db2.gz DPSVGIPFSZDZTF-UHFFFAOYSA-O 1 2 451.934 3.788 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000085945441 569716703 /nfs/dbraw/zinc/71/67/03/569716703.db2.gz WWOIGFMCPXTAKM-HSZRJFAPSA-N 1 2 477.517 3.578 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1)c1ccc(Br)cc1 ZINC000101062541 569780763 /nfs/dbraw/zinc/78/07/63/569780763.db2.gz CBZGOALPFSATKP-LFVOPCPISA-N 1 2 467.323 3.553 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000101287442 569789523 /nfs/dbraw/zinc/78/95/23/569789523.db2.gz BJAJVTTZEPNNJO-SBXHHDGASA-N 1 2 480.536 3.535 50 30 JHEALO COc1ccc(N2C(=O)C[C@H](SC(=N)N[NH+]=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000102766673 569823133 /nfs/dbraw/zinc/82/31/33/569823133.db2.gz HVPJMPGVPQDOKI-DUHBRZJWSA-N 1 2 465.579 3.740 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102863094 569825239 /nfs/dbraw/zinc/82/52/39/569825239.db2.gz GHROUYLBIBMBIX-SBXHHDGASA-N 1 2 482.552 3.759 50 30 JHEALO CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252679601 570094282 /nfs/dbraw/zinc/09/42/82/570094282.db2.gz OTISSVUPJCZLPE-XEHVSYHUSA-N 1 2 496.652 3.724 50 30 biogenic JHEALO CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252679601 570094283 /nfs/dbraw/zinc/09/42/83/570094283.db2.gz OTISSVUPJCZLPE-XEHVSYHUSA-N 1 2 496.652 3.724 50 30 biogenic JHEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C ZINC000102377713 130124875 /nfs/dbraw/zinc/12/48/75/130124875.db2.gz ZBGPAEXSUIRZBX-NPJIAGGLSA-N 1 2 494.588 3.632 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102517938 130170741 /nfs/dbraw/zinc/17/07/41/130170741.db2.gz GEZOEGAIXJRDLG-VAGBDARLSA-N 1 2 496.991 3.807 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000102529684 130183089 /nfs/dbraw/zinc/18/30/89/130183089.db2.gz QGQKNZQDYFJKCN-NHFXJNLRSA-N 1 2 466.881 3.957 50 30 JHEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F ZINC000102585797 130217174 /nfs/dbraw/zinc/21/71/74/130217174.db2.gz XEBOBEYDURKGRB-MRXKLTBCSA-N 1 2 450.510 3.526 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102737046 130281786 /nfs/dbraw/zinc/28/17/86/130281786.db2.gz SRRBFRJTDOSBMX-KZVIGXRYSA-N 1 2 488.500 3.627 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102737056 130281802 /nfs/dbraw/zinc/28/18/02/130281802.db2.gz SRRBFRJTDOSBMX-FIMCBBJJSA-N 1 2 488.500 3.627 50 30 JHEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009991948 519047116 /nfs/dbraw/zinc/04/71/16/519047116.db2.gz QHZKBYWJSOIASX-VWLOTQADSA-N 1 2 492.572 3.561 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009042599 521238581 /nfs/dbraw/zinc/23/85/81/521238581.db2.gz WNZVDANQWGIUAH-OAQYLSRUSA-N 1 2 451.479 3.552 50 30 JHEALO CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000021046322 521705466 /nfs/dbraw/zinc/70/54/66/521705466.db2.gz PSXUQYCHRLLLDU-UHFFFAOYSA-N 1 2 489.016 3.739 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000009186789 523553046 /nfs/dbraw/zinc/55/30/46/523553046.db2.gz CXQHETMMCSKJMF-QHCPKHFHSA-N 1 2 484.980 3.958 50 30 JHEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000009065090 524021310 /nfs/dbraw/zinc/02/13/10/524021310.db2.gz UIFGZQYAOYZPTE-OAQYLSRUSA-N 1 2 496.951 3.937 50 30 JHEALO COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000009065090 524021314 /nfs/dbraw/zinc/02/13/14/524021314.db2.gz UIFGZQYAOYZPTE-OAQYLSRUSA-N 1 2 496.951 3.937 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009459612 524034142 /nfs/dbraw/zinc/03/41/42/524034142.db2.gz IICPMEWJQNRDTD-XMMPIXPASA-N 1 2 473.529 3.885 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312806 525515345 /nfs/dbraw/zinc/51/53/45/525515345.db2.gz XSWPUZUWJGLBDO-MZNJEOGPSA-N 1 2 496.991 3.964 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000102925917 536566173 /nfs/dbraw/zinc/56/61/73/536566173.db2.gz MHGNMPUQYNDFGK-MRJHHRETSA-N 1 2 496.907 3.965 50 30 JHEALO COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000008744117 554647195 /nfs/dbraw/zinc/64/71/95/554647195.db2.gz OOWKMOOZJSLUKT-JOCHJYFZSA-N 1 2 495.507 3.717 50 30 JHEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000008771925 554671812 /nfs/dbraw/zinc/67/18/12/554671812.db2.gz MMXVTBAFTOHQJW-SZIFGRNDSA-N 1 2 450.510 3.526 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008779524 554676771 /nfs/dbraw/zinc/67/67/71/554676771.db2.gz WGUWFTXLBJXAPB-XMMPIXPASA-N 1 2 464.562 3.694 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1Cl ZINC000008827177 554717073 /nfs/dbraw/zinc/71/70/73/554717073.db2.gz VUFLRTROBJCKJK-QFIPXVFZSA-N 1 2 488.943 3.788 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)c(C)c1 ZINC000008836296 554736120 /nfs/dbraw/zinc/73/61/20/554736120.db2.gz KYBSKEXHVLGIRL-VWLOTQADSA-N 1 2 493.604 3.870 50 30 JHEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008857695 554754333 /nfs/dbraw/zinc/75/43/33/554754333.db2.gz MXXZQJDCHKWAJQ-VWLOTQADSA-N 1 2 476.573 3.860 50 30 JHEALO CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020065115 555624924 /nfs/dbraw/zinc/62/49/24/555624924.db2.gz SSCWNAOMLCYVDJ-HSZRJFAPSA-N 1 2 483.996 3.707 50 30 JHEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020081616 555630509 /nfs/dbraw/zinc/63/05/09/555630509.db2.gz QAWCXHWATWHUIG-DEOSSOPVSA-N 1 2 464.562 3.558 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020081620 555630557 /nfs/dbraw/zinc/63/05/57/555630557.db2.gz QAWCXHWATWHUIG-XMMPIXPASA-N 1 2 464.562 3.558 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020166785 555677774 /nfs/dbraw/zinc/67/77/74/555677774.db2.gz PQYUXGWSXQDFHT-HSZRJFAPSA-N 1 2 468.550 3.677 50 30 JHEALO CC(C)[C@H](NC(=O)Cc1cccc2ccccc21)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000014244166 555745890 /nfs/dbraw/zinc/74/58/90/555745890.db2.gz LXCQUGQXHRNMTI-NDEPHWFRSA-N 1 2 468.601 3.739 50 30 JHEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020264193 555746447 /nfs/dbraw/zinc/74/64/47/555746447.db2.gz QUKHCYBAGYXJJY-HSZRJFAPSA-N 1 2 468.550 3.677 50 30 JHEALO C=CCO[C@@H](C[NH+]1CCN(C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1)c1cccc(OC)c1 ZINC000022667460 555942215 /nfs/dbraw/zinc/94/22/15/555942215.db2.gz JTLUGHNWHOEETC-DEOSSOPVSA-N 1 2 485.581 3.814 50 30 JHEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000013115106 556321657 /nfs/dbraw/zinc/32/16/57/556321657.db2.gz OCJYVEOENNFZGZ-IFMALSPDSA-N 1 2 464.566 3.702 50 30 JHEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000013115106 556321664 /nfs/dbraw/zinc/32/16/64/556321664.db2.gz OCJYVEOENNFZGZ-IFMALSPDSA-N 1 2 464.566 3.702 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000013120459 556333293 /nfs/dbraw/zinc/33/32/93/556333293.db2.gz XRORJBCOFPXTQD-NRFANRHFSA-N 1 2 458.917 3.780 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000096203292 569737279 /nfs/dbraw/zinc/73/72/79/569737279.db2.gz UPMPEUVYSWNZJM-HSZRJFAPSA-N 1 2 491.544 3.968 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cc(OC)ccc2OC)c1 ZINC000096775045 569742842 /nfs/dbraw/zinc/74/28/42/569742842.db2.gz SSYBLNBYGAMYKE-QHCPKHFHSA-N 1 2 477.517 3.578 50 30 JHEALO CCOc1ccc(NC(=NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)NCc2ccncc2)cc1 ZINC000045940116 569840372 /nfs/dbraw/zinc/84/03/72/569840372.db2.gz RNOVCVKOULFZCF-UHFFFAOYSA-N 1 2 473.577 3.711 50 30 JHEALO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257361244 570153875 /nfs/dbraw/zinc/15/38/75/570153875.db2.gz OTISSVUPJCZLPE-VEIGAOSYSA-N 1 2 496.652 3.724 50 30 JHEALO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257361244 570153877 /nfs/dbraw/zinc/15/38/77/570153877.db2.gz OTISSVUPJCZLPE-VEIGAOSYSA-N 1 2 496.652 3.724 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000012601802 195047146 /nfs/dbraw/zinc/04/71/46/195047146.db2.gz YAXBRVAPJQULHJ-RUZDIDTESA-N 1 2 478.589 3.867 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)c1C 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O=C(/C=C/c1cn(C[C@H](O)C[NH+]2CCOCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000019901320 555535359 /nfs/dbraw/zinc/53/53/59/555535359.db2.gz JUERSMYNENOUMR-TYOLEZHBSA-N 1 2 469.379 3.993 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(F)c2)cc1F ZINC000013685084 555578833 /nfs/dbraw/zinc/57/88/33/555578833.db2.gz BCGHJEDEFXOWFV-OAQYLSRUSA-N 1 2 453.445 3.839 50 30 JHEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000020171892 555681100 /nfs/dbraw/zinc/68/11/00/555681100.db2.gz WWMLTKOOGXJNMO-NFPSEPLVSA-N 1 2 450.510 3.526 50 30 JHEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020229364 555719695 /nfs/dbraw/zinc/71/96/95/555719695.db2.gz HBZDACOSHHRLEI-XMMPIXPASA-N 1 2 480.536 3.691 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020265047 555747280 /nfs/dbraw/zinc/74/72/80/555747280.db2.gz GJUBDXXISCFBGB-DEOSSOPVSA-N 1 2 498.576 3.686 50 30 JHEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020265527 555747715 /nfs/dbraw/zinc/74/77/15/555747715.db2.gz PRFFSTDZPHVAPA-XMMPIXPASA-N 1 2 482.552 3.915 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020308982 555765417 /nfs/dbraw/zinc/76/54/17/555765417.db2.gz ZPANSVMHLQDLBA-JOCHJYFZSA-N 1 2 488.968 3.983 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000015934766 556072021 /nfs/dbraw/zinc/07/20/21/556072021.db2.gz OOCSGYWKKWHOTR-MWTRTKDXSA-N 1 2 488.500 3.783 50 30 JHEALO C=CCn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1C1CCCCC1 ZINC000013023649 556212949 /nfs/dbraw/zinc/21/29/49/556212949.db2.gz XIAWLMSQCOZQED-UHFFFAOYSA-N 1 2 469.655 3.753 50 30 JHEALO CCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N[NH+]=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000017780859 556266630 /nfs/dbraw/zinc/26/66/30/556266630.db2.gz DMEURRWKWQIFHP-QZLJHNFXSA-N 1 2 467.595 3.855 50 30 JHEALO N#C[C@H](c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000055412857 569591868 /nfs/dbraw/zinc/59/18/68/569591868.db2.gz RLRBDWXBAXJUOV-RUZDIDTESA-N 1 2 483.597 3.991 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008695049 569593523 /nfs/dbraw/zinc/59/35/23/569593523.db2.gz ABUKRPSUFMURSK-QFIPXVFZSA-N 1 2 454.954 3.949 50 30 JHEALO N#CCCSc1ccc(C(F)(F)F)cc1NC(=O)C[NH+]1CCC(NC(=O)C2CC2)CC1 ZINC000065453173 569675463 /nfs/dbraw/zinc/67/54/63/569675463.db2.gz BFXPZGVDZVIDCP-UHFFFAOYSA-N 1 2 454.518 3.640 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000095346326 569722364 /nfs/dbraw/zinc/72/23/64/569722364.db2.gz SAKZWKIQEYQVEU-OAQYLSRUSA-N 1 2 464.453 3.907 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(C)cc1 ZINC000095483826 569725331 /nfs/dbraw/zinc/72/53/31/569725331.db2.gz MCAJDKSBCIXLFS-HSZRJFAPSA-N 1 2 455.518 3.816 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102870673 569825745 /nfs/dbraw/zinc/82/57/45/569825745.db2.gz XDNOKJRZZBCVLD-WZLGSTDNSA-N 1 2 473.529 3.727 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102870673 569825747 /nfs/dbraw/zinc/82/57/47/569825747.db2.gz XDNOKJRZZBCVLD-WZLGSTDNSA-N 1 2 473.529 3.727 50 30 JHEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccccc3F)oc21 ZINC000102933029 569829060 /nfs/dbraw/zinc/82/90/60/569829060.db2.gz WHNOMLBMOWTYMK-ZHHPLPSFSA-N 1 2 494.519 3.725 50 30 JHEALO Cc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000226758873 570038318 /nfs/dbraw/zinc/03/83/18/570038318.db2.gz CJQSYZWBAUBBSX-OHYPFYFLSA-N 1 2 468.557 3.966 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102368676 130122014 /nfs/dbraw/zinc/12/20/14/130122014.db2.gz ZNHFWJRQCUTAML-IUKMQXEJSA-N 1 2 478.589 3.926 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102507108 130161767 /nfs/dbraw/zinc/16/17/67/130161767.db2.gz MQGUFFUTYFEIIK-NPJIAGGLSA-N 1 2 494.588 3.626 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102733993 130278221 /nfs/dbraw/zinc/27/82/21/130278221.db2.gz SQUALZSYGYMKCZ-AYWGPLOBSA-N 1 2 484.980 3.883 50 30 JHEALO CCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc4c(c3)OCO4)=[NH+]CC)C2=O)cc1 ZINC000102845456 130321520 /nfs/dbraw/zinc/32/15/20/130321520.db2.gz SYOAZPZWFPHCCO-HXUWFJFHSA-N 1 2 455.536 3.866 50 30 JHEALO C=CCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)OCC)=C1C[NH+]1CCC(C(=O)OCC)CC1 ZINC000035991413 518840344 /nfs/dbraw/zinc/84/03/44/518840344.db2.gz BCSAFYKURYHOSV-JOCHJYFZSA-N 1 2 490.000 3.685 50 30 JHEALO C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C1C[NH+]1CCC(C(=O)OCC)CC1 ZINC000035991412 518841046 /nfs/dbraw/zinc/84/10/46/518841046.db2.gz BCSAFYKURYHOSV-QFIPXVFZSA-N 1 2 490.000 3.685 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(F)c1)C[N@@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000043732453 518848813 /nfs/dbraw/zinc/84/88/13/518848813.db2.gz UXQCSAHOXKOJMJ-DQMJNTIXSA-N 1 2 485.581 3.651 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(F)c1)C[N@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000043732453 518848821 /nfs/dbraw/zinc/84/88/21/518848821.db2.gz UXQCSAHOXKOJMJ-DQMJNTIXSA-N 1 2 485.581 3.651 50 30 JHEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000016730604 519048825 /nfs/dbraw/zinc/04/88/25/519048825.db2.gz ZPVYNKGBKFOWAR-VWLOTQADSA-N 1 2 492.572 3.561 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009270739 520419549 /nfs/dbraw/zinc/41/95/49/520419549.db2.gz BECSKHMJMYRUSF-NPJIAGGLSA-N 1 2 494.588 3.628 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009271713 520429892 /nfs/dbraw/zinc/42/98/92/520429892.db2.gz CAOHIBJLMRXHGA-NXLSWJSLSA-N 1 2 464.562 3.619 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(O)c1 ZINC000020309641 523556296 /nfs/dbraw/zinc/55/62/96/523556296.db2.gz HPBWCVBYLFPRRY-LJQANCHMSA-N 1 2 465.333 3.848 50 30 JHEALO COc1ccccc1N1C(=O)C[C@@H](SC(=N)N[NH+]=C(C)C=Cc2ccc(N(C)C)cc2)C1=O ZINC000016677553 524536304 /nfs/dbraw/zinc/53/63/04/524536304.db2.gz UNFZYNUICHEZLF-KNIQAFHWSA-N 1 2 465.579 3.740 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000015924679 524978516 /nfs/dbraw/zinc/97/85/16/524978516.db2.gz BAJGZISMZLHZNS-QMHKHESXSA-N 1 2 488.500 3.783 50 30 JHEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000009110080 526950836 /nfs/dbraw/zinc/95/08/36/526950836.db2.gz BCQBLFCSCYRGBA-GXMDAAQMSA-N 1 2 450.510 3.526 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)cc1Cl ZINC000096299844 535697284 /nfs/dbraw/zinc/69/72/84/535697284.db2.gz BIPLMZBYWXURBX-NRFANRHFSA-N 1 2 466.925 3.999 50 30 JHEALO COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000102698441 536884687 /nfs/dbraw/zinc/88/46/87/536884687.db2.gz JJJXPDOVOKIYKJ-AYWGPLOBSA-N 1 2 491.544 3.729 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000001153943 553917995 /nfs/dbraw/zinc/91/79/95/553917995.db2.gz JLPATMJMTUVGMD-OAQYLSRUSA-N 1 2 465.481 3.708 50 30 JHEALO CCCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(C(=O)OC)cc3)=[NH+]C)C2=O)cc1 ZINC000008456680 554600457 /nfs/dbraw/zinc/60/04/57/554600457.db2.gz NGHDUGGXWVTTED-IBGZPJMESA-N 1 2 455.536 3.534 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008740886 554643263 /nfs/dbraw/zinc/64/32/63/554643263.db2.gz YRSNIFFLDKIIHU-QHCPKHFHSA-N 1 2 460.534 3.626 50 30 JHEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008740886 554643264 /nfs/dbraw/zinc/64/32/64/554643264.db2.gz YRSNIFFLDKIIHU-QHCPKHFHSA-N 1 2 460.534 3.626 50 30 JHEALO COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000008743865 554646868 /nfs/dbraw/zinc/64/68/68/554646868.db2.gz MADUETCEFCBSJO-QHCPKHFHSA-N 1 2 491.544 3.886 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008779528 554676794 /nfs/dbraw/zinc/67/67/94/554676794.db2.gz BEWXIMPODWWIRG-HSZRJFAPSA-N 1 2 468.525 3.525 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1Cl ZINC000008827862 554718103 /nfs/dbraw/zinc/71/81/03/554718103.db2.gz CSUBTQOESPWBTK-FQEVSTJZSA-N 1 2 476.982 3.711 50 30 JHEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000008834925 554733310 /nfs/dbraw/zinc/73/33/10/554733310.db2.gz ODJTXKUTLHPLFW-HSZRJFAPSA-N 1 2 464.493 3.873 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000008837981 554739351 /nfs/dbraw/zinc/73/93/51/554739351.db2.gz LEDBYXHVJKCVLB-XMMPIXPASA-N 1 2 480.536 3.691 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000008859918 554756350 /nfs/dbraw/zinc/75/63/50/554756350.db2.gz LRJNPTLIOCPMFY-QFIPXVFZSA-N 1 2 470.953 3.649 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)c(C)c1 ZINC000008926721 554824077 /nfs/dbraw/zinc/82/40/77/554824077.db2.gz FHWFKKZYPFUSRJ-VWLOTQADSA-N 1 2 493.604 3.870 50 30 JHEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009008058 554862252 /nfs/dbraw/zinc/86/22/52/554862252.db2.gz PKPURWRRKIPYCJ-SBXHHDGASA-N 1 2 480.536 3.535 50 30 JHEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)c1C#N ZINC000009503983 555289271 /nfs/dbraw/zinc/28/92/71/555289271.db2.gz HVUBHWLMWHOEJF-UHFFFAOYSA-N 1 2 475.549 3.613 50 30 JHEALO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(F)c1)C[N@@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000013607241 555531377 /nfs/dbraw/zinc/53/13/77/555531377.db2.gz UXQCSAHOXKOJMJ-GLYQVZKVSA-N 1 2 485.581 3.651 50 30 JHEALO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(F)c1)C[N@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000013607241 555531380 /nfs/dbraw/zinc/53/13/80/555531380.db2.gz UXQCSAHOXKOJMJ-GLYQVZKVSA-N 1 2 485.581 3.651 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000013727670 555601567 /nfs/dbraw/zinc/60/15/67/555601567.db2.gz DRBZTJOPCNYALK-LJQANCHMSA-N 1 2 482.562 3.642 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000013733906 555605145 /nfs/dbraw/zinc/60/51/45/555605145.db2.gz KBKUMCZOSQYKST-LJQANCHMSA-N 1 2 452.536 3.634 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000020064448 555624419 /nfs/dbraw/zinc/62/44/19/555624419.db2.gz XRLNQGFBONWYRI-OAQYLSRUSA-N 1 2 458.917 3.780 50 30 JHEALO COc1c2occc2c(OC)c(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)c1O ZINC000020111738 555649031 /nfs/dbraw/zinc/64/90/31/555649031.db2.gz FVGCOMCGDAVTNK-MLGZCZAZSA-N 1 2 470.478 3.691 50 30 biogenic JHEALO COc1c2occc2c(OC)c(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\O)c1O ZINC000020111738 555649032 /nfs/dbraw/zinc/64/90/32/555649032.db2.gz FVGCOMCGDAVTNK-MLGZCZAZSA-N 1 2 470.478 3.691 50 30 biogenic JHEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020167227 555677680 /nfs/dbraw/zinc/67/76/80/555677680.db2.gz BIGJHHVBMWJSOD-QHCPKHFHSA-N 1 2 479.533 3.512 50 30 JHEALO CC1(C)CC(=O)C2=C(C1)Nc1nc(SCC[NH+]3CCOCC3)[nH]c(=O)c1[C@H]2c1ccc(F)cc1 ZINC000020181730 555689265 /nfs/dbraw/zinc/68/92/65/555689265.db2.gz JESXYHLOSMLRSV-IBGZPJMESA-N 1 2 484.597 3.534 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020218931 555712840 /nfs/dbraw/zinc/71/28/40/555712840.db2.gz FJFVKGRUJJSFGN-CFQHJMILSA-N 1 2 480.561 3.769 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020264543 555746828 /nfs/dbraw/zinc/74/68/28/555746828.db2.gz SSBJLWFZEKARQR-DEOSSOPVSA-N 1 2 482.552 3.915 50 30 JHEALO C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)c1 ZINC000014250986 555753461 /nfs/dbraw/zinc/75/34/61/555753461.db2.gz RWPCQJLOVOPKQZ-UHFFFAOYSA-N 1 2 476.602 3.993 50 30 JHEALO C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020308614 555765075 /nfs/dbraw/zinc/76/50/75/555765075.db2.gz FMDODIFLUKCCIK-VWLOTQADSA-N 1 2 474.557 3.934 50 30 JHEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000012574229 556074670 /nfs/dbraw/zinc/07/46/70/556074670.db2.gz LINVAKODGXNRBJ-IBGZPJMESA-N 1 2 465.333 3.887 50 30 JHEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000018159039 556296281 /nfs/dbraw/zinc/29/62/81/556296281.db2.gz COFITUBMMUDHRV-DEOSSOPVSA-N 1 2 462.546 3.552 50 30 JHEALO C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000018244371 556314818 /nfs/dbraw/zinc/31/48/18/556314818.db2.gz OPAKTYXIBRZSID-IBGZPJMESA-N 1 2 459.594 3.694 50 30 JHEALO CC[N@@H+]1CCc2c(c(CN(CC3CC3)S(=O)(=O)c3ccccc3C#N)nn2-c2ccccc2)C1 ZINC000034762539 569657983 /nfs/dbraw/zinc/65/79/83/569657983.db2.gz RWKCKDKRHLQJFV-UHFFFAOYSA-N 1 2 475.618 3.723 50 30 JHEALO CC[N@H+]1CCc2c(c(CN(CC3CC3)S(=O)(=O)c3ccccc3C#N)nn2-c2ccccc2)C1 ZINC000034762539 569657984 /nfs/dbraw/zinc/65/79/84/569657984.db2.gz RWKCKDKRHLQJFV-UHFFFAOYSA-N 1 2 475.618 3.723 50 30 JHEALO COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095351791 569722729 /nfs/dbraw/zinc/72/27/29/569722729.db2.gz NVYJPDMSHWWYKR-FQEVSTJZSA-N 1 2 453.520 3.630 50 30 JHEALO Cc1ncc(C[NH+]2CCN(CCC#N)CC2)c2cc(-c3cc(=O)oc4cc5c(cc43)OCO5)oc21 ZINC000095478318 569724525 /nfs/dbraw/zinc/72/45/25/569724525.db2.gz RFTBZUYLVMQWOZ-UHFFFAOYSA-N 1 2 472.501 3.670 50 30 JHEALO O=C1/C(=N/c2ccccc2)c2ccccc2N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000100068862 569752343 /nfs/dbraw/zinc/75/23/43/569752343.db2.gz LGYBJDMLXACVHR-BYCLXTJYSA-N 1 2 454.530 3.658 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000101287438 569789478 /nfs/dbraw/zinc/78/94/78/569789478.db2.gz BJAJVTTZEPNNJO-NXLSWJSLSA-N 1 2 480.536 3.535 50 30 JHEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313501 569792267 /nfs/dbraw/zinc/79/22/67/569792267.db2.gz AMKHLFHRBMPLCB-NXLSWJSLSA-N 1 2 473.529 3.969 50 30 JHEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1 ZINC000102169329 569810385 /nfs/dbraw/zinc/81/03/85/569810385.db2.gz UTQNCULHBFVGEH-IUKMQXEJSA-N 1 2 493.604 3.569 50 30 JHEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1 ZINC000102169269 569810408 /nfs/dbraw/zinc/81/04/08/569810408.db2.gz ASJYINSBEJOXTD-NPJIAGGLSA-N 1 2 493.604 3.569 50 30 JHEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102169990 569810548 /nfs/dbraw/zinc/81/05/48/569810548.db2.gz SAGXWDABJZNXGV-NPJIAGGLSA-N 1 2 494.588 3.571 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102862715 569825192 /nfs/dbraw/zinc/82/51/92/569825192.db2.gz ABMFIEXVKIWYSV-AYWGPLOBSA-N 1 2 461.518 3.802 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102862715 569825193 /nfs/dbraw/zinc/82/51/93/569825193.db2.gz ABMFIEXVKIWYSV-AYWGPLOBSA-N 1 2 461.518 3.802 50 30 JHEALO C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253499538 570101006 /nfs/dbraw/zinc/10/10/06/570101006.db2.gz JCZWRYDTPWMMKC-LRZUYYGVSA-N 1 2 454.615 3.765 50 30 biogenic JHEALO C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253499538 570101007 /nfs/dbraw/zinc/10/10/07/570101007.db2.gz JCZWRYDTPWMMKC-LRZUYYGVSA-N 1 2 454.615 3.765 50 30 biogenic JHEALO CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533646 570103273 /nfs/dbraw/zinc/10/32/73/570103273.db2.gz OTISSVUPJCZLPE-PXAIHJKBSA-N 1 2 496.652 3.724 50 30 biogenic JHEALO CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533646 570103274 /nfs/dbraw/zinc/10/32/74/570103274.db2.gz OTISSVUPJCZLPE-PXAIHJKBSA-N 1 2 496.652 3.724 50 30 biogenic JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102369024 130123166 /nfs/dbraw/zinc/12/31/66/130123166.db2.gz QXARCESQXYSPBT-SBXHHDGASA-N 1 2 464.562 3.618 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102482144 130135529 /nfs/dbraw/zinc/13/55/29/130135529.db2.gz PYBVDEXVMMROFT-KZVIGXRYSA-N 1 2 461.493 3.858 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102482144 130135533 /nfs/dbraw/zinc/13/55/33/130135533.db2.gz PYBVDEXVMMROFT-KZVIGXRYSA-N 1 2 461.493 3.858 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102531837 130185325 /nfs/dbraw/zinc/18/53/25/130185325.db2.gz BCHLMQOXOJYPOI-NXLSWJSLSA-N 1 2 491.544 3.811 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102531837 130185328 /nfs/dbraw/zinc/18/53/28/130185328.db2.gz BCHLMQOXOJYPOI-NXLSWJSLSA-N 1 2 491.544 3.811 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(C)cc1 ZINC000102541630 130197403 /nfs/dbraw/zinc/19/74/03/130197403.db2.gz OYONLRBBPXCWSO-COUQNMRISA-N 1 2 455.518 3.660 50 30 JHEALO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102888501 130369787 /nfs/dbraw/zinc/36/97/87/130369787.db2.gz GCSDBYCJVWTXTH-NXLSWJSLSA-N 1 2 473.529 3.729 50 30 JHEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 ZINC000009158124 519762139 /nfs/dbraw/zinc/76/21/39/519762139.db2.gz QPAKVGZTXGTZTL-VWLOTQADSA-N 1 2 494.588 3.728 50 30 JHEALO CCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O ZINC000016570884 521556619 /nfs/dbraw/zinc/55/66/19/521556619.db2.gz INRHFMLROGLKOU-UHFFFAOYSA-O 1 2 469.496 3.899 50 30 JHEALO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000009370653 521590132 /nfs/dbraw/zinc/59/01/32/521590132.db2.gz JUURLUNOTAEEBF-VWLOTQADSA-N 1 2 494.588 3.703 50 30 JHEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020625199 523719459 /nfs/dbraw/zinc/71/94/59/523719459.db2.gz ZPTFREKWDVYJID-ZMOGYAJESA-N 1 2 466.534 3.604 50 30 JHEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccc(C)cc3)oc21 ZINC000009271489 524258087 /nfs/dbraw/zinc/25/80/87/524258087.db2.gz KGWHNQWNXVDBKX-SBXHHDGASA-N 1 2 490.556 3.894 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009291553 524976612 /nfs/dbraw/zinc/97/66/12/524976612.db2.gz PCYMDNFXDMKXEF-QMHKHESXSA-N 1 2 459.502 3.581 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009291553 524976619 /nfs/dbraw/zinc/97/66/19/524976619.db2.gz PCYMDNFXDMKXEF-QMHKHESXSA-N 1 2 459.502 3.581 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009339513 525981610 /nfs/dbraw/zinc/98/16/10/525981610.db2.gz DXXZXWINFQMYBQ-MOBKVPTQSA-N 1 2 454.954 3.792 50 30 JHEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Cl)c2)s1 ZINC000009067455 526688920 /nfs/dbraw/zinc/68/89/20/526688920.db2.gz LAOMFBPXYXNGMW-IBGZPJMESA-N 1 2 475.998 3.714 50 30 JHEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F ZINC000009089202 527628936 /nfs/dbraw/zinc/62/89/36/527628936.db2.gz JQSIIQSSUVBHGJ-UWHSVAFCSA-N 1 2 450.510 3.526 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000102860174 536564291 /nfs/dbraw/zinc/56/42/91/536564291.db2.gz VFPZBCGGDPHGFF-HOGKFDNTSA-N 1 2 488.943 3.632 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000006445671 554539872 /nfs/dbraw/zinc/53/98/72/554539872.db2.gz WOPJQDIOYHFBCY-MRJHHRETSA-N 1 2 458.917 3.623 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000008740954 554643246 /nfs/dbraw/zinc/64/32/46/554643246.db2.gz CAHPKUKEWBCLRQ-DEOSSOPVSA-N 1 2 464.562 3.774 50 30 JHEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008742852 554645346 /nfs/dbraw/zinc/64/53/46/554645346.db2.gz LINVAKODGXNRBJ-LJQANCHMSA-N 1 2 465.333 3.887 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Cl)c1 ZINC000008767897 554668503 /nfs/dbraw/zinc/66/85/03/554668503.db2.gz DDJOBWYESNYZTR-QHCPKHFHSA-N 1 2 494.979 3.597 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000008835885 554735464 /nfs/dbraw/zinc/73/54/64/554735464.db2.gz GGFPSWPBMNGWFX-QHCPKHFHSA-N 1 2 494.979 3.597 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008836221 554736250 /nfs/dbraw/zinc/73/62/50/554736250.db2.gz FSKQTIFUENOKDC-MOBKVPTQSA-N 1 2 499.405 3.902 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008837396 554738384 /nfs/dbraw/zinc/73/83/84/554738384.db2.gz DLOMMWNVKPZXNR-DEOSSOPVSA-N 1 2 474.561 3.719 50 30 JHEALO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008837851 554739097 /nfs/dbraw/zinc/73/90/97/554739097.db2.gz STFJOCHVRAZQHZ-JOCHJYFZSA-N 1 2 465.481 3.708 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000008838147 554739522 /nfs/dbraw/zinc/73/95/22/554739522.db2.gz ZGRNGYXOGJNVNU-DEOSSOPVSA-N 1 2 464.562 3.776 50 30 JHEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008857805 554754535 /nfs/dbraw/zinc/75/45/35/554754535.db2.gz NAPSKZVCSDPLAE-DEOSSOPVSA-N 1 2 464.562 3.774 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000008926704 554824082 /nfs/dbraw/zinc/82/40/82/554824082.db2.gz WTWURCOWZIFSLR-DEOSSOPVSA-N 1 2 464.562 3.613 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000013713917 555591517 /nfs/dbraw/zinc/59/15/17/555591517.db2.gz WFXLRNMNVHWAGT-OAQYLSRUSA-N 1 2 474.941 3.551 50 30 JHEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Br)c1 ZINC000020023740 555601790 /nfs/dbraw/zinc/60/17/90/555601790.db2.gz WAUHLZJQSZWZGM-IBGZPJMESA-N 1 2 491.407 3.811 50 30 JHEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000020167605 555678107 /nfs/dbraw/zinc/67/81/07/555678107.db2.gz FNBMZRBVTKNOGE-HSZRJFAPSA-N 1 2 479.533 3.512 50 30 JHEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020309353 555766123 /nfs/dbraw/zinc/76/61/23/555766123.db2.gz ZQJOMQKZYGTBRU-OAQYLSRUSA-N 1 2 461.474 3.594 50 30 JHEALO COc1ccc(OC)c(C[NH+]2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1 ZINC000022846084 555956487 /nfs/dbraw/zinc/95/64/87/555956487.db2.gz PBIQZLRVQYVFEM-UHFFFAOYSA-N 1 2 468.623 3.662 50 30 JHEALO N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4ccc5c(c4)OCCO5)n[nH]3)cc2)CC1 ZINC000023336670 556046884 /nfs/dbraw/zinc/04/68/84/556046884.db2.gz ILBQCDZUGWAMJU-UHFFFAOYSA-N 1 2 457.534 3.576 50 30 JHEALO N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4ccc5c(c4)OCCO5)[nH]n3)cc2)CC1 ZINC000023336670 556046888 /nfs/dbraw/zinc/04/68/88/556046888.db2.gz ILBQCDZUGWAMJU-UHFFFAOYSA-N 1 2 457.534 3.576 50 30 JHEALO C[N@@H+](Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)C[C@@H]1COc2ccccc2O1 ZINC000023957189 556106615 /nfs/dbraw/zinc/10/66/15/556106615.db2.gz RRNNTCNBAHRTIC-GOSISDBHSA-N 1 2 458.543 3.920 50 30 JHEALO C[N@H+](Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)C[C@@H]1COc2ccccc2O1 ZINC000023957189 556106616 /nfs/dbraw/zinc/10/66/16/556106616.db2.gz RRNNTCNBAHRTIC-GOSISDBHSA-N 1 2 458.543 3.920 50 30 JHEALO Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)CC2)nc(C(C)C)[nH+]1 ZINC000012792327 556113254 /nfs/dbraw/zinc/11/32/54/556113254.db2.gz OAJJSODAYNZTNF-UHFFFAOYSA-N 1 2 455.006 3.939 50 30 JHEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C ZINC000017194804 556238115 /nfs/dbraw/zinc/23/81/15/556238115.db2.gz YOJXTWBPHOWDRZ-RUZDIDTESA-N 1 2 494.588 3.788 50 30 JHEALO COc1cc(/C=C2/Oc3c(c(C)cc(O)c3C[NH+]3CCC4(CC3)OCCO4)C2=O)cc(OC)c1OC ZINC000072238398 569701095 /nfs/dbraw/zinc/70/10/95/569701095.db2.gz RAWNRPFIIWKOEP-UDWIEESQSA-N 1 2 497.544 3.682 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(C)cc1 ZINC000095483827 569725349 /nfs/dbraw/zinc/72/53/49/569725349.db2.gz MCAJDKSBCIXLFS-QHCPKHFHSA-N 1 2 455.518 3.816 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000097966995 569748107 /nfs/dbraw/zinc/74/81/07/569748107.db2.gz CCQCHSLNPQPGDV-JOCHJYFZSA-N 1 2 459.481 3.647 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000097966995 569748108 /nfs/dbraw/zinc/74/81/08/569748108.db2.gz CCQCHSLNPQPGDV-JOCHJYFZSA-N 1 2 459.481 3.647 50 30 JHEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000102170215 569810648 /nfs/dbraw/zinc/81/06/48/569810648.db2.gz MBRRHRZDNOOFNG-ZHHPLPSFSA-N 1 2 484.618 3.927 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102863091 569825273 /nfs/dbraw/zinc/82/52/73/569825273.db2.gz GHROUYLBIBMBIX-NXLSWJSLSA-N 1 2 482.552 3.759 50 30 JHEALO CCOc1ccccc1NC(=NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)NCc1ccncc1 ZINC000045940119 569840331 /nfs/dbraw/zinc/84/03/31/569840331.db2.gz RTBPCWQBHDOUEM-UHFFFAOYSA-N 1 2 473.577 3.711 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102488897 130142808 /nfs/dbraw/zinc/14/28/08/130142808.db2.gz PLXSMGYJFGIUGN-IUKMQXEJSA-N 1 2 494.588 3.546 50 30 JHEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccccc3)oc21 ZINC000102527415 130179536 /nfs/dbraw/zinc/17/95/36/130179536.db2.gz FYHFGRVUDPBNIR-ZHHPLPSFSA-N 1 2 476.529 3.585 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102737049 130281819 /nfs/dbraw/zinc/28/18/19/130281819.db2.gz SRRBFRJTDOSBMX-XTNNDJGYSA-N 1 2 488.500 3.627 50 30 JHEALO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102892642 130374900 /nfs/dbraw/zinc/37/49/00/130374900.db2.gz CFHNBJZRCUSHTA-SBXHHDGASA-N 1 2 489.528 3.565 50 30 JHEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000102926881 130398885 /nfs/dbraw/zinc/39/88/85/130398885.db2.gz ZFAHIWXHNOERDF-OBVHCKHUSA-N 1 2 496.951 3.780 50 30 JHEALO COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000102926881 130398888 /nfs/dbraw/zinc/39/88/88/130398888.db2.gz ZFAHIWXHNOERDF-OBVHCKHUSA-N 1 2 496.951 3.780 50 30 JHEALO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[NH+]1CCC(C(=O)OCC)CC1 ZINC000035991747 518840729 /nfs/dbraw/zinc/84/07/29/518840729.db2.gz CIAARGHREPSIPQ-JOCHJYFZSA-N 1 2 490.000 3.685 50 30 JHEALO C=CCN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1Cl)CC2 ZINC000036038476 518848158 /nfs/dbraw/zinc/84/81/58/518848158.db2.gz RFKPQZWAQFQSNJ-INIZCTEOSA-N 1 2 460.427 3.507 50 30 JHEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009067211 519047308 /nfs/dbraw/zinc/04/73/08/519047308.db2.gz PKPURWRRKIPYCJ-NXLSWJSLSA-N 1 2 480.536 3.535 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020218925 520470518 /nfs/dbraw/zinc/47/05/18/520470518.db2.gz FDGRPXXWSUXYME-ZUCPIXAKSA-N 1 2 480.561 3.769 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000009993579 520874015 /nfs/dbraw/zinc/87/40/15/520874015.db2.gz KIHKUIXOJIOXDA-RUZDIDTESA-N 1 2 494.588 3.703 50 30 JHEALO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000009379697 521590992 /nfs/dbraw/zinc/59/09/92/521590992.db2.gz NVTCCCLMFABLNM-VWLOTQADSA-N 1 2 494.588 3.703 50 30 JHEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)c1 ZINC000006143477 526258110 /nfs/dbraw/zinc/25/81/10/526258110.db2.gz DXINSLKYPIWPAY-QHCPKHFHSA-N 1 2 452.526 3.743 50 30 JHEALO O=C1c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1ccccc1F ZINC000020762431 527122891 /nfs/dbraw/zinc/12/28/91/527122891.db2.gz AEKRMEWPRQCBDC-BUJJAYFHSA-N 1 2 458.489 3.929 50 30 biogenic JHEALO O=C1c2ccc(O)c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1ccccc1F ZINC000020762431 527122900 /nfs/dbraw/zinc/12/29/00/527122900.db2.gz AEKRMEWPRQCBDC-BUJJAYFHSA-N 1 2 458.489 3.929 50 30 biogenic JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000096321737 535696647 /nfs/dbraw/zinc/69/66/47/535696647.db2.gz UPMPEUVYSWNZJM-QHCPKHFHSA-N 1 2 491.544 3.968 50 30 JHEALO COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000001155097 553918759 /nfs/dbraw/zinc/91/87/59/553918759.db2.gz WEBXAQHAQRGVKL-IBGZPJMESA-N 1 2 453.520 3.630 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008817725 554700921 /nfs/dbraw/zinc/70/09/21/554700921.db2.gz GGFPSWPBMNGWFX-HSZRJFAPSA-N 1 2 494.979 3.597 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000008837048 554737531 /nfs/dbraw/zinc/73/75/31/554737531.db2.gz BCZAIHYAFSZQAW-NRFANRHFSA-N 1 2 452.942 3.826 50 30 JHEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008838131 554739563 /nfs/dbraw/zinc/73/95/63/554739563.db2.gz SLUZMANFGYNWBT-VWLOTQADSA-N 1 2 492.572 3.561 50 30 JHEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008857804 554754584 /nfs/dbraw/zinc/75/45/84/554754584.db2.gz NAPSKZVCSDPLAE-XMMPIXPASA-N 1 2 464.562 3.774 50 30 JHEALO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(F)c1 ZINC000013733634 555605126 /nfs/dbraw/zinc/60/51/26/555605126.db2.gz SWFVFLMYHSXXPX-NRFANRHFSA-N 1 2 453.445 3.839 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)CC2)cc1 ZINC000023983946 556112151 /nfs/dbraw/zinc/11/21/51/556112151.db2.gz AXFIBKGHCZRUDB-UHFFFAOYSA-N 1 2 495.612 3.637 50 30 JHEALO C=CCn1c(SCC(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)nnc1-c1ccc(OC)cc1 ZINC000012783753 556112302 /nfs/dbraw/zinc/11/23/02/556112302.db2.gz RKNNOQUDBVYOSG-UHFFFAOYSA-N 1 2 477.634 3.885 50 30 JHEALO C=CCn1c(SCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)nnc1-c1ccoc1C ZINC000027129223 556274348 /nfs/dbraw/zinc/27/43/48/556274348.db2.gz YEQYQQGQIHIMFY-JXMROGBWSA-N 1 2 463.607 3.982 50 30 JHEALO C[NH+](C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1 ZINC000038226716 563133370 /nfs/dbraw/zinc/13/33/70/563133370.db2.gz GUBJNPWVIUFSTR-UHFFFAOYSA-N 1 2 460.582 3.759 50 30 in-vitro JHEALO COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000096024112 569732004 /nfs/dbraw/zinc/73/20/04/569732004.db2.gz QKZYMEWCAFIEDE-QFIPXVFZSA-N 1 2 461.518 3.877 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000096024111 569732033 /nfs/dbraw/zinc/73/20/33/569732033.db2.gz QKZYMEWCAFIEDE-JOCHJYFZSA-N 1 2 461.518 3.877 50 30 JHEALO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(F)c1 ZINC000096101589 569732641 /nfs/dbraw/zinc/73/26/41/569732641.db2.gz SWFVFLMYHSXXPX-OAQYLSRUSA-N 1 2 453.445 3.839 50 30 JHEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000096298278 130052614 /nfs/dbraw/zinc/05/26/14/130052614.db2.gz NFHBIZBUKMPGNB-VOIUYBSRSA-N 1 2 489.528 3.589 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000102369083 130123629 /nfs/dbraw/zinc/12/36/29/130123629.db2.gz OMMADIUOZJUVFV-SBXHHDGASA-N 1 2 482.552 3.757 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102527711 130179882 /nfs/dbraw/zinc/17/98/82/130179882.db2.gz JCJWPJVDTUSIOJ-HOGKFDNTSA-N 1 2 465.506 3.786 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000102717198 130263853 /nfs/dbraw/zinc/26/38/53/130263853.db2.gz ZYEFXNJWGOZANL-HOGKFDNTSA-N 1 2 479.920 3.820 50 30 JHEALO O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102717198 130263854 /nfs/dbraw/zinc/26/38/54/130263854.db2.gz ZYEFXNJWGOZANL-HOGKFDNTSA-N 1 2 479.920 3.820 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)c1C ZINC000102883569 130363863 /nfs/dbraw/zinc/36/38/63/130363863.db2.gz GQAOQYMTLKHMNK-HFEWCJDKSA-N 1 2 494.523 3.656 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)c1C ZINC000102883569 130363867 /nfs/dbraw/zinc/36/38/67/130363867.db2.gz GQAOQYMTLKHMNK-HFEWCJDKSA-N 1 2 494.523 3.656 50 30 JHEALO COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000102891203 130372606 /nfs/dbraw/zinc/37/26/06/130372606.db2.gz NFSXHWIROYFPFS-NPJIAGGLSA-N 1 2 494.588 3.626 50 30 JHEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009991942 519043850 /nfs/dbraw/zinc/04/38/50/519043850.db2.gz QHZKBYWJSOIASX-RUZDIDTESA-N 1 2 492.572 3.561 50 30 JHEALO C=CCn1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nc2sc(C)c(C)c2c1=O ZINC000021866478 519202305 /nfs/dbraw/zinc/20/23/05/519202305.db2.gz WNSASKVSKXVOQB-UHFFFAOYSA-N 1 2 468.648 3.697 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000012382758 519778534 /nfs/dbraw/zinc/77/85/34/519778534.db2.gz QQDAMHTWBNPCMT-XMMPIXPASA-N 1 2 482.552 3.914 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1C ZINC000009993597 520873717 /nfs/dbraw/zinc/87/37/17/520873717.db2.gz RKHYAVHLEFWAPT-DEOSSOPVSA-N 1 2 482.552 3.833 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009380049 521237892 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C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102646177 130229776 /nfs/dbraw/zinc/22/97/76/130229776.db2.gz GEZOEGAIXJRDLG-IYGWJSLMSA-N 1 2 496.991 3.807 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102714178 130260245 /nfs/dbraw/zinc/26/02/45/130260245.db2.gz HCTVBAPCIQYDFG-SBXHHDGASA-N 