smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c(OC)c1OC ZINC000044904497 523396606 /nfs/dbraw/zinc/39/66/06/523396606.db2.gz YRYCELKTHQENLH-NTUHNPAUSA-N 0 1 469.519 3.560 40 0 JHABMN CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500109 555436534 /nfs/dbraw/zinc/43/65/34/555436534.db2.gz YBEKBTZDJBSDDE-OAQYLSRUSA-N 0 1 466.586 3.672 40 0 JHABMN CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)COc2ccc(Br)cc2)c1 ZINC000016681601 556151090 /nfs/dbraw/zinc/15/10/90/556151090.db2.gz OXBGNOUHHVWGJQ-UHFFFAOYSA-N 0 1 490.398 3.785 40 0 JHABMN COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 ZINC000028207018 556317666 /nfs/dbraw/zinc/31/76/66/556317666.db2.gz GVQJIICBKSPBNG-INIZCTEOSA-N 0 1 450.516 3.865 40 0 JHABMN C#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000033738090 569632894 /nfs/dbraw/zinc/63/28/94/569632894.db2.gz PSWIFWAOUBQCEH-OQLLNIDSSA-N 0 1 473.279 3.955 40 0 JHABMN Cc1ccc(CN2CCC3(CC2)c2ncc(-c4ccccc4)n2CCN3S(C)(=O)=O)s1 ZINC000096036920 569732408 /nfs/dbraw/zinc/73/24/08/569732408.db2.gz FGGBYFGGWFEIFW-UHFFFAOYSA-N 0 1 456.637 3.687 40 0 JHABMN COc1ccc([C@H]2c3c(O)n(-c4cccc(F)c4)c(O)c3ON2c2ccccc2)c(OC)c1OC ZINC000101231008 569787650 /nfs/dbraw/zinc/78/76/50/569787650.db2.gz NSOLINBOXUOZHN-HFMPRLQTSA-N 0 1 478.476 3.903 40 0 JHABMN COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCN1[C@]21C(=O)Nc2c1cc(C)cc2C ZINC000101351974 569794115 /nfs/dbraw/zinc/79/41/15/569794115.db2.gz UJPDBNVSNRGNTJ-CXLKWVGHSA-N 0 1 479.964 3.705 40 0 JHABMN CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)cc1 ZINC000038172299 569799784 /nfs/dbraw/zinc/79/97/84/569799784.db2.gz JUVHSACKESBSGG-UHFFFAOYSA-N 0 1 462.329 3.629 40 0 JHABMN Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(C)c1Cl ZINC000040913285 569834664 /nfs/dbraw/zinc/83/46/64/569834664.db2.gz CYHFXJRXCDHQEW-OAHLLOKOSA-N 0 1 460.943 3.954 40 0 JHABMN COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 ZINC000222806206 569891590 /nfs/dbraw/zinc/89/15/90/569891590.db2.gz ZFXGJIMKQPKLDT-UHFFFAOYSA-N 0 1 487.346 3.685 40 0 JHABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)s1 ZINC000223338146 569907953 /nfs/dbraw/zinc/90/79/53/569907953.db2.gz CVUAFSFAFITDBL-UHFFFAOYSA-N 0 1 457.364 3.884 40 0 JHABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)s1 ZINC000223380199 569909389 /nfs/dbraw/zinc/90/93/89/569909389.db2.gz UXVJQKQVWOBNES-UHFFFAOYSA-N 0 1 474.608 3.797 40 0 JHABMN C[C@@H](CCc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223473313 569912506 /nfs/dbraw/zinc/91/25/06/569912506.db2.gz WUQPHICKWQVNJA-ZDUSSCGKSA-N 0 1 450.973 3.743 40 0 JHABMN O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000224277992 569938991 /nfs/dbraw/zinc/93/89/91/569938991.db2.gz WTNVHLIXVXZDRR-UHFFFAOYSA-N 0 1 463.485 3.623 40 0 JHABMN O=C(Nc1nnc(S(=O)(=O)NCCSC2CCCCC2)s1)c1ccccc1Cl ZINC000224658316 569952511 /nfs/dbraw/zinc/95/25/11/569952511.db2.gz XACCSAONKOFYPP-UHFFFAOYSA-N 0 1 461.034 3.788 40 0 JHABMN C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)N1CCOCC1 ZINC000408601300 569969033 /nfs/dbraw/zinc/96/90/33/569969033.db2.gz FGIYSGDFSQUOLJ-LJQANCHMSA-N 0 1 482.558 3.906 40 0 JHABMN COc1ccc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)ccc2c1 ZINC000225064037 569972994 /nfs/dbraw/zinc/97/29/94/569972994.db2.gz ACMMINGIKRIGON-UHFFFAOYSA-N 0 1 490.603 3.832 40 0 JHABMN CSc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1NC(=O)C(C)C ZINC000225122339 569976353 /nfs/dbraw/zinc/97/63/53/569976353.db2.gz YEVVFKQYSTYPKT-UHFFFAOYSA-N 0 1 462.641 3.556 40 0 JHABMN Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 ZINC000225168125 569979678 /nfs/dbraw/zinc/97/96/78/569979678.db2.gz GAQYXFLRDVTVJO-UHFFFAOYSA-N 0 1 487.390 3.763 40 0 JHABMN CCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000225197581 569981844 /nfs/dbraw/zinc/98/18/44/569981844.db2.gz CVKSNEPPSUSCAU-UHFFFAOYSA-N 0 1 480.999 3.754 40 0 JHABMN CCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000225197636 569981848 /nfs/dbraw/zinc/98/18/48/569981848.db2.gz CELOHVIONQVLQO-UHFFFAOYSA-N 0 1 480.999 3.754 40 0 JHABMN O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000408630915 569982620 /nfs/dbraw/zinc/98/26/20/569982620.db2.gz XXVFIFNZIOAKGL-GOSISDBHSA-N 0 1 479.558 3.649 40 0 JHABMN CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCC4)cc3c2)c1 ZINC000408713007 570025294 /nfs/dbraw/zinc/02/52/94/570025294.db2.gz GAPLIJOSMOKUMV-UHFFFAOYSA-N 0 1 487.603 3.696 40 0 JHABMN CN1CCN(c2cc(C(=O)N3CCC[C@H](c4cccc(Cc5ccc(F)cc5)n4)C3)ccn2)CC1 ZINC000257204309 570109176 /nfs/dbraw/zinc/10/91/76/570109176.db2.gz ATXXOIDIKBJEKU-QHCPKHFHSA-N 0 1 473.596 3.978 40 0 JHABMN CC[C@H](C)CN1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257225518 570115772 /nfs/dbraw/zinc/11/57/72/570115772.db2.gz FGNZMCAEEZSCPC-BVZFJXPGSA-N 0 1 467.050 3.826 40 0 JHABMN C[NH+]1CCN(C(=O)c2cccc(-c3c[nH]nc3[C@@H]3CCC[N@@H+](CCOCc4ccccc4)C3)c2)CC1 ZINC000257256666 570125259 /nfs/dbraw/zinc/12/52/59/570125259.db2.gz KMKGEBMDMMNXGG-AREMUKBSSA-N 0 1 487.648 3.861 40 0 JHABMN CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCC[N@H+](CC(=O)Nc4ccccc4C(=O)[O-])[C@@H]3C[C@H]21 ZINC000257269009 570129279 /nfs/dbraw/zinc/12/92/79/570129279.db2.gz MOEFHCIOUQJXJU-XLRKYUMYSA-N 0 1 466.534 3.811 40 0 JHABMN CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCC[N@@H+](CC(=O)Nc4ccccc4C(=O)[O-])[C@@H]3C[C@H]21 ZINC000257269009 570129280 /nfs/dbraw/zinc/12/92/80/570129280.db2.gz MOEFHCIOUQJXJU-XLRKYUMYSA-N 0 1 466.534 3.811 40 0 JHABMN CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CC[N@@H+](Cc4ccccc4OCC(=O)[O-])C[C@H]3C[C@@H]21 ZINC000257272308 570130262 /nfs/dbraw/zinc/13/02/62/570130262.db2.gz NBXICJYUOAOVKG-XICBGYMWSA-N 0 1 453.535 3.995 40 0 JHABMN CN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(Cl)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257287721 570135054 /nfs/dbraw/zinc/13/50/54/570135054.db2.gz PRGAEJFCZWFWJQ-CZYKHXBRSA-N 0 1 479.980 3.823 40 0 JHABMN CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000408548410 570194240 /nfs/dbraw/zinc/19/42/40/570194240.db2.gz QZKNBMMNQMFPNB-UHFFFAOYSA-N 0 1 479.967 3.765 40 0 