1 2 489.528 3.565 50 30 JHEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009302135 520465386 /nfs/dbraw/zinc/46/53/86/520465386.db2.gz WDGXYZFFVAVAHP-NPJIAGGLSA-N 1 2 494.588 3.628 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009123622 520843588 /nfs/dbraw/zinc/84/35/88/520843588.db2.gz OJWXTRWRNZVCKK-NPJIAGGLSA-N 1 2 494.588 3.628 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)c1C ZINC000009308703 521359618 /nfs/dbraw/zinc/35/96/18/521359618.db2.gz UIAOBGXOOWAAHZ-QHCPKHFHSA-N 1 2 490.560 3.982 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)c1C ZINC000009308703 521359626 /nfs/dbraw/zinc/35/96/26/521359626.db2.gz UIAOBGXOOWAAHZ-QHCPKHFHSA-N 1 2 490.560 3.982 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016266173 524033597 /nfs/dbraw/zinc/03/35/97/524033597.db2.gz QFDPNPLEWXUUFG-XMMPIXPASA-N 1 2 482.552 3.697 50 30 JHEALO COc1cccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000016247583 524172107 /nfs/dbraw/zinc/17/21/07/524172107.db2.gz JTIUPWLYEJNOSO-DEOSSOPVSA-N 1 2 464.562 3.613 50 30 JHEALO COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(CCC[NH+]3CCOCC3)C4)C2=O)c1 ZINC000020714163 524799868 /nfs/dbraw/zinc/79/98/68/524799868.db2.gz LPLARIPYMGXYSH-IWIPYMOSSA-N 1 2 480.561 3.503 50 30 JHEALO N#Cc1c(=O)[nH]c(SCC(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)nc1-c1ccccc1 ZINC000012376870 526529874 /nfs/dbraw/zinc/52/98/74/526529874.db2.gz CUOQCVDFZPNWOS-UHFFFAOYSA-N 1 2 489.645 3.926 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000009173153 526951749 /nfs/dbraw/zinc/95/17/49/526951749.db2.gz QOBACYUXJDRWJA-JBCNATCCSA-N 1 2 458.917 3.623 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000102534688 536565518 /nfs/dbraw/zinc/56/55/18/536565518.db2.gz ZQAIPTPVZLNABI-YDJIHCHBSA-N 1 2 455.898 3.959 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000000906250 553838418 /nfs/dbraw/zinc/83/84/18/553838418.db2.gz XHFBZLYKFBLITF-FQEVSTJZSA-N 1 2 453.520 3.630 50 30 JHEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1 ZINC000008818301 554701955 /nfs/dbraw/zinc/70/19/55/554701955.db2.gz WENIVGDTEQBBOJ-RUZDIDTESA-N 1 2 493.604 3.725 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008858519 554755481 /nfs/dbraw/zinc/75/54/81/554755481.db2.gz CLNSKUVWZZMSON-RUZDIDTESA-N 1 2 494.588 3.785 50 30 JHEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000008859461 554756047 /nfs/dbraw/zinc/75/60/47/554756047.db2.gz HNLDHPMUPINUBN-IBGZPJMESA-N 1 2 475.998 3.714 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000013427178 555400336 /nfs/dbraw/zinc/40/03/36/555400336.db2.gz RBVBKVOEVUEGBZ-RUZDIDTESA-N 1 2 494.588 3.703 50 30 JHEALO COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1 ZINC000013693470 555588346 /nfs/dbraw/zinc/58/83/46/555588346.db2.gz ODBNZPDJCSGXIS-FQEVSTJZSA-N 1 2 452.898 3.609 50 30 JHEALO Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000020149987 555665723 /nfs/dbraw/zinc/66/57/23/555665723.db2.gz CCUSPNLYQMZXQA-JOCHJYFZSA-N 1 2 450.491 3.635 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020150216 555666619 /nfs/dbraw/zinc/66/66/19/555666619.db2.gz BWDJMNKYICJCNT-DEOSSOPVSA-N 1 2 476.529 3.742 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020171396 555680859 /nfs/dbraw/zinc/68/08/59/555680859.db2.gz HVUDZIFALFQCEY-NRQRNVFDSA-N 1 2 476.573 3.786 50 30 JHEALO CCc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020171771 555681313 /nfs/dbraw/zinc/68/13/13/555681313.db2.gz XDEFRNBFAMKDRD-VFADQQBUSA-N 1 2 460.574 3.949 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020193056 555693875 /nfs/dbraw/zinc/69/38/75/555693875.db2.gz NCYSCQUBSOXUCN-QFIPXVFZSA-N 1 2 499.633 3.849 50 30 JHEALO C=CCNC(=O)C[NH+]1CCN(Cn2nc(-c3ccccc3Cl)n(C3CCCC3)c2=S)CC1 ZINC000023257323 556035950 /nfs/dbraw/zinc/03/59/50/556035950.db2.gz POIZVBXHQHTSIA-UHFFFAOYSA-N 1 2 475.062 3.727 50 30 JHEALO C=CCNC(=S)N1CC[NH+]([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000012560364 556052217 /nfs/dbraw/zinc/05/22/17/556052217.db2.gz RNGULWNDVNHGRR-JWQCQUIFSA-N 1 2 492.670 3.592 50 30 JHEALO C=CCn1c(SCC(=O)NCC(C)(C)[NH+]2CCOCC2)nnc1-c1ccc(Cl)cc1Cl ZINC000024922730 556163091 /nfs/dbraw/zinc/16/30/91/556163091.db2.gz LLCGBZPSMYTAEC-UHFFFAOYSA-N 1 2 484.453 3.757 50 30 JHEALO N#Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 ZINC000029188961 556348935 /nfs/dbraw/zinc/34/89/35/556348935.db2.gz UXWNKZZHGRXVKZ-UHFFFAOYSA-N 1 2 483.597 3.917 50 30 JHEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@@H+]3CCC[C@@H](c4nnc5n4CCCCC5)C3)sc2C1 ZINC000032894950 556525131 /nfs/dbraw/zinc/52/51/31/556525131.db2.gz RRLCMVXGWQTKSY-DLBZAZTESA-N 1 2 452.628 3.881 50 30 JHEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@H+]3CCC[C@@H](c4nnc5n4CCCCC5)C3)sc2C1 ZINC000032894950 556525133 /nfs/dbraw/zinc/52/51/33/556525133.db2.gz RRLCMVXGWQTKSY-DLBZAZTESA-N 1 2 452.628 3.881 50 30 JHEALO C=CC[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)s1 ZINC000008718377 569597105 /nfs/dbraw/zinc/59/71/05/569597105.db2.gz HOFMIGBQHCWYTO-UHFFFAOYSA-N 1 2 454.017 3.813 50 30 JHEALO C=CC[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)s1 ZINC000008718377 569597107 /nfs/dbraw/zinc/59/71/07/569597107.db2.gz HOFMIGBQHCWYTO-UHFFFAOYSA-N 1 2 454.017 3.813 50 30 JHEALO C[N@H+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N ZINC000062413598 569610785 /nfs/dbraw/zinc/61/07/85/569610785.db2.gz AJNNHPDKSHZVAB-QGZVFWFLSA-N 1 2 469.423 3.693 50 30 JHEALO C[N@@H+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N ZINC000062413598 569610786 /nfs/dbraw/zinc/61/07/86/569610786.db2.gz AJNNHPDKSHZVAB-QGZVFWFLSA-N 1 2 469.423 3.693 50 30 JHEALO Cc1cc(C)n(Cc2cccc(C(N)=[NH+]OCC(=O)Nc3ccc(Br)cc3C)c2)n1 ZINC000062581850 569611835 /nfs/dbraw/zinc/61/18/35/569611835.db2.gz JAJAQDFJWPDDCP-UHFFFAOYSA-N 1 2 470.371 3.895 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000085945450 569716717 /nfs/dbraw/zinc/71/67/17/569716717.db2.gz JFADHMBEUJJOCO-HSZRJFAPSA-N 1 2 461.518 3.959 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000085945450 569716718 /nfs/dbraw/zinc/71/67/18/569716718.db2.gz JFADHMBEUJJOCO-HSZRJFAPSA-N 1 2 461.518 3.959 50 30 JHEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000102170073 569810564 /nfs/dbraw/zinc/81/05/64/569810564.db2.gz IEINFSPXWLBMMR-IUKMQXEJSA-N 1 2 478.589 3.865 50 30 JHEALO N#Cc1ccsc1NC(=O)CC[NH+]1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 ZINC000040156929 569821276 /nfs/dbraw/zinc/82/12/76/569821276.db2.gz WWGUIIAUMGKTGR-UHFFFAOYSA-N 1 2 481.582 3.681 50 30 JHEALO CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000096286703 130029674 /nfs/dbraw/zinc/02/96/74/130029674.db2.gz FBZXTCSDQCEXNH-WJACPXSLSA-N 1 2 483.659 3.767 50 30 JHEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102368672 130122100 /nfs/dbraw/zinc/12/21/00/130122100.db2.gz ZNHFWJRQCUTAML-NPJIAGGLSA-N 1 2 478.589 3.926 50 30 JHEALO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102508385 130162620 /nfs/dbraw/zinc/16/26/20/130162620.db2.gz ATHMHWHCEUSLMS-MOBKVPTQSA-N 1 2 465.481 3.551 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000102535221 130189692 /nfs/dbraw/zinc/18/96/92/130189692.db2.gz MOHRPBQYKXBRSS-ZHHPLPSFSA-N 1 2 461.518 3.721 50 30 JHEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F ZINC000102664019 130234798 /nfs/dbraw/zinc/23/47/98/130234798.db2.gz XEBOBEYDURKGRB-NTRWOQCHSA-N 1 2 450.510 3.526 50 30 JHEALO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000102736831 130281002 /nfs/dbraw/zinc/28/10/02/130281002.db2.gz DDAYTTLNSFGJJN-JBCNATCCSA-N 1 2 453.445 3.682 50 30 JHEALO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(F)c1 ZINC000102752191 130291048 /nfs/dbraw/zinc/29/10/48/130291048.db2.gz LMRMNHZXSZFIKK-MRJHHRETSA-N 1 2 453.445 3.682 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102857439 130327169 /nfs/dbraw/zinc/32/71/69/130327169.db2.gz HMCNUSWIHTXPSZ-IUKMQXEJSA-N 1 2 478.589 3.928 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1C ZINC000009994052 519017893 /nfs/dbraw/zinc/01/78/93/519017893.db2.gz NAVDRRYNGXCRMG-VWLOTQADSA-N 1 2 494.563 4.000 50 30 JHEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000020763198 523422713 /nfs/dbraw/zinc/42/27/13/523422713.db2.gz YBRLGEGOMYIAEI-YSPCRFRPSA-N 1 2 470.525 3.798 50 30 biogenic JHEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000020763198 523422729 /nfs/dbraw/zinc/42/27/29/523422729.db2.gz YBRLGEGOMYIAEI-YSPCRFRPSA-N 1 2 470.525 3.798 50 30 biogenic JHEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Br)cc1)O2 ZINC000020519089 523717876 /nfs/dbraw/zinc/71/78/76/523717876.db2.gz GKZZPEURXKQOEZ-MOSHPQCFSA-N 1 2 462.340 3.866 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000015934786 524110532 /nfs/dbraw/zinc/11/05/32/524110532.db2.gz WRZXBIKAFQCUNV-MZNJEOGPSA-N 1 2 473.529 3.884 50 30 JHEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccccc3F)oc21 ZINC000008827238 524258245 /nfs/dbraw/zinc/25/82/45/524258245.db2.gz LVVJYXKFUYIHLM-HSZRJFAPSA-N 1 2 494.519 3.881 50 30 JHEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Br)c1 ZINC000009184943 526950559 /nfs/dbraw/zinc/95/05/59/526950559.db2.gz YZEXPBILHVSSLN-WOOAAIBNSA-N 1 2 491.407 3.655 50 30 JHEALO OCC[NH+]1CCN(c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)CC1 ZINC000012364050 527553985 /nfs/dbraw/zinc/55/39/85/527553985.db2.gz IGVMDPKKARSBBU-LPYMAVHISA-N 1 2 483.204 3.782 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102926321 536563600 /nfs/dbraw/zinc/56/36/00/536563600.db2.gz BPOGRPWRSORVBX-MOBKVPTQSA-N 1 2 488.943 3.632 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(F)c2)cc1F ZINC000102740612 536566286 /nfs/dbraw/zinc/56/62/86/536566286.db2.gz XOABDOPRVMFBAY-MRJHHRETSA-N 1 2 453.445 3.682 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000000906261 553838372 /nfs/dbraw/zinc/83/83/72/553838372.db2.gz XHFBZLYKFBLITF-HXUWFJFHSA-N 1 2 453.520 3.630 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)o2)cc1 ZINC000008858344 554755289 /nfs/dbraw/zinc/75/52/89/554755289.db2.gz JYKKROWTRUEQSO-QHCPKHFHSA-N 1 2 468.550 3.677 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccccc1 ZINC000008871843 554767600 /nfs/dbraw/zinc/76/76/00/554767600.db2.gz LNAFCDIWGBCJCX-OAQYLSRUSA-N 1 2 485.378 3.750 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000013426834 555399965 /nfs/dbraw/zinc/39/99/65/555399965.db2.gz MKKFNRBHCCJTTO-JOCHJYFZSA-N 1 2 470.953 3.649 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019883914 555528075 /nfs/dbraw/zinc/52/80/75/555528075.db2.gz KASJXLWGWBCDPU-QFIPXVFZSA-N 1 2 454.954 3.949 50 30 JHEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Br)c1 ZINC000020023736 555601722 /nfs/dbraw/zinc/60/17/22/555601722.db2.gz WAUHLZJQSZWZGM-LJQANCHMSA-N 1 2 491.407 3.811 50 30 JHEALO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1F ZINC000013728669 555602304 /nfs/dbraw/zinc/60/23/04/555602304.db2.gz HOWMOYSXJNSKBW-NRFANRHFSA-N 1 2 453.445 3.839 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(F)cc1 ZINC000020191642 555692702 /nfs/dbraw/zinc/69/27/02/555692702.db2.gz WDWQYPCIUQTAQA-NRFANRHFSA-N 1 2 458.917 3.780 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020229282 555719783 /nfs/dbraw/zinc/71/97/83/555719783.db2.gz KMGMIPKFEOTXLK-DEOSSOPVSA-N 1 2 464.562 3.776 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000020265284 555747689 /nfs/dbraw/zinc/74/76/89/555747689.db2.gz AGCQEDXCJMPGRZ-XMMPIXPASA-N 1 2 498.576 3.686 50 30 JHEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020309350 555766137 /nfs/dbraw/zinc/76/61/37/555766137.db2.gz ZQJOMQKZYGTBRU-NRFANRHFSA-N 1 2 461.474 3.594 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016729470 556154859 /nfs/dbraw/zinc/15/48/59/556154859.db2.gz XYBDPEHYRPVWSL-XMMPIXPASA-N 1 2 498.551 3.534 50 30 JHEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000013127155 556342697 /nfs/dbraw/zinc/34/26/97/556342697.db2.gz NFHBIZBUKMPGNB-FYSMJZIKSA-N 1 2 489.528 3.589 50 30 JHEALO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC ZINC000019795634 556373982 /nfs/dbraw/zinc/37/39/82/556373982.db2.gz LDTAHRLHGHFHKP-UHFFFAOYSA-N 1 2 469.544 3.958 50 30 in-vitro JHEALO Cc1ccc(Cl)cc1N1CC[NH+](CCN2CC(=O)C(c3nc4ccccc4s3)=C2N)CC1 ZINC000064838194 569637020 /nfs/dbraw/zinc/63/70/20/569637020.db2.gz WBQUBOGQZHBQFI-UHFFFAOYSA-N 1 2 468.026 3.592 50 30 JHEALO O=C(N1CC[NH+](Cc2ccccc2)CC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000098045788 569750020 /nfs/dbraw/zinc/75/00/20/569750020.db2.gz OQVBKNSOJOZLNS-MRXNPFEDSA-N 1 2 450.301 3.526 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102928868 569827303 /nfs/dbraw/zinc/82/73/03/569827303.db2.gz UJJLDAVZBNAMCN-NXLSWJSLSA-N 1 2 460.530 3.885 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)c(C)c1 ZINC000102929125 569827607 /nfs/dbraw/zinc/82/76/07/569827607.db2.gz JMLWFOYAYDKRPK-IUKMQXEJSA-N 1 2 493.604 3.713 50 30 JHEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Cl)c2)s1 ZINC000102930299 569827946 /nfs/dbraw/zinc/82/79/46/569827946.db2.gz LXMYGGXWDHYOMU-WOOAAIBNSA-N 1 2 475.998 3.557 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102930612 569828100 /nfs/dbraw/zinc/82/81/00/569828100.db2.gz PMYCQLYYFPSCBU-AYWGPLOBSA-N 1 2 484.980 3.801 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000102712320 130258543 /nfs/dbraw/zinc/25/85/43/130258543.db2.gz YENCTGNNRZVMNH-NPJIAGGLSA-N 1 2 494.588 3.626 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102737033 130281862 /nfs/dbraw/zinc/28/18/62/130281862.db2.gz JLLNJLVJTQFVEQ-LEQIOXTRSA-N 1 2 488.500 3.627 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)C[N@@H+](C)[C@@]21c2cc(Cl)ccc2N(C)C1=O ZINC000043732367 518848476 /nfs/dbraw/zinc/84/84/76/518848476.db2.gz ABRCIZNUNFFRMD-UJUVCNOISA-N 1 2 474.007 3.619 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)C[N@H+](C)[C@@]21c2cc(Cl)ccc2N(C)C1=O ZINC000043732367 518848486 /nfs/dbraw/zinc/84/84/86/518848486.db2.gz ABRCIZNUNFFRMD-UJUVCNOISA-N 1 2 474.007 3.619 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009274707 519010746 /nfs/dbraw/zinc/01/07/46/519010746.db2.gz MPCXYFUQHDZYMH-IUKMQXEJSA-N 1 2 476.573 3.704 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009274704 519011159 /nfs/dbraw/zinc/01/11/59/519011159.db2.gz MPCXYFUQHDZYMH-NPJIAGGLSA-N 1 2 476.573 3.704 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2OC)cc1 ZINC000020358055 519018584 /nfs/dbraw/zinc/01/85/84/519018584.db2.gz TWAGTYCQBMJSOQ-VWLOTQADSA-N 1 2 492.572 3.561 50 30 JHEALO CCCN1C(=O)C(c2c(=O)n(-c3cccc(Cl)c3)[nH]c2C(C)C)=C([n+]2ccccc2)C1=O ZINC000016570925 521699259 /nfs/dbraw/zinc/69/92/59/521699259.db2.gz JCRBXUXKSOFOTQ-UHFFFAOYSA-O 1 2 451.934 3.789 50 30 JHEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(Br)c1)O2 ZINC000020518225 523718252 /nfs/dbraw/zinc/71/82/52/523718252.db2.gz QNXLLNDCTRBBIK-MOSHPQCFSA-N 1 2 462.340 3.866 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009076478 524033908 /nfs/dbraw/zinc/03/39/08/524033908.db2.gz CYZNBCAFINMUMG-LECAJKHHSA-N 1 2 460.574 3.949 50 30 JHEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccc(F)cc3)oc21 ZINC000009662829 524257756 /nfs/dbraw/zinc/25/77/56/524257756.db2.gz KXSUCYDFXNFNFL-HSZRJFAPSA-N 1 2 494.519 3.881 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009374074 524973677 /nfs/dbraw/zinc/97/36/77/524973677.db2.gz XSWPUZUWJGLBDO-BXKMTCNYSA-N 1 2 496.991 3.964 50 30 JHEALO Cc1ccc(OCC[NH+]2CCN(C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019891814 525418902 /nfs/dbraw/zinc/41/89/02/525418902.db2.gz NSXSXRXNHUGCSE-HSZRJFAPSA-N 1 2 471.601 3.802 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102488891 535417911 /nfs/dbraw/zinc/41/79/11/535417911.db2.gz PLXSMGYJFGIUGN-NPJIAGGLSA-N 1 2 494.588 3.546 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1Cl ZINC000102529426 536563134 /nfs/dbraw/zinc/56/31/34/536563134.db2.gz OXTNHXGPFCCVJQ-MOBKVPTQSA-N 1 2 488.943 3.632 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1Cl ZINC000102529436 536563359 /nfs/dbraw/zinc/56/33/59/536563359.db2.gz OXTNHXGPFCCVJQ-HOGKFDNTSA-N 1 2 488.943 3.632 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000006143986 554509535 /nfs/dbraw/zinc/50/95/35/554509535.db2.gz DQDRQTPFNALQNE-QHCPKHFHSA-N 1 2 468.550 3.676 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008384556 554567558 /nfs/dbraw/zinc/56/75/58/554567558.db2.gz IFXWCYQONDBFMU-XMMPIXPASA-N 1 2 480.536 3.691 50 30 JHEALO COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000008743866 554647050 /nfs/dbraw/zinc/64/70/50/554647050.db2.gz MADUETCEFCBSJO-HSZRJFAPSA-N 1 2 491.544 3.886 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000008858435 554755283 /nfs/dbraw/zinc/75/52/83/554755283.db2.gz WMKPFSFHUIVQPZ-JOCHJYFZSA-N 1 2 470.591 3.838 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008858440 554755590 /nfs/dbraw/zinc/75/55/90/554755590.db2.gz XTMUUNYMVBTAFG-DEOSSOPVSA-N 1 2 482.552 3.915 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000008893312 554781863 /nfs/dbraw/zinc/78/18/63/554781863.db2.gz AFEFBYFNPFLYBF-JOCHJYFZSA-N 1 2 488.943 3.788 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000008893317 554781949 /nfs/dbraw/zinc/78/19/49/554781949.db2.gz AFEFBYFNPFLYBF-QFIPXVFZSA-N 1 2 488.943 3.788 50 30 JHEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)ccc1OCC(C)C ZINC000008926885 554824355 /nfs/dbraw/zinc/82/43/55/554824355.db2.gz IGUADIUNLHTFGY-RUZDIDTESA-N 1 2 493.604 3.725 50 30 JHEALO C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(F)c1)C[N@@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000013607243 555531255 /nfs/dbraw/zinc/53/12/55/555531255.db2.gz UXQCSAHOXKOJMJ-QFWMQHCXSA-N 1 2 485.581 3.651 50 30 JHEALO C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(F)c1)C[N@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000013607243 555531257 /nfs/dbraw/zinc/53/12/57/555531257.db2.gz UXQCSAHOXKOJMJ-QFWMQHCXSA-N 1 2 485.581 3.651 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020150217 555666720 /nfs/dbraw/zinc/66/67/20/555666720.db2.gz BWDJMNKYICJCNT-XMMPIXPASA-N 1 2 476.529 3.742 50 30 JHEALO N#Cc1ccc(OC[C@@H](O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000014044191 555674769 /nfs/dbraw/zinc/67/47/69/555674769.db2.gz CGIMCDMGVVNPOM-OAQYLSRUSA-N 1 2 467.570 3.796 50 30 JHEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020167225 555677781 /nfs/dbraw/zinc/67/77/81/555677781.db2.gz BIGJHHVBMWJSOD-HSZRJFAPSA-N 1 2 479.533 3.512 50 30 JHEALO CC(C)[C@@H](NC(=O)Cc1cccc2ccccc21)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000014244165 555745915 /nfs/dbraw/zinc/74/59/15/555745915.db2.gz LXCQUGQXHRNMTI-MUUNZHRXSA-N 1 2 468.601 3.739 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020264409 555746476 /nfs/dbraw/zinc/74/64/76/555746476.db2.gz VKDBVQCMGKVUOZ-DEOSSOPVSA-N 1 2 498.551 3.534 50 30 JHEALO C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020264669 555746930 /nfs/dbraw/zinc/74/69/30/555746930.db2.gz CQPZLOSHQMKQBK-QFIPXVFZSA-N 1 2 468.575 3.614 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(O)c1 ZINC000020309626 555766923 /nfs/dbraw/zinc/76/69/23/555766923.db2.gz BWWPLEKPHNABMH-JOCHJYFZSA-N 1 2 452.551 3.838 50 30 JHEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)CC1 ZINC000022936036 555988560 /nfs/dbraw/zinc/98/85/60/555988560.db2.gz YSSZKBGWWZNERZ-NHDPSOOVSA-N 1 2 456.926 3.666 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)CC2)cc1 ZINC000023248185 556034106 /nfs/dbraw/zinc/03/41/06/556034106.db2.gz XABGTFJVRBJGEZ-UHFFFAOYSA-N 1 2 456.575 3.919 50 30 JHEALO Cc1ccc(-c2csc3ncn(CC(=O)N4CC[NH+](Cc5ccc(C#N)cc5)CC4)c(=O)c23)cc1 ZINC000012567597 556067185 /nfs/dbraw/zinc/06/71/85/556067185.db2.gz MBILIDNZPKMWCW-UHFFFAOYSA-N 1 2 483.597 3.650 50 30 JHEALO C[N@H+](CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1cccc(Cl)c1Cl ZINC000030595336 556368179 /nfs/dbraw/zinc/36/81/79/556368179.db2.gz XCKUJNIGZCYGJS-UHFFFAOYSA-N 1 2 474.348 3.894 50 30 JHEALO C[N@@H+](CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1cccc(Cl)c1Cl ZINC000030595336 556368182 /nfs/dbraw/zinc/36/81/82/556368182.db2.gz XCKUJNIGZCYGJS-UHFFFAOYSA-N 1 2 474.348 3.894 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000085945442 569716683 /nfs/dbraw/zinc/71/66/83/569716683.db2.gz WWOIGFMCPXTAKM-QHCPKHFHSA-N 1 2 477.517 3.578 50 30 JHEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000087706099 569717999 /nfs/dbraw/zinc/71/79/99/569717999.db2.gz NFHBIZBUKMPGNB-UPCLLVRISA-N 1 2 489.528 3.589 50 30 JHEALO COc1ccccc1N1C(=O)C[C@H](SC(=N)N[NH+]=C(C)C=Cc2ccc(N(C)C)cc2)C1=O ZINC000096544387 569740838 /nfs/dbraw/zinc/74/08/38/569740838.db2.gz UNFZYNUICHEZLF-GAIFXYDUSA-N 1 2 465.579 3.740 50 30 JHEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Br)cc1 ZINC000101072292 569781469 /nfs/dbraw/zinc/78/14/69/569781469.db2.gz IWYAFGIEGIPRFC-LFVOPCPISA-N 1 2 491.407 3.655 50 30 JHEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102169985 569810553 /nfs/dbraw/zinc/81/05/53/569810553.db2.gz SAGXWDABJZNXGV-IUKMQXEJSA-N 1 2 494.588 3.571 50 30 JHEALO Cc1cccc(NC(=NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)NCc2ccncc2)c1C ZINC000045940146 569840336 /nfs/dbraw/zinc/84/03/36/569840336.db2.gz PUBDBKHYDJUNLG-UHFFFAOYSA-N 1 2 457.578 3.929 50 30 JHEALO O=C1c2ccccc2C(=O)C(N2CC[NH+](Cc3ccccc3)CC2)=C1NS(=O)(=O)c1ccccc1 ZINC000104258499 569844193 /nfs/dbraw/zinc/84/41/93/569844193.db2.gz MHBDHDCELWFQEB-COOPMVRXSA-N 1 2 487.581 3.757 50 30 JHEALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2cccc(C#N)c2)cn3C2CC2)CC1 ZINC000051364285 569852197 /nfs/dbraw/zinc/85/21/97/569852197.db2.gz KVZTWLLAWJKJFJ-UHFFFAOYSA-N 1 2 474.536 3.846 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccco1)C[N@@H+](C)[C@]21c2cc(Cl)ccc2N(C)C1=O ZINC000106021867 569853756 /nfs/dbraw/zinc/85/37/56/569853756.db2.gz ABRCIZNUNFFRMD-UZQPLGKSSA-N 1 2 474.007 3.619 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccco1)C[N@H+](C)[C@]21c2cc(Cl)ccc2N(C)C1=O ZINC000106021867 569853757 /nfs/dbraw/zinc/85/37/57/569853757.db2.gz ABRCIZNUNFFRMD-UZQPLGKSSA-N 1 2 474.007 3.619 50 30 JHEALO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000012683167 195085016 /nfs/dbraw/zinc/08/50/16/195085016.db2.gz VQAYURQLGPLVGY-UHFFFAOYSA-N 1 2 463.541 3.524 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374257 130124608 /nfs/dbraw/zinc/12/46/08/130124608.db2.gz SMRNYCUZCLOWLY-ZHHPLPSFSA-N 1 2 468.550 3.519 50 30 JHEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102374214 130124616 /nfs/dbraw/zinc/12/46/16/130124616.db2.gz OOVOVGTWBHLTMK-NXLSWJSLSA-N 1 2 482.552 3.757 50 30 JHEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OC(C)C ZINC000102377711 130124846 /nfs/dbraw/zinc/12/48/46/130124846.db2.gz ZBGPAEXSUIRZBX-IUKMQXEJSA-N 1 2 494.588 3.632 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102714180 130260186 /nfs/dbraw/zinc/26/01/86/130260186.db2.gz HCTVBAPCIQYDFG-NXLSWJSLSA-N 1 2 489.528 3.565 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771152 130295433 /nfs/dbraw/zinc/29/54/33/130295433.db2.gz ZVUYFBHLURVUES-YJBPAFNHSA-N 1 2 486.572 3.785 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771152 130295436 /nfs/dbraw/zinc/29/54/36/130295436.db2.gz ZVUYFBHLURVUES-YJBPAFNHSA-N 1 2 486.572 3.785 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000009271520 520420028 /nfs/dbraw/zinc/42/00/28/520420028.db2.gz KJQHHJOHMWQEJK-SBXHHDGASA-N 1 2 498.576 3.529 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009275724 520470356 /nfs/dbraw/zinc/47/03/56/520470356.db2.gz BFMKGOXAIXDABG-AYWGPLOBSA-N 1 2 468.550 3.521 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000009192999 520857663 /nfs/dbraw/zinc/85/76/63/520857663.db2.gz UTCNDRZYWRCUON-DEOSSOPVSA-N 1 2 479.577 3.561 50 30 JHEALO COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000020763243 521936135 /nfs/dbraw/zinc/93/61/35/521936135.db2.gz IPJONUOGMNCCPI-NSPHSRALSA-N 1 2 498.535 3.576 50 30 biogenic JHEALO COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000020763243 521936139 /nfs/dbraw/zinc/93/61/39/521936139.db2.gz IPJONUOGMNCCPI-NSPHSRALSA-N 1 2 498.535 3.576 50 30 biogenic JHEALO CN(C)c1ccc(C=[NH+]NC(=N)S[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000006135773 522134015 /nfs/dbraw/zinc/13/40/15/522134015.db2.gz HLQLUCNFMBPXSS-SCWWFSKWSA-N 1 2 464.378 3.983 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000009046315 523369252 /nfs/dbraw/zinc/36/92/52/523369252.db2.gz OEIWUMHGTFBZRV-ZHHPLPSFSA-N 1 2 484.980 3.801 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009362775 524033512 /nfs/dbraw/zinc/03/35/12/524033512.db2.gz STBQSLJZYVBNNG-RUZDIDTESA-N 1 2 478.589 3.867 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015924932 525222631 /nfs/dbraw/zinc/22/26/31/525222631.db2.gz RAZSEGIFXYCEOW-MZNJEOGPSA-N 1 2 473.529 3.884 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015924932 525222639 /nfs/dbraw/zinc/22/26/39/525222639.db2.gz RAZSEGIFXYCEOW-MZNJEOGPSA-N 1 2 473.529 3.884 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000009241615 525386584 /nfs/dbraw/zinc/38/65/84/525386584.db2.gz BGUGBIQIHKXLRC-QHCPKHFHSA-N 1 2 461.518 3.877 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009361144 525515005 /nfs/dbraw/zinc/51/50/05/525515005.db2.gz DRLJJKOSLPYWIF-IQGLISFBSA-N 1 2 486.572 3.941 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009361144 525515009 /nfs/dbraw/zinc/51/50/09/525515009.db2.gz DRLJJKOSLPYWIF-IQGLISFBSA-N 1 2 486.572 3.941 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000015924681 525517556 /nfs/dbraw/zinc/51/75/56/525517556.db2.gz BAJGZISMZLHZNS-MWTRTKDXSA-N 1 2 488.500 3.783 50 30 JHEALO COc1cccc(NC(=S)N/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)c1 ZINC000002923709 526206464 /nfs/dbraw/zinc/20/64/64/526206464.db2.gz DEHCQXMWEAFAHN-COOPMVRXSA-N 1 2 471.586 3.748 50 30 JHEALO COc1cccc(NC(=S)N/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)c1 ZINC000002923709 526206473 /nfs/dbraw/zinc/20/64/73/526206473.db2.gz DEHCQXMWEAFAHN-COOPMVRXSA-N 1 2 471.586 3.748 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102520216 536564353 /nfs/dbraw/zinc/56/43/53/536564353.db2.gz IXAQRZNILVMBQL-ZHHPLPSFSA-N 1 2 484.980 3.801 50 30 JHEALO CN(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000000703012 553762089 /nfs/dbraw/zinc/76/20/89/553762089.db2.gz SAKDWMONCJEBDM-RUZDIDTESA-N 1 2 489.572 3.799 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1Cl ZINC000008827176 554717044 /nfs/dbraw/zinc/71/70/44/554717044.db2.gz VUFLRTROBJCKJK-JOCHJYFZSA-N 1 2 488.943 3.788 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000008837980 554739337 /nfs/dbraw/zinc/73/93/37/554739337.db2.gz LEDBYXHVJKCVLB-DEOSSOPVSA-N 1 2 480.536 3.691 50 30 JHEALO N#Cc1c2c(c(-c3ccccc3)nc1N1CC[NH+](CC(=O)NCCc3ccccc3)CC1)CCC2 ZINC000013609962 555533739 /nfs/dbraw/zinc/53/37/39/555533739.db2.gz XOMOFPMSGDRLPI-UHFFFAOYSA-N 1 2 465.601 3.590 50 30 JHEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020193112 555694330 /nfs/dbraw/zinc/69/43/30/555694330.db2.gz WFPVPLHYXPOCOH-RUZDIDTESA-N 1 2 492.572 3.839 50 30 JHEALO COc1cc2nc(SCC#N)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000020216214 555712130 /nfs/dbraw/zinc/71/21/30/555712130.db2.gz YQXYHOGEAPXHET-UHFFFAOYSA-N 1 2 459.535 3.811 50 30 JHEALO N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCCCn1cc[nH+]c1 ZINC000015838493 556022080 /nfs/dbraw/zinc/02/20/80/556022080.db2.gz TTWGTRQKVHWPQJ-UHFFFAOYSA-N 1 2 488.573 3.659 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000015934765 556072182 /nfs/dbraw/zinc/07/21/82/556072182.db2.gz OOCSGYWKKWHOTR-QMHKHESXSA-N 1 2 488.500 3.783 50 30 JHEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F ZINC000013081150 556278758 /nfs/dbraw/zinc/27/87/58/556278758.db2.gz IXDARFCLWSGHLM-QHCPKHFHSA-N 1 2 464.493 3.873 50 30 JHEALO C=CCSc1nc2ccccc2n1C[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000089643278 569719429 /nfs/dbraw/zinc/71/94/29/569719429.db2.gz PQQPYYANHKJZRB-UHFFFAOYSA-N 1 2 456.637 3.895 50 30 JHEALO C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](CCN2CCOCC2)Cc2cccc(OC)c2OC)o1 ZINC000036202321 569757014 /nfs/dbraw/zinc/75/70/14/569757014.db2.gz FZEDRNRHFADDDI-UHFFFAOYSA-N 1 2 470.610 3.971 50 30 JHEALO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](CCN2CCOCC2)Cc2cccc(OC)c2OC)o1 ZINC000036202321 569757015 /nfs/dbraw/zinc/75/70/15/569757015.db2.gz FZEDRNRHFADDDI-UHFFFAOYSA-N 1 2 470.610 3.971 50 30 JHEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000101313321 569792057 /nfs/dbraw/zinc/79/20/57/569792057.db2.gz ZRKIGVASKVMMFI-NPJIAGGLSA-N 1 2 476.573 3.704 50 30 JHEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000102175638 569810854 /nfs/dbraw/zinc/81/08/54/569810854.db2.gz KCYNNDKDKZFJDM-NPJIAGGLSA-N 1 2 493.604 3.569 50 30 JHEALO O=C1c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2O/C1=C\c1ccccc1F ZINC000217538186 569880280 /nfs/dbraw/zinc/88/02/80/569880280.db2.gz AEKRMEWPRQCBDC-GALHACMUSA-N 1 2 458.489 3.929 50 30 JHEALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/Cc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253530755 570102970 /nfs/dbraw/zinc/10/29/70/570102970.db2.gz XHCMFPDIAHSYCE-YMLOCLEUSA-N 1 2 493.644 3.970 50 30 biogenic JHEALO CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533648 570103315 /nfs/dbraw/zinc/10/33/15/570103315.db2.gz OTISSVUPJCZLPE-UDJHPYLYSA-N 1 2 496.652 3.724 50 30 biogenic JHEALO CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533648 570103316 /nfs/dbraw/zinc/10/33/16/570103316.db2.gz OTISSVUPJCZLPE-UDJHPYLYSA-N 1 2 496.652 3.724 50 30 biogenic JHEALO COc1ccc(N2CC[NH+](CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)cc1 ZINC000058173626 195371113 /nfs/dbraw/zinc/37/11/13/195371113.db2.gz TUJJNAFIRDMNQH-UHFFFAOYSA-N 1 2 457.578 3.794 50 30 JHEALO COc1cccc(N2CC[NH+](CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)c1 ZINC000058173695 195371487 /nfs/dbraw/zinc/37/14/87/195371487.db2.gz AYBXDURFGOAJJI-UHFFFAOYSA-N 1 2 457.578 3.794 50 30 JHEALO COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000096319216 130064251 /nfs/dbraw/zinc/06/42/51/130064251.db2.gz WAVWWXUQAKMERX-LJQANCHMSA-N 1 2 452.536 3.634 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000102369207 130123611 /nfs/dbraw/zinc/12/36/11/130123611.db2.gz HNZSQIKDJQLNRG-HOGKFDNTSA-N 1 2 470.591 3.679 50 30 JHEALO CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102547170 130201580 /nfs/dbraw/zinc/20/15/80/130201580.db2.gz FEOWMFDDINMKAQ-AYWGPLOBSA-N 1 2 452.526 3.532 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000102562703 130210764 /nfs/dbraw/zinc/21/07/64/130210764.db2.gz DLKXHWXSADNOSV-HOGKFDNTSA-N 1 2 479.920 3.820 50 30 JHEALO O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Cl)c1 ZINC000102562703 130210766 /nfs/dbraw/zinc/21/07/66/130210766.db2.gz DLKXHWXSADNOSV-HOGKFDNTSA-N 1 2 479.920 3.820 50 30 JHEALO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102892644 130374840 /nfs/dbraw/zinc/37/48/40/130374840.db2.gz CFHNBJZRCUSHTA-NXLSWJSLSA-N 1 2 489.528 3.565 50 30 JHEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1 ZINC000102925910 130396782 /nfs/dbraw/zinc/39/67/82/130396782.db2.gz HAYVRGCWSIIHSF-MRJHHRETSA-N 1 2 452.532 3.638 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009210237 520857828 /nfs/dbraw/zinc/85/78/28/520857828.db2.gz IPJUHDGEERCOTA-RUZDIDTESA-N 1 2 494.588 3.872 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000009122225 520874771 /nfs/dbraw/zinc/87/47/71/520874771.db2.gz CHBIMIDSNPOLCT-XMMPIXPASA-N 1 2 491.544 3.968 50 30 JHEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000016741269 520895111 /nfs/dbraw/zinc/89/51/11/520895111.db2.gz QTMCVZKOLVVFDU-XMMPIXPASA-N 1 2 498.576 3.768 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000009177859 521232907 /nfs/dbraw/zinc/23/29/07/521232907.db2.gz VWDHQFWFYSUEOR-NPJIAGGLSA-N 1 2 494.588 3.628 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)c1C ZINC000009160750 521360907 /nfs/dbraw/zinc/36/09/07/521360907.db2.gz XOJGFDICABVXEC-QFIPXVFZSA-N 1 2 494.523 3.812 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)c1C ZINC000009160750 521360917 /nfs/dbraw/zinc/36/09/17/521360917.db2.gz XOJGFDICABVXEC-QFIPXVFZSA-N 1 2 494.523 3.812 50 30 JHEALO COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000013551844 522954715 /nfs/dbraw/zinc/95/47/15/522954715.db2.gz DQQISZOLMWDDDG-QFIPXVFZSA-N 1 2 477.517 3.578 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009271234 523373913 /nfs/dbraw/zinc/37/39/13/523373913.db2.gz IGUHMCSUWYYFSO-IUKMQXEJSA-N 1 2 494.588 3.626 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C ZINC000009086325 523552851 /nfs/dbraw/zinc/55/28/51/523552851.db2.gz JZSCUQHRSCAMHF-DEOSSOPVSA-N 1 2 464.562 3.613 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000009241617 525218277 /nfs/dbraw/zinc/21/82/77/525218277.db2.gz BGUGBIQIHKXLRC-HSZRJFAPSA-N 1 2 461.518 3.877 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1F ZINC000102754558 536565199 /nfs/dbraw/zinc/56/51/99/536565199.db2.gz SWOGMNWGBAVLBD-MRJHHRETSA-N 1 2 453.445 3.682 50 30 JHEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1F ZINC000102754558 536565202 /nfs/dbraw/zinc/56/52/02/536565202.db2.gz SWOGMNWGBAVLBD-MRJHHRETSA-N 1 2 453.445 3.682 50 30 JHEALO COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000008744118 554647261 /nfs/dbraw/zinc/64/72/61/554647261.db2.gz OOWKMOOZJSLUKT-QFIPXVFZSA-N 1 2 495.507 3.717 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000008838148 554739548 /nfs/dbraw/zinc/73/95/48/554739548.db2.gz ZGRNGYXOGJNVNU-XMMPIXPASA-N 1 2 464.562 3.776 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000008858436 554755217 /nfs/dbraw/zinc/75/52/17/554755217.db2.gz WMKPFSFHUIVQPZ-QFIPXVFZSA-N 1 2 470.591 3.838 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000008859843 554756319 /nfs/dbraw/zinc/75/63/19/554756319.db2.gz KVIUBNMELUYZBH-RUZDIDTESA-N 1 2 494.588 3.785 50 30 JHEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1 ZINC000008905439 554799960 /nfs/dbraw/zinc/79/99/60/554799960.db2.gz GSUDRZSQEPAZSH-GOSISDBHSA-N 1 2 456.296 3.907 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1 ZINC000008926682 554823660 /nfs/dbraw/zinc/82/36/60/554823660.db2.gz SKSUAJXTEQQENE-RUZDIDTESA-N 1 2 494.563 4.000 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1C ZINC000013427159 555400315 /nfs/dbraw/zinc/40/03/15/555400315.db2.gz HVAOKSBLRWJPAD-VWLOTQADSA-N 1 2 476.573 3.860 50 30 JHEALO COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000013727666 555601619 /nfs/dbraw/zinc/60/16/19/555601619.db2.gz DRBZTJOPCNYALK-IBGZPJMESA-N 1 2 482.562 3.642 50 30 JHEALO COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000020101045 555633750 /nfs/dbraw/zinc/63/37/50/555633750.db2.gz FBHUPXVGOVSZSQ-QFIPXVFZSA-N 1 2 470.953 3.649 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020233302 555724273 /nfs/dbraw/zinc/72/42/73/555724273.db2.gz CQUCJIYOHGWOOZ-RUZDIDTESA-N 1 2 494.588 3.785 50 30 JHEALO C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000024147981 556124546 /nfs/dbraw/zinc/12/45/46/556124546.db2.gz OISSTHKSSLVDRT-XMMPIXPASA-N 1 2 478.520 3.764 50 30 JHEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F ZINC000018169158 556297572 /nfs/dbraw/zinc/29/75/72/556297572.db2.gz IXDARFCLWSGHLM-HSZRJFAPSA-N 1 2 464.493 3.873 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000013120458 556333196 /nfs/dbraw/zinc/33/31/96/556333196.db2.gz XRORJBCOFPXTQD-OAQYLSRUSA-N 1 2 458.917 3.780 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000095351789 569722638 /nfs/dbraw/zinc/72/26/38/569722638.db2.gz LAWLMBBLGIKZDM-FQEVSTJZSA-N 1 2 450.426 3.599 50 30 JHEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095483300 569725150 /nfs/dbraw/zinc/72/51/50/569725150.db2.gz MQUNNVUIRQJBKQ-HSZRJFAPSA-N 1 2 459.502 3.631 50 30 JHEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095483300 569725151 /nfs/dbraw/zinc/72/51/51/569725151.db2.gz MQUNNVUIRQJBKQ-HSZRJFAPSA-N 1 2 459.502 3.631 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)cc1Cl ZINC000095948599 569731370 /nfs/dbraw/zinc/73/13/70/569731370.db2.gz FUSVVWLSYADYAJ-NRFANRHFSA-N 1 2 466.925 3.999 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1F ZINC000096101598 569732734 /nfs/dbraw/zinc/73/27/34/569732734.db2.gz BQKVTWUOAZBTPB-NRFANRHFSA-N 1 2 453.445 3.839 50 30 JHEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1F ZINC000096101598 569732735 /nfs/dbraw/zinc/73/27/35/569732735.db2.gz BQKVTWUOAZBTPB-NRFANRHFSA-N 1 2 453.445 3.839 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000102932681 569828807 /nfs/dbraw/zinc/82/88/07/569828807.db2.gz FXVHJHBLNHGXDM-MOBKVPTQSA-N 1 2 470.591 3.681 50 30 JHEALO Cc1c(/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000104431163 569845763 /nfs/dbraw/zinc/84/57/63/569845763.db2.gz GZAPMUZDOBIISJ-IKPAITLHSA-N 1 2 477.568 3.968 50 30 JHEALO Cc1c(/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000104431163 569845764 /nfs/dbraw/zinc/84/57/64/569845764.db2.gz GZAPMUZDOBIISJ-IKPAITLHSA-N 1 2 477.568 3.968 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)C[N@@H+](C)[C@]21c2cc(Cl)ccc2N(C)C1=O ZINC000106021871 569853735 /nfs/dbraw/zinc/85/37/35/569853735.db2.gz ABRCIZNUNFFRMD-KBJGYGKASA-N 1 2 474.007 3.619 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)C[N@H+](C)[C@]21c2cc(Cl)ccc2N(C)C1=O ZINC000106021871 569853736 /nfs/dbraw/zinc/85/37/36/569853736.db2.gz ABRCIZNUNFFRMD-KBJGYGKASA-N 1 2 474.007 3.619 50 30 JHEALO COc1ccc(N2C(=O)C[C@@H](SC(=N)N[NH+]=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000252609826 570086057 /nfs/dbraw/zinc/08/60/57/570086057.db2.gz HVPJMPGVPQDOKI-JBTIRSSRSA-N 1 2 465.579 3.740 50 30 JHEALO C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252694332 570094695 /nfs/dbraw/zinc/09/46/95/570094695.db2.gz JCZWRYDTPWMMKC-MFSXDZKJSA-N 1 2 454.615 3.765 50 30 biogenic JHEALO C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252694332 570094697 /nfs/dbraw/zinc/09/46/97/570094697.db2.gz JCZWRYDTPWMMKC-MFSXDZKJSA-N 1 2 454.615 3.765 50 30 biogenic JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000012615844 195054884 /nfs/dbraw/zinc/05/48/84/195054884.db2.gz CXQHETMMCSKJMF-HSZRJFAPSA-N 1 2 484.980 3.958 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102494055 130148857 /nfs/dbraw/zinc/14/88/57/130148857.db2.gz ZEGGJFQGZJZFCT-IUKMQXEJSA-N 1 2 494.588 3.628 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102515230 130168734 /nfs/dbraw/zinc/16/87/34/130168734.db2.gz LUKUZVAHHWCKLS-NPJIAGGLSA-N 1 2 478.589 3.710 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102531828 130185351 /nfs/dbraw/zinc/18/53/51/130185351.db2.gz BCHLMQOXOJYPOI-SBXHHDGASA-N 1 2 491.544 3.811 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102531828 130185352 /nfs/dbraw/zinc/18/53/52/130185352.db2.gz BCHLMQOXOJYPOI-SBXHHDGASA-N 1 2 491.544 3.811 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771154 130295956 /nfs/dbraw/zinc/29/59/56/130295956.db2.gz ZVUYFBHLURVUES-CRJQIMHWSA-N 1 2 486.572 3.785 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771154 130295961 /nfs/dbraw/zinc/29/59/61/130295961.db2.gz ZVUYFBHLURVUES-CRJQIMHWSA-N 1 2 486.572 3.785 50 30 JHEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)c1C ZINC000102926878 130398809 /nfs/dbraw/zinc/39/88/09/130398809.db2.gz ZFAHIWXHNOERDF-PGVNHDJNSA-N 1 2 496.951 3.780 50 30 JHEALO COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)c1C ZINC000102926878 130398811 /nfs/dbraw/zinc/39/88/11/130398811.db2.gz ZFAHIWXHNOERDF-PGVNHDJNSA-N 1 2 496.951 3.780 50 30 JHEALO C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000016742314 519049149 /nfs/dbraw/zinc/04/91/49/519049149.db2.gz IFQKDXXZUQNUEZ-VWLOTQADSA-N 1 2 490.556 3.634 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000009043885 521233946 /nfs/dbraw/zinc/23/39/46/521233946.db2.gz PENCPUIDTKIESG-SBXHHDGASA-N 1 2 498.576 3.529 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009076096 521265256 /nfs/dbraw/zinc/26/52/56/521265256.db2.gz SGDUVRSVDCGJHA-BULTVDLSSA-N 1 2 476.573 3.786 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)c1C ZINC000009160163 521361346 /nfs/dbraw/zinc/36/13/46/521361346.db2.gz LVVUUKPTMCCADF-JOCHJYFZSA-N 1 2 476.533 3.673 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)c1C ZINC000009160163 521361352 /nfs/dbraw/zinc/36/13/52/521361352.db2.gz LVVUUKPTMCCADF-JOCHJYFZSA-N 1 2 476.533 3.673 50 30 JHEALO CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000015786612 521705374 /nfs/dbraw/zinc/70/53/74/521705374.db2.gz HURXNFSBPDXKIX-UHFFFAOYSA-N 1 2 489.016 3.739 50 30 JHEALO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000102926722 535545286 /nfs/dbraw/zinc/54/52/86/535545286.db2.gz FIKOGAUVBIHJIR-NPJIAGGLSA-N 1 2 494.588 3.546 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102520205 536564206 /nfs/dbraw/zinc/56/42/06/536564206.db2.gz IXAQRZNILVMBQL-AYWGPLOBSA-N 1 2 484.980 3.801 50 30 JHEALO COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000102697167 536884952 /nfs/dbraw/zinc/88/49/52/536884952.db2.gz LXHDOSVPFDOSLF-MOBKVPTQSA-N 1 2 495.507 3.560 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 ZINC000002501448 554229364 /nfs/dbraw/zinc/22/93/64/554229364.db2.gz NHMDSPLTPGUCHX-NRFANRHFSA-N 1 2 465.893 3.934 50 30 JHEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002501448 554229365 /nfs/dbraw/zinc/22/93/65/554229365.db2.gz NHMDSPLTPGUCHX-NRFANRHFSA-N 1 2 465.893 3.934 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008384559 554567615 /nfs/dbraw/zinc/56/76/15/554567615.db2.gz IFXWCYQONDBFMU-DEOSSOPVSA-N 1 2 480.536 3.691 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008779204 554676251 /nfs/dbraw/zinc/67/62/51/554676251.db2.gz QCVYIQYSWYIUTQ-XMMPIXPASA-N 1 2 482.552 3.914 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008836264 554736144 /nfs/dbraw/zinc/73/61/44/554736144.db2.gz VTTFRRYCNJJGOT-DEOSSOPVSA-N 1 2 491.544 3.968 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008836264 554736147 /nfs/dbraw/zinc/73/61/47/554736147.db2.gz VTTFRRYCNJJGOT-DEOSSOPVSA-N 1 2 491.544 3.968 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008859844 554756365 /nfs/dbraw/zinc/75/63/65/554756365.db2.gz KVIUBNMELUYZBH-VWLOTQADSA-N 1 2 494.588 3.785 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008893562 554782579 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/nfs/dbraw/zinc/52/84/62/555528462.db2.gz PTMWIGIWLVSQCP-NRFANRHFSA-N 1 2 485.924 3.549 50 30 JHEALO N#Cc1c2c(c(-c3ccccc3)nc1N1CC[NH+](CC(=O)NCc3ccccc3)CC1)CCC2 ZINC000013609842 555533451 /nfs/dbraw/zinc/53/34/51/555533451.db2.gz MFHIHYRCVIAHQH-UHFFFAOYSA-N 1 2 451.574 3.547 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(Cc3nc(=O)c4c(-c5ccc(F)cc5)csc4[nH]3)CC2)cc1 ZINC000022226116 555885578 /nfs/dbraw/zinc/88/55/78/555885578.db2.gz UXYANABWRXULHP-UHFFFAOYSA-N 1 2 459.550 3.980 50 30 JHEALO C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000024147977 556124446 /nfs/dbraw/zinc/12/44/46/556124446.db2.gz OISSTHKSSLVDRT-DEOSSOPVSA-N 1 2 478.520 3.764 50 30 JHEALO C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000025052509 556175267 /nfs/dbraw/zinc/17/52/67/556175267.db2.gz YCTFTTGQIKSBON-UHFFFAOYSA-N 1 2 495.624 3.927 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000017138534 556224402 /nfs/dbraw/zinc/22/44/02/556224402.db2.gz ORZCSGVZPMCBKW-VWLOTQADSA-N 1 2 494.588 3.783 50 30 JHEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@]23c2ccccc2N(CCC)C3=O)cc1 ZINC000027988042 556311379 /nfs/dbraw/zinc/31/13/79/556311379.db2.gz ZYNUZQSEBFSRPS-NDEPHWFRSA-N 1 2 491.588 3.526 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@]23c2ccccc2N(CCC)C3=O)cc1 ZINC000027988042 556311382 /nfs/dbraw/zinc/31/13/82/556311382.db2.gz ZYNUZQSEBFSRPS-NDEPHWFRSA-N 1 2 491.588 3.526 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(Cc3nnc(C(=O)Nc4ccc(Cl)cc4)s3)CC2)cc1 ZINC000032850964 556510945 /nfs/dbraw/zinc/51/09/45/556510945.db2.gz LSVLJEGQFOOTFH-UHFFFAOYSA-N 1 2 452.971 3.633 50 30 JHEALO N#C[C@@H](c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000055412859 569591918 /nfs/dbraw/zinc/59/19/18/569591918.db2.gz RLRBDWXBAXJUOV-VWLOTQADSA-N 1 2 483.597 3.991 50 30 JHEALO C=CC[N@@H+]1CCc2c(c(CN(CCOC)C(=O)C3CCCC3)nn2-c2ccccc2OC)C1 ZINC000034762120 569657901 /nfs/dbraw/zinc/65/79/01/569657901.db2.gz GGVIXEMGSHRYBO-UHFFFAOYSA-N 1 2 452.599 3.590 50 30 JHEALO C=CC[N@H+]1CCc2c(c(CN(CCOC)C(=O)C3CCCC3)nn2-c2ccccc2OC)C1 ZINC000034762120 569657902 /nfs/dbraw/zinc/65/79/02/569657902.db2.gz GGVIXEMGSHRYBO-UHFFFAOYSA-N 1 2 452.599 3.590 50 30 JHEALO C=CCSc1nc2ccccc2n1C[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000089624071 569719092 /nfs/dbraw/zinc/71/90/92/569719092.db2.gz GFPLXRNGMBBHDE-UHFFFAOYSA-N 1 2 456.637 3.895 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000094988290 569721441 /nfs/dbraw/zinc/72/14/41/569721441.db2.gz FZJJGHPHYXHDRU-WAIKUNEKSA-N 1 2 459.502 3.581 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000094988290 569721442 /nfs/dbraw/zinc/72/14/42/569721442.db2.gz FZJJGHPHYXHDRU-WAIKUNEKSA-N 1 2 459.502 3.581 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000095393473 569722929 /nfs/dbraw/zinc/72/29/29/569722929.db2.gz LKLXWIJYCMRKGV-HSZRJFAPSA-N 1 2 461.518 3.877 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000095393473 569722930 /nfs/dbraw/zinc/72/29/30/569722930.db2.gz LKLXWIJYCMRKGV-HSZRJFAPSA-N 1 2 461.518 3.877 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000095875806 569729321 /nfs/dbraw/zinc/72/93/21/569729321.db2.gz VFJVKBJGCPBUKJ-OAQYLSRUSA-N 1 2 464.453 3.907 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000096101544 569732679 /nfs/dbraw/zinc/73/26/79/569732679.db2.gz UXZCKXGFZPZHDP-HSZRJFAPSA-N 1 2 477.517 3.578 50 30 JHEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102930302 569828111 /nfs/dbraw/zinc/82/81/11/569828111.db2.gz LXMYGGXWDHYOMU-LFVOPCPISA-N 1 2 475.998 3.557 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000009176312 124040252 /nfs/dbraw/zinc/04/02/52/124040252.db2.gz PENCPUIDTKIESG-NXLSWJSLSA-N 1 2 498.576 3.529 50 30 JHEALO 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Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000017123459 556220245 /nfs/dbraw/zinc/22/02/45/556220245.db2.gz FZIBXIDOEBWECC-RUZDIDTESA-N 1 2 493.604 3.725 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000095346327 569722360 /nfs/dbraw/zinc/72/23/60/569722360.db2.gz SAKZWKIQEYQVEU-NRFANRHFSA-N 1 2 464.453 3.907 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000095875807 569729342 /nfs/dbraw/zinc/72/93/42/569729342.db2.gz VFJVKBJGCPBUKJ-NRFANRHFSA-N 1 2 464.453 3.907 50 30 JHEALO CCOC(=O)C(=CNNc1nc(C(F)(F)F)cc(-c2ccc(OC)c(OC)c2)[nH+]1)C(C)=O ZINC000102013951 569809089 /nfs/dbraw/zinc/80/90/89/569809089.db2.gz DDAUGZQGBGLJOT-XCCUDKMUSA-N 1 2 454.405 3.972 50 30 JHEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3ccccc3F)oc21 ZINC000102933027 569829024 /nfs/dbraw/zinc/82/90/24/569829024.db2.gz WHNOMLBMOWTYMK-AYWGPLOBSA-N 1 2 494.519 3.725 50 30 JHEALO 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UXUMWOUPRMFDLK-UHFFFAOYSA-N 1 2 457.534 3.666 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009271712 520419265 /nfs/dbraw/zinc/41/92/65/520419265.db2.gz CAOHIBJLMRXHGA-SBXHHDGASA-N 1 2 464.562 3.619 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000009046316 523374378 /nfs/dbraw/zinc/37/43/78/523374378.db2.gz OEIWUMHGTFBZRV-AYWGPLOBSA-N 1 2 484.980 3.801 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2Cl)cc1 ZINC000009186713 523552049 /nfs/dbraw/zinc/55/20/49/523552049.db2.gz CRUYEMASNWMCIT-JOCHJYFZSA-N 1 2 470.953 3.649 50 30 JHEALO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009236581 524167970 /nfs/dbraw/zinc/16/79/70/524167970.db2.gz MRHHBQWHBSXOEX-NXLSWJSLSA-N 1 2 476.529 3.585 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009291552 525514895 /nfs/dbraw/zinc/51/48/95/525514895.db2.gz PCYMDNFXDMKXEF-WAIKUNEKSA-N 1 2 459.502 3.581 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009291552 525514907 /nfs/dbraw/zinc/51/49/07/525514907.db2.gz PCYMDNFXDMKXEF-WAIKUNEKSA-N 1 2 459.502 3.581 50 30 JHEALO CN(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000000703011 553761985 /nfs/dbraw/zinc/76/19/85/553761985.db2.gz SAKDWMONCJEBDM-VWLOTQADSA-N 1 2 489.572 3.799 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000008740955 554643229 /nfs/dbraw/zinc/64/32/29/554643229.db2.gz CAHPKUKEWBCLRQ-XMMPIXPASA-N 1 2 464.562 3.774 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1C ZINC000008897725 554787969 /nfs/dbraw/zinc/78/79/69/554787969.db2.gz JPDUTAGFYYURPQ-RUZDIDTESA-N 1 2 493.604 3.870 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000008919918 554816699 /nfs/dbraw/zinc/81/66/99/554816699.db2.gz KEGMQZVKAWCVQU-NPJIAGGLSA-N 1 2 478.589 3.963 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1C ZINC000008926829 554824228 /nfs/dbraw/zinc/82/42/28/554824228.db2.gz CJZHRRSTRDZFRJ-DEOSSOPVSA-N 1 2 464.562 3.694 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)c(OC)c1 ZINC000013723324 555598740 /nfs/dbraw/zinc/59/87/40/555598740.db2.gz WWFPKKWKOFVAAN-HXUWFJFHSA-N 1 2 453.520 3.630 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020264387 555746523 /nfs/dbraw/zinc/74/65/23/555746523.db2.gz PXEPHGDFNOZJRL-QFIPXVFZSA-N 1 2 470.591 3.838 50 30 JHEALO C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020264666 555746875 /nfs/dbraw/zinc/74/68/75/555746875.db2.gz CQPZLOSHQMKQBK-JOCHJYFZSA-N 1 2 468.575 3.614 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020310419 555768725 /nfs/dbraw/zinc/76/87/25/555768725.db2.gz ZCWFQIIRQMEYMP-RUZDIDTESA-N 1 2 494.588 3.790 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1 ZINC000023796964 556088573 /nfs/dbraw/zinc/08/85/73/556088573.db2.gz FGQRUJJWJBETIK-UHFFFAOYSA-N 1 2 462.557 3.823 50 30 JHEALO CCCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccc4c(c3)OCO4)=[NH+]CC)C2=O)cc1 ZINC000018145459 556293961 /nfs/dbraw/zinc/29/39/61/556293961.db2.gz SYOAZPZWFPHCCO-FQEVSTJZSA-N 1 2 455.536 3.866 50 30 JHEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@@H+]3CCC[C@H](c4nnc5n4CCCCC5)C3)sc2C1 ZINC000034890400 569669270 /nfs/dbraw/zinc/66/92/70/569669270.db2.gz RRLCMVXGWQTKSY-IRXDYDNUSA-N 1 2 452.628 3.881 50 30 JHEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[N@H+]3CCC[C@H](c4nnc5n4CCCCC5)C3)sc2C1 ZINC000034890400 569669271 /nfs/dbraw/zinc/66/92/71/569669271.db2.gz RRLCMVXGWQTKSY-IRXDYDNUSA-N 1 2 452.628 3.881 50 30 JHEALO NC(=[NH+]OCC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(-n2cnc3ccccc32)nc1 ZINC000065623058 569676433 /nfs/dbraw/zinc/67/64/33/569676433.db2.gz BQDZUOMYXCEEMI-UHFFFAOYSA-N 1 2 454.412 3.715 50 30 JHEALO N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000035600993 569705455 /nfs/dbraw/zinc/70/54/55/569705455.db2.gz MKNYREOBLSFNLI-UHFFFAOYSA-N 1 2 454.939 3.910 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000095346322 569722443 /nfs/dbraw/zinc/72/24/43/569722443.db2.gz CXCDSEIHHHPNBZ-NRFANRHFSA-N 1 2 480.452 3.608 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000095351788 569722645 /nfs/dbraw/zinc/72/26/45/569722645.db2.gz LAWLMBBLGIKZDM-HXUWFJFHSA-N 1 2 450.426 3.599 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000101287987 569789672 /nfs/dbraw/zinc/78/96/72/569789672.db2.gz QHHPNQIEJKBARV-NXLSWJSLSA-N 1 2 480.536 3.535 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)cc1 ZINC000040161004 569822805 /nfs/dbraw/zinc/82/28/05/569822805.db2.gz WBJBVNCLEJIOIM-RUZDIDTESA-N 1 2 497.624 3.787 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)o2)cc1 ZINC000102862833 569825265 /nfs/dbraw/zinc/82/52/65/569825265.db2.gz QDDBRAIIPNYGOP-ZHHPLPSFSA-N 1 2 468.550 3.521 50 30 JHEALO COc1ccc(C)cc1NC(=NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)NCc1ccncc1 ZINC000045940149 569840328 /nfs/dbraw/zinc/84/03/28/569840328.db2.gz KKEOKAJIKYKGQR-UHFFFAOYSA-N 1 2 473.577 3.629 50 30 JHEALO C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252694333 570094688 /nfs/dbraw/zinc/09/46/88/570094688.db2.gz JCZWRYDTPWMMKC-QUNZTZMLSA-N 1 2 454.615 3.765 50 30 biogenic JHEALO C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252694333 570094689 /nfs/dbraw/zinc/09/46/89/570094689.db2.gz JCZWRYDTPWMMKC-QUNZTZMLSA-N 1 2 454.615 3.765 50 30 biogenic JHEALO CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102501590 130155517 /nfs/dbraw/zinc/15/55/17/130155517.db2.gz RBCOVIBVXVTVLF-ZHHPLPSFSA-N 1 2 483.996 3.550 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccncc2)cc1Cl ZINC000102522543 130174973 /nfs/dbraw/zinc/17/49/73/130174973.db2.gz NCBBVLWXFOUYQG-JBCNATCCSA-N 1 2 466.925 3.842 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102698314 130244862 /nfs/dbraw/zinc/24/48/62/130244862.db2.gz PJQWCRHTGAPTSB-ZHHPLPSFSA-N 1 2 461.518 3.802 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102698314 130244865 /nfs/dbraw/zinc/24/48/65/130244865.db2.gz PJQWCRHTGAPTSB-ZHHPLPSFSA-N 1 2 461.518 3.802 50 30 JHEALO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1F ZINC000102746177 130287436 /nfs/dbraw/zinc/28/74/36/130287436.db2.gz URWYXTZEXVNWHJ-JBCNATCCSA-N 1 2 453.445 3.682 50 30 JHEALO C#CCOC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207128 518305980 /nfs/dbraw/zinc/30/59/80/518305980.db2.gz HXOGRLAOXNATSH-FQEVSTJZSA-N 1 2 489.597 3.673 50 30 JHEALO C#CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207128 518305986 /nfs/dbraw/zinc/30/59/86/518305986.db2.gz HXOGRLAOXNATSH-FQEVSTJZSA-N 1 2 489.597 3.673 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000012382759 519778561 /nfs/dbraw/zinc/77/85/61/519778561.db2.gz QQDAMHTWBNPCMT-DEOSSOPVSA-N 1 2 482.552 3.914 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000009008578 520430121 /nfs/dbraw/zinc/43/01/21/520430121.db2.gz IIQIXLJHRPZECL-IUKMQXEJSA-N 1 2 494.588 3.628 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009271543 520469629 /nfs/dbraw/zinc/46/96/29/520469629.db2.gz XHHWGKADPUIAAM-NXLSWJSLSA-N 1 2 482.552 3.759 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000009292895 521269195 /nfs/dbraw/zinc/26/91/95/521269195.db2.gz LGEGDUIPAWBGOV-QFIPXVFZSA-N 1 2 465.506 3.942 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1F ZINC000016731333 523555973 /nfs/dbraw/zinc/55/59/73/523555973.db2.gz ZUGVOPIZOFLPDE-OAQYLSRUSA-N 1 2 453.445 3.839 50 30 JHEALO COc1ccc(CNC(=O)CSc2nc3c(cc2C#N)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000033317830 524053053 /nfs/dbraw/zinc/05/30/53/524053053.db2.gz NZONGBORKZBNBK-UHFFFAOYSA-N 1 2 458.587 3.929 50 30 JHEALO COc1ccc(CNC(=O)CSc2nc3c(cc2C#N)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000033317830 524053058 /nfs/dbraw/zinc/05/30/58/524053058.db2.gz NZONGBORKZBNBK-UHFFFAOYSA-N 1 2 458.587 3.929 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008779529 554676788 /nfs/dbraw/zinc/67/67/88/554676788.db2.gz BEWXIMPODWWIRG-QHCPKHFHSA-N 1 2 468.525 3.525 50 30 JHEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1 ZINC000008818300 554701993 /nfs/dbraw/zinc/70/19/93/554701993.db2.gz WENIVGDTEQBBOJ-VWLOTQADSA-N 1 2 493.604 3.725 50 30 JHEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008902268 554796136 /nfs/dbraw/zinc/79/61/36/554796136.db2.gz ORMIVQYUMICWPY-MOBKVPTQSA-N 1 2 470.591 3.679 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)c1C ZINC000008904955 554799272 /nfs/dbraw/zinc/79/92/72/554799272.db2.gz KVWCGXGGIFCLOX-JOCHJYFZSA-N 1 2 494.523 3.812 50 30 JHEALO CCOC(=O)c1c(/N=C/c2cc(I)ccc2O)sc2c1CC[N@H+](C)C2 ZINC000008951253 554833879 /nfs/dbraw/zinc/83/38/79/554833879.db2.gz NSEHEEXPVXRLTG-AWQFTUOYSA-N 1 2 470.332 3.974 50 30 JHEALO CCOC(=O)c1c(/N=C/c2cc(I)ccc2O)sc2c1CC[N@@H+](C)C2 ZINC000008951253 554833882 /nfs/dbraw/zinc/83/38/82/554833882.db2.gz NSEHEEXPVXRLTG-AWQFTUOYSA-N 1 2 470.332 3.974 50 30 JHEALO COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000013733903 555605134 /nfs/dbraw/zinc/60/51/34/555605134.db2.gz KBKUMCZOSQYKST-IBGZPJMESA-N 1 2 452.536 3.634 50 30 JHEALO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020132440 555657007 /nfs/dbraw/zinc/65/70/07/555657007.db2.gz LUJBINAWIPTVCG-DEOSSOPVSA-N 1 2 476.529 3.742 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020227681 555718019 /nfs/dbraw/zinc/71/80/19/555718019.db2.gz YZCRSTHWDHEASP-DEOSSOPVSA-N 1 2 464.562 3.776 50 30 JHEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020264476 555746550 /nfs/dbraw/zinc/74/65/50/555746550.db2.gz VPPDDUYVRJFBER-DEOSSOPVSA-N 1 2 480.536 3.691 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020265050 555747332 /nfs/dbraw/zinc/74/73/32/555747332.db2.gz GJUBDXXISCFBGB-XMMPIXPASA-N 1 2 498.576 3.686 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020308957 555765411 /nfs/dbraw/zinc/76/54/11/555765411.db2.gz CVTINSVBHVMUEM-NRFANRHFSA-N 1 2 458.942 3.974 50 30 JHEALO CCOC(=O)c1c2cc(O)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCN(CC#N)CC1 ZINC000019371069 556346840 /nfs/dbraw/zinc/34/68/40/556346840.db2.gz OLGQPIYPTODGCW-UHFFFAOYSA-N 1 2 497.393 3.916 50 30 JHEALO CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccccc2)C1=O ZINC000034746683 569655727 /nfs/dbraw/zinc/65/57/27/569655727.db2.gz NKOISDZEMQTIIO-UHFFFAOYSA-O 1 2 469.496 3.899 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)cc1Cl ZINC000095006830 569721516 /nfs/dbraw/zinc/72/15/16/569721516.db2.gz VBRUNNWDFLQBQD-FQEVSTJZSA-N 1 2 452.898 3.609 50 30 JHEALO C[N@H+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N ZINC000095349813 569722415 /nfs/dbraw/zinc/72/24/15/569722415.db2.gz AJNNHPDKSHZVAB-KRWDZBQOSA-N 1 2 469.423 3.693 50 30 JHEALO C[N@@H+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N ZINC000095349813 569722417 /nfs/dbraw/zinc/72/24/17/569722417.db2.gz AJNNHPDKSHZVAB-KRWDZBQOSA-N 1 2 469.423 3.693 50 30 JHEALO CCCc1nc(N2CC[NH+](CC(=O)N[C@H](C)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000097513864 569745368 /nfs/dbraw/zinc/74/53/68/569745368.db2.gz BYCHIQZVRIVGJC-OAQYLSRUSA-N 1 2 489.664 3.626 50 30 JHEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Br)cc1 ZINC000101072290 569781444 /nfs/dbraw/zinc/78/14/44/569781444.db2.gz IWYAFGIEGIPRFC-WOOAAIBNSA-N 1 2 491.407 3.655 50 30 JHEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1 ZINC000101101153 569782832 /nfs/dbraw/zinc/78/28/32/569782832.db2.gz NCAKETLXUASTAZ-GHNGSUTGSA-N 1 2 456.296 3.751 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102862713 569825151 /nfs/dbraw/zinc/82/51/51/569825151.db2.gz ABMFIEXVKIWYSV-ZHHPLPSFSA-N 1 2 461.518 3.802 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102862713 569825152 /nfs/dbraw/zinc/82/51/52/569825152.db2.gz ABMFIEXVKIWYSV-ZHHPLPSFSA-N 1 2 461.518 3.802 50 30 JHEALO COc1ccc(N2C(=O)C[C@H](SC(=N)N[NH+]=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000252609828 570085979 /nfs/dbraw/zinc/08/59/79/570085979.db2.gz HVPJMPGVPQDOKI-SQCSAPHISA-N 1 2 465.579 3.740 50 30 JHEALO COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000096319217 130064259 /nfs/dbraw/zinc/06/42/59/130064259.db2.gz WAVWWXUQAKMERX-IBGZPJMESA-N 1 2 452.536 3.634 50 30 JHEALO O=C(/C=C\c1cn(C[C@H](O)C[NH+]2CCOCC2)c2ccccc12)c1ccc(Br)cc1 ZINC000096498654 130108108 /nfs/dbraw/zinc/10/81/08/130108108.db2.gz JUERSMYNENOUMR-PWYGHMFVSA-N 1 2 469.379 3.993 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)cc1Cl ZINC000102524771 130177020 /nfs/dbraw/zinc/17/70/20/130177020.db2.gz HAKPPBXQCZEERA-MRJHHRETSA-N 1 2 466.925 3.842 50 30 JHEALO COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000102697164 130243625 /nfs/dbraw/zinc/24/36/25/130243625.db2.gz LXHDOSVPFDOSLF-HOGKFDNTSA-N 1 2 495.507 3.560 50 30 JHEALO 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CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000013427180 555400290 /nfs/dbraw/zinc/40/02/90/555400290.db2.gz RBVBKVOEVUEGBZ-VWLOTQADSA-N 1 2 494.588 3.703 50 30 JHEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020193109 555694377 /nfs/dbraw/zinc/69/43/77/555694377.db2.gz WFPVPLHYXPOCOH-VWLOTQADSA-N 1 2 492.572 3.839 50 30 JHEALO C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020219653 555715198 /nfs/dbraw/zinc/71/51/98/555715198.db2.gz BKIRLRRJQGLMNR-XMMPIXPASA-N 1 2 460.530 3.625 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020228122 555718692 /nfs/dbraw/zinc/71/86/92/555718692.db2.gz RAAGRJQGMDWAQV-RUZDIDTESA-N 1 2 494.588 3.783 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020229859 555720369 /nfs/dbraw/zinc/72/03/69/555720369.db2.gz JMWQVQFXTZBHTF-VWLOTQADSA-N 1 2 494.588 3.785 50 30 JHEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020309340 555765980 /nfs/dbraw/zinc/76/59/80/555765980.db2.gz SBUHOMMDGJAFPB-NRFANRHFSA-N 1 2 461.474 3.594 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000022888059 555963408 /nfs/dbraw/zinc/96/34/08/555963408.db2.gz DHJMIBIJXTXGHT-UHFFFAOYSA-N 1 2 472.549 3.965 50 30 JHEALO C=CCO[C@H](C[NH+]1CCN(S(=O)(=O)c2ccc(OC(F)F)cc2)CC1)c1cccc(OC)c1 ZINC000023305135 556039607 /nfs/dbraw/zinc/03/96/07/556039607.db2.gz XLPZLADVIANUPV-JOCHJYFZSA-N 1 2 482.549 3.547 50 30 JHEALO N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cn2)cc1 ZINC000023329490 556042313 /nfs/dbraw/zinc/04/23/13/556042313.db2.gz IWIPPBCWPLDDLY-UHFFFAOYSA-N 1 2 464.616 3.752 50 30 JHEALO COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000015934783 556071946 /nfs/dbraw/zinc/07/19/46/556071946.db2.gz WRZXBIKAFQCUNV-XDHUDOTRSA-N 1 2 473.529 3.884 50 30 JHEALO 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C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101286984 569789200 /nfs/dbraw/zinc/78/92/00/569789200.db2.gz DZBZWTQELGOVIC-ZHHPLPSFSA-N 1 2 488.500 3.868 50 30 JHEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000102175634 569810865 /nfs/dbraw/zinc/81/08/65/569810865.db2.gz KCYNNDKDKZFJDM-IUKMQXEJSA-N 1 2 493.604 3.569 50 30 JHEALO COc1cc(C(N)=[NH+]OCC(=O)Nc2ccc(Br)c(C)c2)ccc1OC(F)F ZINC000039969545 569812688 /nfs/dbraw/zinc/81/26/88/569812688.db2.gz JSYIQVFWSRLESE-UHFFFAOYSA-N 1 2 458.259 3.643 50 30 JHEALO Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102928865 569827346 /nfs/dbraw/zinc/82/73/46/569827346.db2.gz UJJLDAVZBNAMCN-SBXHHDGASA-N 1 2 460.530 3.885 50 30 JHEALO Cc1ccc(NC(=NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)NCc2ccncc2)cc1C ZINC000045940512 569840419 /nfs/dbraw/zinc/84/04/19/569840419.db2.gz WKNTVPMKHRKXDM-UHFFFAOYSA-N 1 2 457.578 3.929 50 30 JHEALO 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CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009236049 520467259 /nfs/dbraw/zinc/46/72/59/520467259.db2.gz TWMVTPNDIRDMIG-HOGKFDNTSA-N 1 2 470.591 3.681 50 30 JHEALO CCOc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000026532810 520781056 /nfs/dbraw/zinc/78/10/56/520781056.db2.gz UIRHIZZHNGHCFW-DEOSSOPVSA-N 1 2 498.551 3.539 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000009122224 520874815 /nfs/dbraw/zinc/87/48/15/520874815.db2.gz CHBIMIDSNPOLCT-DEOSSOPVSA-N 1 2 491.544 3.968 50 30 JHEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)ccc2OC)O3)CC1 ZINC000020663661 521686908 /nfs/dbraw/zinc/68/69/08/521686908.db2.gz JHEQSJCRVRXAPE-BKUYFWCQSA-N 1 2 473.367 3.917 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1F ZINC000016731336 523556776 /nfs/dbraw/zinc/55/67/76/523556776.db2.gz ZUGVOPIZOFLPDE-NRFANRHFSA-N 1 2 453.445 3.839 50 30 JHEALO 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O=C(C#Cc1ccccc1)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000015003902 527663875 /nfs/dbraw/zinc/66/38/75/527663875.db2.gz KFJKNCOTQGEGPO-LDOPOZNOSA-N 1 2 467.613 3.524 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000102925919 536565866 /nfs/dbraw/zinc/56/58/66/536565866.db2.gz MHGNMPUQYNDFGK-JBCNATCCSA-N 1 2 496.907 3.965 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008779525 554676873 /nfs/dbraw/zinc/67/68/73/554676873.db2.gz WGUWFTXLBJXAPB-DEOSSOPVSA-N 1 2 464.562 3.694 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008837397 554738414 /nfs/dbraw/zinc/73/84/14/554738414.db2.gz DLOMMWNVKPZXNR-XMMPIXPASA-N 1 2 474.561 3.719 50 30 JHEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008857983 554754511 /nfs/dbraw/zinc/75/45/11/554754511.db2.gz GPQLTRWAYFYBIP-DEOSSOPVSA-N 1 2 482.552 3.914 50 30 JHEALO 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CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019938394 555556235 /nfs/dbraw/zinc/55/62/35/555556235.db2.gz ZFGFESKVQAVVQI-QFIPXVFZSA-N 1 2 470.591 3.838 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000020064450 555624489 /nfs/dbraw/zinc/62/44/89/555624489.db2.gz XRLNQGFBONWYRI-NRFANRHFSA-N 1 2 458.917 3.780 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000020263578 555745812 /nfs/dbraw/zinc/74/58/12/555745812.db2.gz MRQWFPGJZOMUKZ-RUZDIDTESA-N 1 2 494.588 3.785 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(O)c1 ZINC000020309643 555767033 /nfs/dbraw/zinc/76/70/33/555767033.db2.gz HPBWCVBYLFPRRY-IBGZPJMESA-N 1 2 465.333 3.848 50 30 JHEALO Cc1ccc(N(CCC#N)C(=O)C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1C ZINC000025152418 556193399 /nfs/dbraw/zinc/19/33/99/556193399.db2.gz YFCJBULAGUTXQL-UHFFFAOYSA-N 1 2 461.562 3.916 50 30 JHEALO C[NH+]=C(Nc1ccc(I)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000096544390 569740775 /nfs/dbraw/zinc/74/07/75/569740775.db2.gz DXONJIRUDBPHLY-HNNXBMFYSA-N 1 2 483.306 3.703 50 30 JHEALO CC[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100651631 569766119 /nfs/dbraw/zinc/76/61/19/569766119.db2.gz LVQXBTRFVGNWIM-QGZVFWFLSA-N 1 2 476.352 3.840 50 30 JHEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1 ZINC000102169264 569810387 /nfs/dbraw/zinc/81/03/87/569810387.db2.gz ASJYINSBEJOXTD-IUKMQXEJSA-N 1 2 493.604 3.569 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1Cl ZINC000102930468 569827964 /nfs/dbraw/zinc/82/79/64/569827964.db2.gz YFZDRQBINOFQKM-NHFXJNLRSA-N 1 2 476.982 3.554 50 30 JHEALO CN(C)c1ccc(C=[NH+]NC(=N)S[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000252608594 570085773 /nfs/dbraw/zinc/08/57/73/570085773.db2.gz HLQLUCNFMBPXSS-KRWDZBQOSA-N 1 2 464.378 3.983 50 30 JHEALO 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CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)cc1C ZINC000102877770 130351568 /nfs/dbraw/zinc/35/15/68/130351568.db2.gz SLDKLRYNNZBJRT-IUKMQXEJSA-N 1 2 493.604 3.713 50 30 JHEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1 ZINC000102925913 130396795 /nfs/dbraw/zinc/39/67/95/130396795.db2.gz HAYVRGCWSIIHSF-JBCNATCCSA-N 1 2 452.532 3.638 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000009008577 520420264 /nfs/dbraw/zinc/42/02/64/520420264.db2.gz IIQIXLJHRPZECL-NPJIAGGLSA-N 1 2 494.588 3.628 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009462877 520421615 /nfs/dbraw/zinc/42/16/15/520421615.db2.gz AKMCMWOQVVXWBU-JOCHJYFZSA-N 1 2 465.506 3.942 50 30 JHEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009275722 520464379 /nfs/dbraw/zinc/46/43/79/520464379.db2.gz BFMKGOXAIXDABG-ZHHPLPSFSA-N 1 2 468.550 3.521 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000009242490 520857755 /nfs/dbraw/zinc/85/77/55/520857755.db2.gz KOUPHHAGCNPZMM-DEOSSOPVSA-N 1 2 479.577 3.561 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1C ZINC000009993596 520874269 /nfs/dbraw/zinc/87/42/69/520874269.db2.gz RKHYAVHLEFWAPT-XMMPIXPASA-N 1 2 482.552 3.833 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)c1C ZINC000009160748 521359829 /nfs/dbraw/zinc/35/98/29/521359829.db2.gz XOJGFDICABVXEC-JOCHJYFZSA-N 1 2 494.523 3.812 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)c1C ZINC000009160748 521359835 /nfs/dbraw/zinc/35/98/35/521359835.db2.gz XOJGFDICABVXEC-JOCHJYFZSA-N 1 2 494.523 3.812 50 30 JHEALO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000009370651 521579347 /nfs/dbraw/zinc/57/93/47/521579347.db2.gz JUURLUNOTAEEBF-RUZDIDTESA-N 1 2 494.588 3.703 50 30 JHEALO 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N#Cc1ccc(C[NH+]2CCN(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000022087523 555872530 /nfs/dbraw/zinc/87/25/30/555872530.db2.gz JLWJCJGZXGAKRC-UHFFFAOYSA-N 1 2 488.613 3.742 50 30 JHEALO CCOc1ccc(Br)cc1S(=O)(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000095946658 569731100 /nfs/dbraw/zinc/73/11/00/569731100.db2.gz YNTOLQOMHHSRLB-UHFFFAOYSA-N 1 2 478.412 3.616 50 30 JHEALO CCOc1ccc(Br)cc1S(=O)(=O)N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000095946658 569731101 /nfs/dbraw/zinc/73/11/01/569731101.db2.gz YNTOLQOMHHSRLB-UHFFFAOYSA-N 1 2 478.412 3.616 50 30 JHEALO CN(C)c1ccc(C=[NH+]NC(=N)S[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000100496363 569762459 /nfs/dbraw/zinc/76/24/59/569762459.db2.gz HLQLUCNFMBPXSS-PKOLSWDWSA-N 1 2 464.378 3.983 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 ZINC000101101109 569782665 /nfs/dbraw/zinc/78/26/65/569782665.db2.gz RYQHDCVQCUFCBR-MOBKVPTQSA-N 1 2 499.405 3.902 50 30 JHEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1 ZINC000101101151 569782935 /nfs/dbraw/zinc/78/29/35/569782935.db2.gz NCAKETLXUASTAZ-SELCWUDQSA-N 1 2 456.296 3.751 50 30 JHEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000101313318 569792086 /nfs/dbraw/zinc/79/20/86/569792086.db2.gz ZRKIGVASKVMMFI-IUKMQXEJSA-N 1 2 476.573 3.704 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102870677 569825881 /nfs/dbraw/zinc/82/58/81/569825881.db2.gz XDNOKJRZZBCVLD-VAGBDARLSA-N 1 2 473.529 3.727 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102870677 569825882 /nfs/dbraw/zinc/82/58/82/569825882.db2.gz XDNOKJRZZBCVLD-VAGBDARLSA-N 1 2 473.529 3.727 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(F)c1)C[N@@H+](C)[C@]21c2cc(F)ccc2N(C)C1=O ZINC000245247532 570059455 /nfs/dbraw/zinc/05/94/55/570059455.db2.gz UXQCSAHOXKOJMJ-PUZWTLIVSA-N 1 2 485.581 3.651 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(F)c1)C[N@H+](C)[C@]21c2cc(F)ccc2N(C)C1=O ZINC000245247532 570059456 /nfs/dbraw/zinc/05/94/56/570059456.db2.gz UXQCSAHOXKOJMJ-PUZWTLIVSA-N 1 2 485.581 3.651 50 30 JHEALO COc1ccc(N2C(=O)C[C@H](SC(=N)N[NH+]=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000252609827 570086023 /nfs/dbraw/zinc/08/60/23/570086023.db2.gz HVPJMPGVPQDOKI-LXRMVSCMSA-N 1 2 465.579 3.740 50 30 JHEALO CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000096286706 130029720 /nfs/dbraw/zinc/02/97/20/130029720.db2.gz FBZXTCSDQCEXNH-SSKHZTOISA-N 1 2 483.659 3.767 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000096295717 130051146 /nfs/dbraw/zinc/05/11/46/130051146.db2.gz UXZCKXGFZPZHDP-QHCPKHFHSA-N 1 2 477.517 3.578 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374127 130124212 /nfs/dbraw/zinc/12/42/12/130124212.db2.gz OHKVRBNKTQLIAG-NPJIAGGLSA-N 1 2 478.589 3.926 50 30 JHEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102374294 130124570 /nfs/dbraw/zinc/12/45/70/130124570.db2.gz WDOZISAWWPEDJT-NXLSWJSLSA-N 1 2 464.562 3.618 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102482153 130135518 /nfs/dbraw/zinc/13/55/18/130135518.db2.gz PYBVDEXVMMROFT-XTNNDJGYSA-N 1 2 461.493 3.858 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102482153 130135521 /nfs/dbraw/zinc/13/55/21/130135521.db2.gz PYBVDEXVMMROFT-XTNNDJGYSA-N 1 2 461.493 3.858 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102542493 130198622 /nfs/dbraw/zinc/19/86/22/130198622.db2.gz FFWVETBOSIKHGR-JBCNATCCSA-N 1 2 467.547 3.864 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102640269 130228645 /nfs/dbraw/zinc/22/86/45/130228645.db2.gz PYBVDEXVMMROFT-LEQIOXTRSA-N 1 2 461.493 3.858 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102640269 130228649 /nfs/dbraw/zinc/22/86/49/130228649.db2.gz PYBVDEXVMMROFT-LEQIOXTRSA-N 1 2 461.493 3.858 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102735359 130279985 /nfs/dbraw/zinc/27/99/85/130279985.db2.gz MZUQLKHCLIAKBC-FIMCBBJJSA-N 1 2 461.493 3.858 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102737035 130281841 /nfs/dbraw/zinc/28/18/41/130281841.db2.gz JLLNJLVJTQFVEQ-FIMCBBJJSA-N 1 2 488.500 3.627 50 30 JHEALO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1F ZINC000102746174 130287368 /nfs/dbraw/zinc/28/73/68/130287368.db2.gz URWYXTZEXVNWHJ-MRJHHRETSA-N 1 2 453.445 3.682 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102873720 130345611 /nfs/dbraw/zinc/34/56/11/130345611.db2.gz SVQMEAOGMUGEOD-MOBKVPTQSA-N 1 2 454.954 3.792 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102884812 130366099 /nfs/dbraw/zinc/36/60/99/130366099.db2.gz OERRWHACAJZMIN-IUKMQXEJSA-N 1 2 494.588 3.715 50 30 JHEALO C#CCOC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207129 518311929 /nfs/dbraw/zinc/31/19/29/518311929.db2.gz HXOGRLAOXNATSH-HXUWFJFHSA-N 1 2 489.597 3.673 50 30 JHEALO C#CCOC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207129 518311934 /nfs/dbraw/zinc/31/19/34/518311934.db2.gz HXOGRLAOXNATSH-HXUWFJFHSA-N 1 2 489.597 3.673 50 30 JHEALO C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCn4cc[nH+]c4)c3)c(=O)c2c1 ZINC000020714389 518617322 /nfs/dbraw/zinc/61/73/22/518617322.db2.gz FHLRFQWLVFWNAB-UHFFFAOYSA-N 1 2 457.534 3.666 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)c1C ZINC000009160165 521361660 /nfs/dbraw/zinc/36/16/60/521361660.db2.gz LVVUUKPTMCCADF-QFIPXVFZSA-N 1 2 476.533 3.673 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)c1C ZINC000009160165 521361670 /nfs/dbraw/zinc/36/16/70/521361670.db2.gz LVVUUKPTMCCADF-QFIPXVFZSA-N 1 2 476.533 3.673 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000012382757 524112743 /nfs/dbraw/zinc/11/27/43/524112743.db2.gz HKKBLOFOOVAELE-RUZDIDTESA-N 1 2 494.588 3.783 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009041162 525392630 /nfs/dbraw/zinc/39/26/30/525392630.db2.gz DASJNMYNMDYRMG-IBGZPJMESA-N 1 2 452.536 3.634 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2OC)c1 ZINC000085945444 525783484 /nfs/dbraw/zinc/78/34/84/525783484.db2.gz UPQHQPGDOCHKLG-QFIPXVFZSA-N 1 2 477.517 3.578 50 30 JHEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009301948 525785015 /nfs/dbraw/zinc/78/50/15/525785015.db2.gz DXXZXWINFQMYBQ-HOGKFDNTSA-N 1 2 454.954 3.792 50 30 JHEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000015228458 526257812 /nfs/dbraw/zinc/25/78/12/526257812.db2.gz OQGLZMBGEMOBBH-RUZDIDTESA-N 1 2 477.605 3.670 50 30 JHEALO N#CCn1c(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000022793405 526487819 /nfs/dbraw/zinc/48/78/19/526487819.db2.gz PKFPJKKJPPZGPT-UHFFFAOYSA-N 1 2 499.596 3.695 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1)c1ccc(Br)cc1 ZINC000009438824 527672603 /nfs/dbraw/zinc/67/26/03/527672603.db2.gz AJEPUUPXHCADOR-LJQANCHMSA-N 1 2 467.323 3.709 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccnc2)cc1Cl ZINC000096299843 535696809 /nfs/dbraw/zinc/69/68/09/535696809.db2.gz BIPLMZBYWXURBX-OAQYLSRUSA-N 1 2 466.925 3.999 50 30 JHEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1 ZINC000000703000 553762071 /nfs/dbraw/zinc/76/20/71/553762071.db2.gz YWGISLBSIFWGDS-OAQYLSRUSA-N 1 2 452.532 3.795 50 30 JHEALO COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc(OC)c1OC ZINC000001155112 553918763 /nfs/dbraw/zinc/91/87/63/553918763.db2.gz INAYBDSFLZMXIR-FQEVSTJZSA-N 1 2 483.546 3.639 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008779205 554676213 /nfs/dbraw/zinc/67/62/13/554676213.db2.gz QCVYIQYSWYIUTQ-DEOSSOPVSA-N 1 2 482.552 3.914 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000008779216 554676255 /nfs/dbraw/zinc/67/62/55/554676255.db2.gz SYLYWIUNQCOISN-QHCPKHFHSA-N 1 2 468.550 3.676 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Cl)c1 ZINC000008837465 554738288 /nfs/dbraw/zinc/73/82/88/554738288.db2.gz FIQDLMZZIOVKRB-OAQYLSRUSA-N 1 2 452.942 3.826 50 30 JHEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008859711 554756395 /nfs/dbraw/zinc/75/63/95/554756395.db2.gz HKJMKBWNBVSPPY-XMMPIXPASA-N 1 2 462.546 3.552 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008899103 554789789 /nfs/dbraw/zinc/78/97/89/554789789.db2.gz LUIBOIMLDRLYMC-NXLSWJSLSA-N 1 2 464.562 3.619 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008905011 554799350 /nfs/dbraw/zinc/79/93/50/554799350.db2.gz FHKZWKNDEKCPIG-HSZRJFAPSA-N 1 2 461.518 3.959 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008905011 554799353 /nfs/dbraw/zinc/79/93/53/554799353.db2.gz FHKZWKNDEKCPIG-HSZRJFAPSA-N 1 2 461.518 3.959 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)c(C)c1 ZINC000008926720 554824088 /nfs/dbraw/zinc/82/40/88/554824088.db2.gz FHWFKKZYPFUSRJ-RUZDIDTESA-N 1 2 493.604 3.870 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Cl)c2)c1 ZINC000013618956 555537628 /nfs/dbraw/zinc/53/76/28/555537628.db2.gz HNEKAAODVIQWLH-QFIPXVFZSA-N 1 2 470.953 3.649 50 30 JHEALO C[N@@H+]1CCc2c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3Cl)nc(N3CCOCC3)c2C1 ZINC000013655217 555555027 /nfs/dbraw/zinc/55/50/27/555555027.db2.gz QOEZFGNLWPGBMB-UHFFFAOYSA-N 1 2 492.432 3.815 50 30 JHEALO C[N@H+]1CCc2c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3Cl)nc(N3CCOCC3)c2C1 ZINC000013655217 555555029 /nfs/dbraw/zinc/55/50/29/555555029.db2.gz QOEZFGNLWPGBMB-UHFFFAOYSA-N 1 2 492.432 3.815 50 30 JHEALO COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000013725680 555600285 /nfs/dbraw/zinc/60/02/85/555600285.db2.gz BACPIUWQNZHVBR-HXUWFJFHSA-N 1 2 482.562 3.642 50 30 JHEALO COc1c2occc2c(OC)c(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)c1O ZINC000020111736 555649065 /nfs/dbraw/zinc/64/90/65/555649065.db2.gz FVGCOMCGDAVTNK-XFRWHIHTSA-N 1 2 470.478 3.691 50 30 biogenic JHEALO COc1c2occc2c(OC)c(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\O)c1O ZINC000020111736 555649066 /nfs/dbraw/zinc/64/90/66/555649066.db2.gz FVGCOMCGDAVTNK-XFRWHIHTSA-N 1 2 470.478 3.691 50 30 biogenic JHEALO CCCOc1cccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020218927 555712746 /nfs/dbraw/zinc/71/27/46/555712746.db2.gz FDGRPXXWSUXYME-YHZGQTRVSA-N 1 2 480.561 3.769 50 30 JHEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020229861 555720298 /nfs/dbraw/zinc/72/02/98/555720298.db2.gz JMWQVQFXTZBHTF-RUZDIDTESA-N 1 2 494.588 3.785 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020233297 555724252 /nfs/dbraw/zinc/72/42/52/555724252.db2.gz CQUCJIYOHGWOOZ-VWLOTQADSA-N 1 2 494.588 3.785 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)cc1 ZINC000024589783 556137356 /nfs/dbraw/zinc/13/73/56/556137356.db2.gz WBJBVNCLEJIOIM-VWLOTQADSA-N 1 2 497.624 3.787 50 30 JHEALO C=CC[NH+]1CCN(C(=O)COc2ccc3c(c2)[C@@H](c2ccccc2)N(C(=O)C(C)(C)C)CC3)CC1 ZINC000034685584 569645201 /nfs/dbraw/zinc/64/52/01/569645201.db2.gz WBBWTLUYMGMGCU-HHHXNRCGSA-N 1 2 475.633 3.916 50 30 JHEALO CCCCc1nc(N2CC[NH+](CC(=O)N(C)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095478374 569724510 /nfs/dbraw/zinc/72/45/10/569724510.db2.gz HILJNGZALHLXRQ-UHFFFAOYSA-N 1 2 475.637 3.932 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000096775044 569742880 /nfs/dbraw/zinc/74/28/80/569742880.db2.gz SSYBLNBYGAMYKE-HSZRJFAPSA-N 1 2 477.517 3.578 50 30 JHEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)ccc1OCC(C)C ZINC000102175546 569810717 /nfs/dbraw/zinc/81/07/17/569810717.db2.gz VETMNUJWHFURHT-IUKMQXEJSA-N 1 2 493.604 3.569 50 30 JHEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000102862798 569825233 /nfs/dbraw/zinc/82/52/33/569825233.db2.gz LUIBOIMLDRLYMC-SBXHHDGASA-N 1 2 464.562 3.619 50 30 JHEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000102369204 130123696 /nfs/dbraw/zinc/12/36/96/130123696.db2.gz HNZSQIKDJQLNRG-MOBKVPTQSA-N 1 2 470.591 3.679 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000102562712 130210803 /nfs/dbraw/zinc/21/08/03/130210803.db2.gz DLKXHWXSADNOSV-MOBKVPTQSA-N 1 2 479.920 3.820 50 30 JHEALO O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Cl)c1 ZINC000102562712 130210805 /nfs/dbraw/zinc/21/08/05/130210805.db2.gz DLKXHWXSADNOSV-MOBKVPTQSA-N 1 2 479.920 3.820 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102735355 130280166 /nfs/dbraw/zinc/28/01/66/130280166.db2.gz MZUQLKHCLIAKBC-XTNNDJGYSA-N 1 2 461.493 3.858 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1C ZINC000102876685 130349392 /nfs/dbraw/zinc/34/93/92/130349392.db2.gz WZPOGAMNPUJVKV-NPJIAGGLSA-N 1 2 493.604 3.713 50 30 JHEALO COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102882688 130361620 /nfs/dbraw/zinc/36/16/20/130361620.db2.gz VZKVDHJAAZZCAW-WZLGSTDNSA-N 1 2 473.529 3.727 50 30 JHEALO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000102926725 130398194 /nfs/dbraw/zinc/39/81/94/130398194.db2.gz FIKOGAUVBIHJIR-IUKMQXEJSA-N 1 2 494.588 3.546 50 30 JHEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102927184 130399658 /nfs/dbraw/zinc/39/96/58/130399658.db2.gz FZNNVGDLWLTKQO-LFVOPCPISA-N 1 2 465.333 3.730 50 30 JHEALO C=CC[N@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(Br)s1 ZINC000009469701 518757359 /nfs/dbraw/zinc/75/73/59/518757359.db2.gz NCODPOOPFWYVLZ-UHFFFAOYSA-N 1 2 450.402 3.974 50 30 JHEALO C=CC[N@@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(Br)s1 ZINC000009469701 518757363 /nfs/dbraw/zinc/75/73/63/518757363.db2.gz NCODPOOPFWYVLZ-UHFFFAOYSA-N 1 2 450.402 3.974 50 30 JHEALO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[NH+]1CCC(C(=O)OCC)CC1 ZINC000035991746 518838932 /nfs/dbraw/zinc/83/89/32/518838932.db2.gz CIAARGHREPSIPQ-QFIPXVFZSA-N 1 2 490.000 3.685 50 30 JHEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009158123 519762136 /nfs/dbraw/zinc/76/21/36/519762136.db2.gz QPAKVGZTXGTZTL-RUZDIDTESA-N 1 2 494.588 3.728 50 30 JHEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009271542 520465604 /nfs/dbraw/zinc/46/56/04/520465604.db2.gz XHHWGKADPUIAAM-SBXHHDGASA-N 1 2 482.552 3.759 50 30 JHEALO CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cccc[nH+]2)CC1 ZINC000004391621 520715033 /nfs/dbraw/zinc/71/50/33/520715033.db2.gz PQGIMSWFTXCWFG-UHFFFAOYSA-N 1 2 468.561 3.885 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009380529 521267255 /nfs/dbraw/zinc/26/72/55/521267255.db2.gz IPUYWTYNVJMUIT-VWLOTQADSA-N 1 2 494.588 3.703 50 30 JHEALO COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCC[NH+]3CCOCC3)C4)C2=O)c(OC)c1 ZINC000020713915 523423452 /nfs/dbraw/zinc/42/34/52/523423452.db2.gz HXYOZOHBFXNMEW-OYKKKHCWSA-N 1 2 480.561 3.503 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2Cl)cc1 ZINC000009273572 523551961 /nfs/dbraw/zinc/55/19/61/523551961.db2.gz CRUYEMASNWMCIT-QFIPXVFZSA-N 1 2 470.953 3.649 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)cc1Cl ZINC000009308697 523555016 /nfs/dbraw/zinc/55/50/16/523555016.db2.gz UGPCLZOFQJIVRJ-FQEVSTJZSA-N 1 2 452.898 3.609 50 30 JHEALO C[NH+]=C(Nc1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000012362807 523672834 /nfs/dbraw/zinc/67/28/34/523672834.db2.gz HQHWGWKLVYZPLZ-MRXNPFEDSA-N 1 2 497.907 3.913 50 30 JHEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009357353 524052677 /nfs/dbraw/zinc/05/26/77/524052677.db2.gz STBQSLJZYVBNNG-VWLOTQADSA-N 1 2 478.589 3.867 50 30 JHEALO COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1 ZINC000012323840 524192211 /nfs/dbraw/zinc/19/22/11/524192211.db2.gz FYMDLRUGYGWNLW-HXUWFJFHSA-N 1 2 452.898 3.609 50 30 JHEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)c1 ZINC000011865349 525768605 /nfs/dbraw/zinc/76/86/05/525768605.db2.gz OJLVXKDPZIMHCG-YSPCRFRPSA-N 1 2 470.525 3.798 50 30 biogenic JHEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)c1 ZINC000011865349 525768613 /nfs/dbraw/zinc/76/86/13/525768613.db2.gz OJLVXKDPZIMHCG-YSPCRFRPSA-N 1 2 470.525 3.798 50 30 biogenic JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000000906470 553838334 /nfs/dbraw/zinc/83/83/34/553838334.db2.gz GOYUGWUNMJRYJK-NRFANRHFSA-N 1 2 458.917 3.780 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000006143985 554509613 /nfs/dbraw/zinc/50/96/13/554509613.db2.gz DQDRQTPFNALQNE-HSZRJFAPSA-N 1 2 468.550 3.676 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008827071 554717163 /nfs/dbraw/zinc/71/71/63/554717163.db2.gz NECKHDABEGWBJY-DEOSSOPVSA-N 1 2 489.528 3.722 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000008859917 554756405 /nfs/dbraw/zinc/75/64/05/554756405.db2.gz LRJNPTLIOCPMFY-JOCHJYFZSA-N 1 2 470.953 3.649 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1C ZINC000008926828 554824194 /nfs/dbraw/zinc/82/41/94/554824194.db2.gz CJZHRRSTRDZFRJ-XMMPIXPASA-N 1 2 464.562 3.694 50 30 JHEALO COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000013725676 555600339 /nfs/dbraw/zinc/60/03/39/555600339.db2.gz BACPIUWQNZHVBR-FQEVSTJZSA-N 1 2 482.562 3.642 50 30 JHEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020229284 555719714 /nfs/dbraw/zinc/71/97/14/555719714.db2.gz KMGMIPKFEOTXLK-XMMPIXPASA-N 1 2 464.562 3.776 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000020229087 555719792 /nfs/dbraw/zinc/71/97/92/555719792.db2.gz NDUCRVDNKMHRHJ-RUZDIDTESA-N 1 2 492.572 3.561 50 30 JHEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020309343 555766087 /nfs/dbraw/zinc/76/60/87/555766087.db2.gz SBUHOMMDGJAFPB-OAQYLSRUSA-N 1 2 461.474 3.594 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020310416 555768865 /nfs/dbraw/zinc/76/88/65/555768865.db2.gz ZCWFQIIRQMEYMP-VWLOTQADSA-N 1 2 494.588 3.790 50 30 JHEALO COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000022919222 555973336 /nfs/dbraw/zinc/97/33/36/555973336.db2.gz PRJCQMHWOPVYJI-UHFFFAOYSA-N 1 2 483.572 3.575 50 30 JHEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334082 556129595 /nfs/dbraw/zinc/12/95/95/556129595.db2.gz QCWXUIKJQWMKFZ-DEOSSOPVSA-N 1 2 463.578 3.766 50 30 JHEALO CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000025637685 556228140 /nfs/dbraw/zinc/22/81/40/556228140.db2.gz QFAPLTKNDUFJHC-UHFFFAOYSA-N 1 2 488.613 3.731 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000017887287 556270014 /nfs/dbraw/zinc/27/00/14/556270014.db2.gz ORZCSGVZPMCBKW-RUZDIDTESA-N 1 2 494.588 3.783 50 30 JHEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008694957 569593338 /nfs/dbraw/zinc/59/33/38/569593338.db2.gz PELNAYZRXHVFHB-JOCHJYFZSA-N 1 2 452.551 3.878 50 30 JHEALO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc2cn[nH]c2c1 ZINC000034394106 569640074 /nfs/dbraw/zinc/64/00/74/569640074.db2.gz RITJETIJBGFZSI-UHFFFAOYSA-N 1 2 458.522 3.836 50 30 JHEALO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc2c[nH]nc2c1 ZINC000034394106 569640075 /nfs/dbraw/zinc/64/00/75/569640075.db2.gz RITJETIJBGFZSI-UHFFFAOYSA-N 1 2 458.522 3.836 50 30 JHEALO CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)cc(C[NH+]2CCOCC2)c1C ZINC000066089581 569676934 /nfs/dbraw/zinc/67/69/34/569676934.db2.gz YNVUUZWELBHOGJ-JOCHJYFZSA-N 1 2 468.594 3.626 50 30 JHEALO N#Cc1ccc(S(=O)(=O)NCc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2)cc1Cl ZINC000068737939 569691912 /nfs/dbraw/zinc/69/19/12/569691912.db2.gz IOIYADKVBSUGTJ-UHFFFAOYSA-N 1 2 485.972 3.551 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000095346321 569722479 /nfs/dbraw/zinc/72/24/79/569722479.db2.gz CXCDSEIHHHPNBZ-OAQYLSRUSA-N 1 2 480.452 3.608 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1F ZINC000096101599 569732728 /nfs/dbraw/zinc/73/27/28/569732728.db2.gz BQKVTWUOAZBTPB-OAQYLSRUSA-N 1 2 453.445 3.839 50 30 JHEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1F ZINC000096101599 569732729 /nfs/dbraw/zinc/73/27/29/569732729.db2.gz BQKVTWUOAZBTPB-OAQYLSRUSA-N 1 2 453.445 3.839 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(F)c1)C[N@@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000106021632 569853783 /nfs/dbraw/zinc/85/37/83/569853783.db2.gz UXQCSAHOXKOJMJ-NTUVXCKYSA-N 1 2 485.581 3.651 50 30 JHEALO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(F)c1)C[N@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000106021632 569853784 /nfs/dbraw/zinc/85/37/84/569853784.db2.gz UXQCSAHOXKOJMJ-NTUVXCKYSA-N 1 2 485.581 3.651 50 30 JHEALO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257361243 570153842 /nfs/dbraw/zinc/15/38/42/570153842.db2.gz OTISSVUPJCZLPE-GMGMNIKZSA-N 1 2 496.652 3.724 50 30 JHEALO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257361243 570153844 /nfs/dbraw/zinc/15/38/44/570153844.db2.gz OTISSVUPJCZLPE-GMGMNIKZSA-N 1 2 496.652 3.724 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009280125 124081305 /nfs/dbraw/zinc/08/13/05/124081305.db2.gz XIKCJYXMXYMDNH-IUKMQXEJSA-N 1 2 490.556 3.976 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102524511 130176932 /nfs/dbraw/zinc/17/69/32/130176932.db2.gz ONSOLDFIUWHBER-NPJIAGGLSA-N 1 2 478.589 3.710 50 30 JHEALO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000102531298 130185029 /nfs/dbraw/zinc/18/50/29/130185029.db2.gz QXXKTPPLZBVWAK-IUKMQXEJSA-N 1 2 494.588 3.546 50 30 JHEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102547165 130201371 /nfs/dbraw/zinc/20/13/71/130201371.db2.gz FEOWMFDDINMKAQ-ZHHPLPSFSA-N 1 2 452.526 3.532 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771151 130295489 /nfs/dbraw/zinc/29/54/89/130295489.db2.gz ZVUYFBHLURVUES-ONDFOOFZSA-N 1 2 486.572 3.785 50 30 JHEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771151 130295490 /nfs/dbraw/zinc/29/54/90/130295490.db2.gz ZVUYFBHLURVUES-ONDFOOFZSA-N 1 2 486.572 3.785 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102882694 130361362 /nfs/dbraw/zinc/36/13/62/130361362.db2.gz VZKVDHJAAZZCAW-GOBYDPEUSA-N 1 2 473.529 3.727 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2OC)cc1 ZINC000020358058 519018349 /nfs/dbraw/zinc/01/83/49/519018349.db2.gz TWAGTYCQBMJSOQ-RUZDIDTESA-N 1 2 492.572 3.561 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000009271521 520430085 /nfs/dbraw/zinc/43/00/85/520430085.db2.gz KJQHHJOHMWQEJK-NXLSWJSLSA-N 1 2 498.576 3.529 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009302136 520469996 /nfs/dbraw/zinc/46/99/96/520469996.db2.gz WDGXYZFFVAVAHP-IUKMQXEJSA-N 1 2 494.588 3.628 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000009192998 520857972 /nfs/dbraw/zinc/85/79/72/520857972.db2.gz UTCNDRZYWRCUON-XMMPIXPASA-N 1 2 479.577 3.561 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009280121 521232535 /nfs/dbraw/zinc/23/25/35/521232535.db2.gz XIKCJYXMXYMDNH-NPJIAGGLSA-N 1 2 490.556 3.976 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000009041443 523553464 /nfs/dbraw/zinc/55/34/64/523553464.db2.gz BMWOAQJNPPFMCM-QHCPKHFHSA-N 1 2 484.980 3.958 50 30 JHEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000009270629 523555305 /nfs/dbraw/zinc/55/53/05/523555305.db2.gz JDOQRWBMGZMBHX-FQEVSTJZSA-N 1 2 473.367 3.906 50 30 JHEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)ccc1OC)O2 ZINC000020503982 523716693 /nfs/dbraw/zinc/71/66/93/523716693.db2.gz IDUGJQLYJMNITP-BKUYFWCQSA-N 1 2 492.366 3.874 50 30 JHEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Br)O2 ZINC000020503858 523717734 /nfs/dbraw/zinc/71/77/34/523717734.db2.gz SVOMENJQLNHGMR-MOSHPQCFSA-N 1 2 462.340 3.866 50 30 JHEALO CCc1ccc[n+](C2=C(c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)C(=O)N(C(C)C)C2=O)c1 ZINC000016571110 524061916 /nfs/dbraw/zinc/06/19/16/524061916.db2.gz BIZMLBWTFXHYIT-UHFFFAOYSA-O 1 2 451.934 3.535 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000015924677 525516348 /nfs/dbraw/zinc/51/63/48/525516348.db2.gz BAJGZISMZLHZNS-WAIKUNEKSA-N 1 2 488.500 3.783 50 30 JHEALO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)cc2)cc1C ZINC000017844034 525597624 /nfs/dbraw/zinc/59/76/24/525597624.db2.gz HQDYLDYLSUZJJI-UHFFFAOYSA-N 1 2 488.613 3.934 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022749431 526613837 /nfs/dbraw/zinc/61/38/37/526613837.db2.gz MKSDYYPRARAJIT-SANMLTNESA-N 1 2 452.558 3.764 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000009271428 526950810 /nfs/dbraw/zinc/95/08/10/526950810.db2.gz SAEBLQDMIKRGSS-JBCNATCCSA-N 1 2 485.378 3.593 50 30 JHEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102516479 535416811 /nfs/dbraw/zinc/41/68/11/535416811.db2.gz INAWUJQQKOSWOJ-NPJIAGGLSA-N 1 2 494.588 3.546 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)o2)cc1Cl ZINC000102534693 536565384 /nfs/dbraw/zinc/56/53/84/536565384.db2.gz ZQAIPTPVZLNABI-NHFXJNLRSA-N 1 2 455.898 3.959 50 30 JHEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008859712 554756333 /nfs/dbraw/zinc/75/63/33/554756333.db2.gz HKJMKBWNBVSPPY-DEOSSOPVSA-N 1 2 462.546 3.552 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1 ZINC000008926658 554823650 /nfs/dbraw/zinc/82/36/50/554823650.db2.gz WVCQQZLDTNWVSK-XMMPIXPASA-N 1 2 482.552 3.833 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000008926703 554824062 /nfs/dbraw/zinc/82/40/62/554824062.db2.gz WTWURCOWZIFSLR-XMMPIXPASA-N 1 2 464.562 3.613 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009380185 555142202 /nfs/dbraw/zinc/14/22/02/555142202.db2.gz ZBIRXUXQASMUIX-VWLOTQADSA-N 1 2 494.588 3.703 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000013426775 555399977 /nfs/dbraw/zinc/39/99/77/555399977.db2.gz JQWRPJCZNCIMAL-NRFANRHFSA-N 1 2 458.917 3.780 50 30 JHEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000019885130 555528527 /nfs/dbraw/zinc/52/85/27/555528527.db2.gz TZABHUNMQLKPES-QHCPKHFHSA-N 1 2 451.567 3.600 50 30 JHEALO C=CCNC(=S)N1CC[NH+]([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000019972561 555574139 /nfs/dbraw/zinc/57/41/39/555574139.db2.gz RNGULWNDVNHGRR-DQEYMECFSA-N 1 2 492.670 3.592 50 30 JHEALO CC1(C)CC(=O)C2=C(C1)Nc1nc(SCC[NH+]3CCOCC3)[nH]c(=O)c1[C@@H]2c1ccc(F)cc1 ZINC000020181727 555689183 /nfs/dbraw/zinc/68/91/83/555689183.db2.gz JESXYHLOSMLRSV-LJQANCHMSA-N 1 2 484.597 3.534 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000020228820 555719365 /nfs/dbraw/zinc/71/93/65/555719365.db2.gz SWXVJOWECIOXCO-RUZDIDTESA-N 1 2 492.572 3.561 50 30 JHEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020233031 555723865 /nfs/dbraw/zinc/72/38/65/555723865.db2.gz COFITUBMMUDHRV-XMMPIXPASA-N 1 2 462.546 3.552 50 30 JHEALO C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020308603 555765000 /nfs/dbraw/zinc/76/50/00/555765000.db2.gz TWEZWTSHYGVSJO-VWLOTQADSA-N 1 2 474.557 3.934 50 30 JHEALO C=CCn1c(SCC(=O)NCC(C)(C)[NH+]2CCOCC2)nc2scc(-c3ccccc3)c2c1=O ZINC000024193323 556126650 /nfs/dbraw/zinc/12/66/50/556126650.db2.gz CFXPUAFBOUGGNZ-UHFFFAOYSA-N 1 2 498.674 3.630 50 30 JHEALO C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000018956520 556325890 /nfs/dbraw/zinc/32/58/90/556325890.db2.gz URFHQLHBTQTTPQ-UHFFFAOYSA-N 1 2 499.036 3.551 50 30 JHEALO Cc1ccccc1[NH+]=C(NCCc1c[nH]c2ccccc12)NC(=O)CCC(=O)N1CCOCC1 ZINC000032943223 556554142 /nfs/dbraw/zinc/55/41/42/556554142.db2.gz PIEJFMWELSCUNG-UHFFFAOYSA-N 1 2 461.566 3.892 50 30 JHEALO CCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(C(=O)OC)cc3)=[NH+]C)C2=O)cc1 ZINC000100570683 569765010 /nfs/dbraw/zinc/76/50/10/569765010.db2.gz NGHDUGGXWVTTED-LJQANCHMSA-N 1 2 455.536 3.534 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccccc1 ZINC000101101140 569782843 /nfs/dbraw/zinc/78/28/43/569782843.db2.gz AGVHFAIHUURORG-JBCNATCCSA-N 1 2 485.378 3.593 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(F)cc1 ZINC000102871800 569826054 /nfs/dbraw/zinc/82/60/54/569826054.db2.gz PYKOJVBLLUZVQU-JBCNATCCSA-N 1 2 458.917 3.623 50 30 JHEALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/Cc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000118920778 569863567 /nfs/dbraw/zinc/86/35/67/569863567.db2.gz XHCMFPDIAHSYCE-DQZMZWKRSA-N 1 2 493.644 3.970 50 30 biogenic JHEALO CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000096286704 130029725 /nfs/dbraw/zinc/02/97/25/130029725.db2.gz FBZXTCSDQCEXNH-AFRYVWSKSA-N 1 2 483.659 3.767 50 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COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008903403 554797522 /nfs/dbraw/zinc/79/75/22/554797522.db2.gz IBLZRNICNFSBIZ-HXUWFJFHSA-N 1 2 482.562 3.642 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008905017 554799243 /nfs/dbraw/zinc/79/92/43/554799243.db2.gz FHKZWKNDEKCPIG-QHCPKHFHSA-N 1 2 461.518 3.959 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008905017 554799247 /nfs/dbraw/zinc/79/92/47/554799247.db2.gz FHKZWKNDEKCPIG-QHCPKHFHSA-N 1 2 461.518 3.959 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)c(C)c1 ZINC000008926676 554823697 /nfs/dbraw/zinc/82/36/97/554823697.db2.gz RKBAOSZVNBHQTA-RUZDIDTESA-N 1 2 476.573 3.860 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000008926656 554823792 /nfs/dbraw/zinc/82/37/92/554823792.db2.gz CRUSFGLJWLAMSY-XMMPIXPASA-N 1 2 482.552 3.833 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2Cl)cc1 ZINC000013451953 555400940 /nfs/dbraw/zinc/40/09/40/555400940.db2.gz XWFGENJSSFEWOP-QFIPXVFZSA-N 1 2 454.954 3.949 50 30 JHEALO CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013786105 555618721 /nfs/dbraw/zinc/61/87/21/555618721.db2.gz JANKJYYEEMFQPY-JYLQPTBZSA-N 1 2 468.605 3.989 50 30 JHEALO CCCOc1ccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020218929 555712768 /nfs/dbraw/zinc/71/27/68/555712768.db2.gz FJFVKGRUJJSFGN-VSFTXHECSA-N 1 2 480.561 3.769 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020264190 555746506 /nfs/dbraw/zinc/74/65/06/555746506.db2.gz QUKHCYBAGYXJJY-QHCPKHFHSA-N 1 2 468.550 3.677 50 30 JHEALO CCOc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022997388 555997018 /nfs/dbraw/zinc/99/70/18/555997018.db2.gz MUGSLOTUDIMWHC-UHFFFAOYSA-N 1 2 450.564 3.936 50 30 JHEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334090 556129683 /nfs/dbraw/zinc/12/96/83/556129683.db2.gz QCWXUIKJQWMKFZ-XMMPIXPASA-N 1 2 463.578 3.766 50 30 JHEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OC(C)C ZINC000017194807 556238085 /nfs/dbraw/zinc/23/80/85/556238085.db2.gz YOJXTWBPHOWDRZ-VWLOTQADSA-N 1 2 494.588 3.788 50 30 JHEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cc3csc(COc4ccc(F)cc4)n3)CC2)cc1 ZINC000013049448 556250115 /nfs/dbraw/zinc/25/01/15/556250115.db2.gz DURRKGKFLKMYKB-UHFFFAOYSA-N 1 2 450.539 3.620 50 30 JHEALO Cc1ccc(CNC(=[NH2+])NC(=O)c2nc(Cl)c(NCc3ccc(Cl)cc3)nc2N)c(C)c1 ZINC000036413271 563130077 /nfs/dbraw/zinc/13/00/77/563130077.db2.gz MGLQFHOCPGELNL-UHFFFAOYSA-N 1 2 472.380 3.839 50 30 JHEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008695048 569593476 /nfs/dbraw/zinc/59/34/76/569593476.db2.gz ABUKRPSUFMURSK-JOCHJYFZSA-N 1 2 454.954 3.949 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000085945451 569716639 /nfs/dbraw/zinc/71/66/39/569716639.db2.gz JFADHMBEUJJOCO-QHCPKHFHSA-N 1 2 461.518 3.959 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000085945451 569716641 /nfs/dbraw/zinc/71/66/41/569716641.db2.gz JFADHMBEUJJOCO-QHCPKHFHSA-N 1 2 461.518 3.959 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000095393474 569722936 /nfs/dbraw/zinc/72/29/36/569722936.db2.gz LKLXWIJYCMRKGV-QHCPKHFHSA-N 1 2 461.518 3.877 50 30 JHEALO COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000095393474 569722937 /nfs/dbraw/zinc/72/29/37/569722937.db2.gz LKLXWIJYCMRKGV-QHCPKHFHSA-N 1 2 461.518 3.877 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccncc2)cc1Cl ZINC000095948598 569731352 /nfs/dbraw/zinc/73/13/52/569731352.db2.gz FUSVVWLSYADYAJ-OAQYLSRUSA-N 1 2 466.925 3.999 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1)c1ccc(Br)cc1 ZINC000101062548 569780755 /nfs/dbraw/zinc/78/07/55/569780755.db2.gz RWHPVKPSPACSEH-WOOAAIBNSA-N 1 2 467.323 3.553 50 30 JHEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313506 569792264 /nfs/dbraw/zinc/79/22/64/569792264.db2.gz AMKHLFHRBMPLCB-SBXHHDGASA-N 1 2 473.529 3.969 50 30 JHEALO CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000096286705 130029736 /nfs/dbraw/zinc/02/97/36/130029736.db2.gz FBZXTCSDQCEXNH-GWAYXRLQSA-N 1 2 483.659 3.767 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000096471178 130095944 /nfs/dbraw/zinc/09/59/44/130095944.db2.gz OXHANPYPJHOQCB-QHCPKHFHSA-N 1 2 477.517 3.578 50 30 JHEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102374212 130124563 /nfs/dbraw/zinc/12/45/63/130124563.db2.gz OOVOVGTWBHLTMK-SBXHHDGASA-N 1 2 482.552 3.757 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102489428 130143289 /nfs/dbraw/zinc/14/32/89/130143289.db2.gz UGKSENZOLHRGSP-SBXHHDGASA-N 1 2 464.562 3.619 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102698316 130244950 /nfs/dbraw/zinc/24/49/50/130244950.db2.gz PJQWCRHTGAPTSB-AYWGPLOBSA-N 1 2 461.518 3.802 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102698316 130244952 /nfs/dbraw/zinc/24/49/52/130244952.db2.gz PJQWCRHTGAPTSB-AYWGPLOBSA-N 1 2 461.518 3.802 50 30 JHEALO COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000102723566 130268530 /nfs/dbraw/zinc/26/85/30/130268530.db2.gz NULSFNAWPCEPPB-HOGKFDNTSA-N 1 2 461.518 3.721 50 30 JHEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102735352 130280018 /nfs/dbraw/zinc/28/00/18/130280018.db2.gz MZUQLKHCLIAKBC-KZVIGXRYSA-N 1 2 461.493 3.858 50 30 JHEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)cc1C ZINC000102877774 130351824 /nfs/dbraw/zinc/35/18/24/130351824.db2.gz SLDKLRYNNZBJRT-NPJIAGGLSA-N 1 2 493.604 3.713 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1C ZINC000009994051 519018092 /nfs/dbraw/zinc/01/80/92/519018092.db2.gz NAVDRRYNGXCRMG-RUZDIDTESA-N 1 2 494.563 4.000 50 30 JHEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020437080 519049557 /nfs/dbraw/zinc/04/95/57/519049557.db2.gz OOQZNITXPHJXLT-QHCPKHFHSA-N 1 2 463.578 3.680 50 30 JHEALO CC(=O)NCc1ccc(C(=O)NC(Nc2ccc(Br)cc2)=[NH+]Cc2ccccn2)cc1 ZINC000015828042 519675855 /nfs/dbraw/zinc/67/58/55/519675855.db2.gz DXUABZMILCTHOP-UHFFFAOYSA-N 1 2 480.366 3.688 50 30 JHEALO COc1ccc(C2=NN(C(=O)CN3CC[NH+](Cc4ccc(C#N)cc4)CC3)[C@H](c3ccco3)C2)cc1 ZINC000022798992 523877438 /nfs/dbraw/zinc/87/74/38/523877438.db2.gz BIOGAYKFROJQTH-SANMLTNESA-N 1 2 483.572 3.655 50 30 JHEALO COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCC[NH+]3CCOCC3)C4)C2=O)c1OC ZINC000012390140 525764502 /nfs/dbraw/zinc/76/45/02/525764502.db2.gz QHHOKRXPYYRZHE-HAHDFKILSA-N 1 2 480.561 3.503 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3nc4ccccc4s3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000015230929 525984484 /nfs/dbraw/zinc/98/44/84/525984484.db2.gz RHZYSYFAGLESBO-QFIPXVFZSA-N 1 2 477.586 3.905 50 30 JHEALO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000102531289 535545236 /nfs/dbraw/zinc/54/52/36/535545236.db2.gz QXXKTPPLZBVWAK-NPJIAGGLSA-N 1 2 494.588 3.546 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1F ZINC000102754561 536565074 /nfs/dbraw/zinc/56/50/74/536565074.db2.gz SWOGMNWGBAVLBD-JBCNATCCSA-N 1 2 453.445 3.682 50 30 JHEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1F ZINC000102754561 536565080 /nfs/dbraw/zinc/56/50/80/536565080.db2.gz SWOGMNWGBAVLBD-JBCNATCCSA-N 1 2 453.445 3.682 50 30 JHEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C ZINC000001154757 553918231 /nfs/dbraw/zinc/91/82/31/553918231.db2.gz XTNKHNSGFXIMKE-DEOSSOPVSA-N 1 2 482.552 3.833 50 30 JHEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000008837049 554737615 /nfs/dbraw/zinc/73/76/15/554737615.db2.gz BCZAIHYAFSZQAW-OAQYLSRUSA-N 1 2 452.942 3.826 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)c1C ZINC000008838333 554739913 /nfs/dbraw/zinc/73/99/13/554739913.db2.gz KVWCGXGGIFCLOX-QFIPXVFZSA-N 1 2 494.523 3.812 50 30 JHEALO COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1 ZINC000013693469 555588307 /nfs/dbraw/zinc/58/83/07/555588307.db2.gz ODBNZPDJCSGXIS-HXUWFJFHSA-N 1 2 452.898 3.609 50 30 JHEALO O=C1c2ccccc2C(=O)C(N2CC[NH+](Cc3ccccc3)CC2)=C1NS(=O)(=O)c1cccs1 ZINC000020081337 555630184 /nfs/dbraw/zinc/63/01/84/555630184.db2.gz KAUHNDXFWSWAHN-ROMGYVFFSA-N 1 2 493.610 3.819 50 30 JHEALO COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000020101048 555633837 /nfs/dbraw/zinc/63/38/37/555633837.db2.gz FBHUPXVGOVSZSQ-JOCHJYFZSA-N 1 2 470.953 3.649 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c(O)c1 ZINC000020309452 555766569 /nfs/dbraw/zinc/76/65/69/555766569.db2.gz JAAGLYDVHAFTQH-VWLOTQADSA-N 1 2 494.588 3.825 50 30 JHEALO CCCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020310409 555768829 /nfs/dbraw/zinc/76/88/29/555768829.db2.gz JJOGSPWNKWDTSE-VWLOTQADSA-N 1 2 494.588 3.790 50 30 JHEALO COc1ccc(-c2nc(C)c(C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)s2)cc1OC ZINC000012985415 556178999 /nfs/dbraw/zinc/17/89/99/556178999.db2.gz AJMLMDYQIPJRHZ-UHFFFAOYSA-N 1 2 462.575 3.965 50 30 JHEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(C)c3ccc(OC)cc13)O2 ZINC000028182440 556316083 /nfs/dbraw/zinc/31/60/83/556316083.db2.gz ZPTFREKWDVYJID-CFRMEGHHSA-N 1 2 466.534 3.604 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095483301 569725195 /nfs/dbraw/zinc/72/51/95/569725195.db2.gz MQUNNVUIRQJBKQ-QHCPKHFHSA-N 1 2 459.502 3.631 50 30 JHEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095483301 569725196 /nfs/dbraw/zinc/72/51/96/569725196.db2.gz MQUNNVUIRQJBKQ-QHCPKHFHSA-N 1 2 459.502 3.631 50 30 JHEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102931651 569828383 /nfs/dbraw/zinc/82/83/83/569828383.db2.gz ZDXRHIXABFYAFF-AYWGPLOBSA-N 1 2 463.578 3.523 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000104240838 569843812 /nfs/dbraw/zinc/84/38/12/569843812.db2.gz ZLPVEYJGKXDECX-JBCNATCCSA-N 1 2 458.917 3.623 50 30 JHEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000239377581 570051322 /nfs/dbraw/zinc/05/13/22/570051322.db2.gz OCJYVEOENNFZGZ-IRLDBZIGSA-N 1 2 464.566 3.702 50 30 JHEALO 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C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000015934767 556072227 /nfs/dbraw/zinc/07/22/27/556072227.db2.gz OOCSGYWKKWHOTR-HJPURHCSSA-N 1 2 488.500 3.783 50 30 JHEALO C[N@@H+](Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)C[C@H]1COc2ccccc2O1 ZINC000023957192 556106534 /nfs/dbraw/zinc/10/65/34/556106534.db2.gz RRNNTCNBAHRTIC-SFHVURJKSA-N 1 2 458.543 3.920 50 30 JHEALO C[N@H+](Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)C[C@H]1COc2ccccc2O1 ZINC000023957192 556106537 /nfs/dbraw/zinc/10/65/37/556106537.db2.gz RRNNTCNBAHRTIC-SFHVURJKSA-N 1 2 458.543 3.920 50 30 JHEALO C=CCn1c(SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nc2sc(C)c(C)c2c1=O ZINC000024496872 556132640 /nfs/dbraw/zinc/13/26/40/556132640.db2.gz HCKGOGYCPCOOEY-UHFFFAOYSA-N 1 2 498.674 3.576 50 30 JHEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000017123461 556220193 /nfs/dbraw/zinc/22/01/93/556220193.db2.gz FZIBXIDOEBWECC-VWLOTQADSA-N 1 2 493.604 3.725 50 30 JHEALO 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CCCc1nc(N2CC[NH+](CC(=O)N[C@@H](C)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000097513863 569745406 /nfs/dbraw/zinc/74/54/06/569745406.db2.gz BYCHIQZVRIVGJC-NRFANRHFSA-N 1 2 489.664 3.626 50 30 JHEALO COc1ccc([C@H]2c3c(=N)n(CCCn4cc[nH+]c4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000101158925 569784999 /nfs/dbraw/zinc/78/49/99/569784999.db2.gz VQTZGMNKFIGIAX-OAQYLSRUSA-N 1 2 459.550 3.825 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101286980 569789115 /nfs/dbraw/zinc/78/91/15/569789115.db2.gz DZBZWTQELGOVIC-AYWGPLOBSA-N 1 2 488.500 3.868 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101286994 569789232 /nfs/dbraw/zinc/78/92/32/569789232.db2.gz QUDAUEQBQGEGNM-AYWGPLOBSA-N 1 2 488.500 3.868 50 30 JHEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102170078 569810536 /nfs/dbraw/zinc/81/05/36/569810536.db2.gz IEINFSPXWLBMMR-NPJIAGGLSA-N 1 2 478.589 3.865 50 30 JHEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102930614 569828034 /nfs/dbraw/zinc/82/80/34/569828034.db2.gz PMYCQLYYFPSCBU-ZHHPLPSFSA-N 1 2 484.980 3.801 50 30 JHEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102931647 569828470 /nfs/dbraw/zinc/82/84/70/569828470.db2.gz ZDXRHIXABFYAFF-ZHHPLPSFSA-N 1 2 463.578 3.523 50 30 JHEALO CCc1cccc(NC(=NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)NCc2ccncc2)c1 ZINC000045940137 569840387 /nfs/dbraw/zinc/84/03/87/569840387.db2.gz AHBAFYDVAJPVCH-UHFFFAOYSA-N 1 2 457.578 3.874 50 30 JHEALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/Cc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253530756 570102982 /nfs/dbraw/zinc/10/29/82/570102982.db2.gz XHCMFPDIAHSYCE-ZSXCUHAKSA-N 1 2 493.644 3.970 50 30 biogenic JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)c1C ZINC000102497428 130151052 /nfs/dbraw/zinc/15/10/52/130151052.db2.gz QBZBODGDLXHIST-HFEWCJDKSA-N 1 2 476.533 3.517 50 30 JHEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)c1C ZINC000102497428 130151056 /nfs/dbraw/zinc/15/10/56/130151056.db2.gz QBZBODGDLXHIST-HFEWCJDKSA-N 1 2 476.533 3.517 50 30 JHEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)c1C ZINC000102877381 130350360 /nfs/dbraw/zinc/35/03/60/130350360.db2.gz UCIZWGYKAMVIGF-PGVNHDJNSA-N 1 2 496.951 3.780 50 30 JHEALO COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)c1C ZINC000102877381 130350363 /nfs/dbraw/zinc/35/03/63/130350363.db2.gz UCIZWGYKAMVIGF-PGVNHDJNSA-N 1 2 496.951 3.780 50 30 JHEALO C=CCN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1Cl)CC2 ZINC000036038475 518843398 /nfs/dbraw/zinc/84/33/98/518843398.db2.gz RFKPQZWAQFQSNJ-MRXNPFEDSA-N 1 2 460.427 3.507 50 30 JHEALO C=CCOC(=O)c1sc2[nH]c(C[N@H+](Cc3ccccc3)C[C@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206779 518980449 /nfs/dbraw/zinc/98/04/49/518980449.db2.gz VXUFHFAVFRGLIE-FQEVSTJZSA-N 1 2 499.633 3.672 50 30 JHEALO C=CCOC(=O)c1sc2[nH]c(C[N@@H+](Cc3ccccc3)C[C@H](O)COCC(C)C)nc(=O)c2c1C ZINC000036206779 518980458 /nfs/dbraw/zinc/98/04/58/518980458.db2.gz VXUFHFAVFRGLIE-FQEVSTJZSA-N 1 2 499.633 3.672 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C ZINC000009994050 519018053 /nfs/dbraw/zinc/01/80/53/519018053.db2.gz MHNCTGMATNOQLP-VWLOTQADSA-N 1 2 494.563 4.000 50 30 JHEALO C=CCn1c(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nnc1C1CCCCC1 ZINC000022835712 519202083 /nfs/dbraw/zinc/20/20/83/519202083.db2.gz JYCUDGOSZYWCSM-UHFFFAOYSA-N 1 2 483.638 3.677 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009042603 521269724 /nfs/dbraw/zinc/26/97/24/521269724.db2.gz WNZVDANQWGIUAH-NRFANRHFSA-N 1 2 451.479 3.552 50 30 JHEALO CCn1cc(C(=O)Nc2nnc(C(C)C)s2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000020828822 523303031 /nfs/dbraw/zinc/30/30/31/523303031.db2.gz DFYGDNCJQCLFLA-UHFFFAOYSA-N 1 2 458.563 3.524 50 30 JHEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020650376 523719934 /nfs/dbraw/zinc/71/99/34/523719934.db2.gz UBAZFKFPCSUISP-NHDPSOOVSA-N 1 2 475.925 3.623 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009042231 525212865 /nfs/dbraw/zinc/21/28/65/525212865.db2.gz ZOYLFSMDQZZQAJ-SBXHHDGASA-N 1 2 476.529 3.585 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000009357898 527672006 /nfs/dbraw/zinc/67/20/06/527672006.db2.gz ZTQXLZBIQBZBEZ-JOCHJYFZSA-N 1 2 479.920 3.976 50 30 JHEALO O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000009357898 527672012 /nfs/dbraw/zinc/67/20/12/527672012.db2.gz ZTQXLZBIQBZBEZ-JOCHJYFZSA-N 1 2 479.920 3.976 50 30 JHEALO COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000001153942 553917476 /nfs/dbraw/zinc/91/74/76/553917476.db2.gz JLPATMJMTUVGMD-NRFANRHFSA-N 1 2 465.481 3.708 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008743822 554646707 /nfs/dbraw/zinc/64/67/07/554646707.db2.gz FWRJABIOEXAZKK-QHCPKHFHSA-N 1 2 461.518 3.959 50 30 JHEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008743822 554646709 /nfs/dbraw/zinc/64/67/09/554646709.db2.gz FWRJABIOEXAZKK-QHCPKHFHSA-N 1 2 461.518 3.959 50 30 JHEALO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008837852 554739106 /nfs/dbraw/zinc/73/91/06/554739106.db2.gz STFJOCHVRAZQHZ-QFIPXVFZSA-N 1 2 465.481 3.708 50 30 JHEALO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccco1)C[N@@H+](C)[C@@]21c2cc(Cl)ccc2N(C)C1=O ZINC000013592456 555527560 /nfs/dbraw/zinc/52/75/60/555527560.db2.gz ABRCIZNUNFFRMD-ARBPTSGCSA-N 1 2 474.007 3.619 50 30 JHEALO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccco1)C[N@H+](C)[C@@]21c2cc(Cl)ccc2N(C)C1=O ZINC000013592456 555527564 /nfs/dbraw/zinc/52/75/64/555527564.db2.gz ABRCIZNUNFFRMD-ARBPTSGCSA-N 1 2 474.007 3.619 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000019885016 555528393 /nfs/dbraw/zinc/52/83/93/555528393.db2.gz ZJCPRHLHRCCVIV-NRFANRHFSA-N 1 2 485.924 3.549 50 30 JHEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000013618954 555537619 /nfs/dbraw/zinc/53/76/19/555537619.db2.gz HNEKAAODVIQWLH-JOCHJYFZSA-N 1 2 470.953 3.649 50 30 JHEALO N#Cc1ccc(OC[C@H](O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000014044190 555674789 /nfs/dbraw/zinc/67/47/89/555674789.db2.gz CGIMCDMGVVNPOM-NRFANRHFSA-N 1 2 467.570 3.796 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000020228817 555719453 /nfs/dbraw/zinc/71/94/53/555719453.db2.gz SWXVJOWECIOXCO-VWLOTQADSA-N 1 2 492.572 3.561 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000020232073 555722062 /nfs/dbraw/zinc/72/20/62/555722062.db2.gz VVIRKHRILKEQNU-VWLOTQADSA-N 1 2 476.573 3.860 50 30 JHEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081304 556120266 /nfs/dbraw/zinc/12/02/66/556120266.db2.gz JVZLSKGVTIFMAO-XMMPIXPASA-N 1 2 465.594 3.990 50 30 JHEALO N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000027742874 556304776 /nfs/dbraw/zinc/30/47/76/556304776.db2.gz XEQGFJPIBOPMPP-UHFFFAOYSA-N 1 2 452.898 3.830 50 30 JHEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@@H+]3CCC[C@@H](c4nnc5n4CCCCC5)C3)sc2C1 ZINC000032894949 556525098 /nfs/dbraw/zinc/52/50/98/556525098.db2.gz RRLCMVXGWQTKSY-IAGOWNOFSA-N 1 2 452.628 3.881 50 30 JHEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@H+]3CCC[C@@H](c4nnc5n4CCCCC5)C3)sc2C1 ZINC000032894949 556525099 /nfs/dbraw/zinc/52/50/99/556525099.db2.gz RRLCMVXGWQTKSY-IAGOWNOFSA-N 1 2 452.628 3.881 50 30 JHEALO C=CC[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@H](c2ccccc2)N(C(C)=O)CC3)CC1 ZINC000034685680 569645117 /nfs/dbraw/zinc/64/51/17/569645117.db2.gz XDXSOCVRZDKKLI-SXOMAYOGSA-N 1 2 461.606 3.668 50 30 JHEALO C=CC[NH+]1CCN(C(=O)[C@H](CC)Oc2ccc3c(c2)[C@@H](c2ccccc2)N(C(C)=O)CC3)CC1 ZINC000034685681 569645128 /nfs/dbraw/zinc/64/51/28/569645128.db2.gz XDXSOCVRZDKKLI-RRPNLBNLSA-N 1 2 461.606 3.668 50 30 JHEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000095483875 569725319 /nfs/dbraw/zinc/72/53/19/569725319.db2.gz XKVWKCJYFALKEM-QFIPXVFZSA-N 1 2 479.920 3.976 50 30 JHEALO O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Cl)c1 ZINC000095483875 569725320 /nfs/dbraw/zinc/72/53/20/569725320.db2.gz XKVWKCJYFALKEM-QFIPXVFZSA-N 1 2 479.920 3.976 50 30 JHEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000101287591 569789555 /nfs/dbraw/zinc/78/95/55/569789555.db2.gz XBEMRECGYOQODU-SBXHHDGASA-N 1 2 473.529 3.969 50 30 JHEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000101287591 569789556 /nfs/dbraw/zinc/78/95/56/569789556.db2.gz XBEMRECGYOQODU-SBXHHDGASA-N 1 2 473.529 3.969 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102870680 569825851 /nfs/dbraw/zinc/82/58/51/569825851.db2.gz XDNOKJRZZBCVLD-IYGWJSLMSA-N 1 2 473.529 3.727 50 30 JHEALO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102870680 569825853 /nfs/dbraw/zinc/82/58/53/569825853.db2.gz XDNOKJRZZBCVLD-IYGWJSLMSA-N 1 2 473.529 3.727 50 30 JHEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000102932685 569828790 /nfs/dbraw/zinc/82/87/90/569828790.db2.gz FXVHJHBLNHGXDM-HOGKFDNTSA-N 1 2 470.591 3.681 50 30 JHEALO NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CC[NH+](Cc2nc3ccccc3[nH]2)CC1 ZINC000218503101 569883446 /nfs/dbraw/zinc/88/34/46/569883446.db2.gz VISGVCJKYMQBIK-UHFFFAOYSA-N 1 2 470.602 3.863 50 30 JHEALO