JHABMN Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000096402881 130079266 /nfs/dbraw/zinc/07/92/66/130079266.db2.gz YLUQWJAHLLAJBJ-IZXSZHORSA-N 0 1 451.526 3.888 40 0 JHABMN CCN(CC)CCN(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000016693695 520648278 /nfs/dbraw/zinc/64/82/78/520648278.db2.gz RASZEVNTHAUNMU-UHFFFAOYSA-N 0 1 465.424 3.715 40 0 JHABMN COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4C4CCN(C(C)=O)CC4)n3)cn2)cc1 ZINC000049155170 523746964 /nfs/dbraw/zinc/74/69/64/523746964.db2.gz MDANLFYDPQVEBP-QFIPXVFZSA-N 0 1 490.564 3.540 40 0 biogenic,in-vitro JHABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3c4cccc5cccc(c45)C3=O)cc2)n1 ZINC000022527110 524591637 /nfs/dbraw/zinc/59/16/37/524591637.db2.gz UNVBLMGDICFDSZ-UHFFFAOYSA-N 0 1 487.541 3.646 40 0 JHABMN CSCC[C@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000004127537 525597800 /nfs/dbraw/zinc/59/78/00/525597800.db2.gz ASANFQYZKSHHKR-LBCJCTBSSA-N 0 1 497.620 3.959 40 0 JHABMN COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]31)CC2 ZINC000008762943 554662903 /nfs/dbraw/zinc/66/29/03/554662903.db2.gz KVFNXTACKHFLKO-JYPROHJWSA-N 0 1 455.595 3.908 40 0 JHABMN CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498556 555422175 /nfs/dbraw/zinc/42/21/75/555422175.db2.gz WUCUATGLCKIHOX-XMMPIXPASA-N 0 1 480.613 3.918 40 0 JHABMN CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498556 555422178 /nfs/dbraw/zinc/42/21/78/555422178.db2.gz WUCUATGLCKIHOX-XMMPIXPASA-N 0 1 480.613 3.918 40 0 JHABMN COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 ZINC000014400443 555805881 /nfs/dbraw/zinc/80/58/81/555805881.db2.gz GQRGHTYIQVWHIP-INIZCTEOSA-N 0 1 486.546 3.919 40 0 JHABMN Cc1cc(C[C@@H](O)CN2CCN(C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl ZINC000027530958 556291389 /nfs/dbraw/zinc/29/13/89/556291389.db2.gz ZMUXPASZAVFSHP-NHCUHLMSSA-N 0 1 467.437 3.571 40 0 JHABMN COc1ccc(CNCNC[C@H](CO)[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC ZINC000019328659 556341842 /nfs/dbraw/zinc/34/18/42/556341842.db2.gz MBIMZLTYUHQLCC-KCWPFWIISA-N 0 1 456.627 3.767 40 0 JHABMN COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1OC ZINC000030853104 556378577 /nfs/dbraw/zinc/37/85/77/556378577.db2.gz FLHSMAFVMUGDAZ-UHFFFAOYSA-N 0 1 459.549 3.630 40 0 JHABMN CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(F)cc3)cc2)CC1 ZINC000008686496 562952785 /nfs/dbraw/zinc/95/27/85/562952785.db2.gz MKFRXHXTYSRVIZ-UHFFFAOYSA-N 0 1 459.525 3.521 40 0 JHABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c1 ZINC000057313702 569596711 /nfs/dbraw/zinc/59/67/11/569596711.db2.gz LAHHTPUEOQILEV-UHFFFAOYSA-N 0 1 481.405 3.659 40 0 JHABMN CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000033784866 569634871 /nfs/dbraw/zinc/63/48/71/569634871.db2.gz AYRAODBRFZDFIE-CBUXHAPBSA-N 0 1 451.526 3.685 40 0 JHABMN Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000034856480 569667365 /nfs/dbraw/zinc/66/73/65/569667365.db2.gz YLUQWJAHLLAJBJ-DHMIZTNRSA-N 0 1 451.526 3.888 40 0 JHABMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000049662115 569849947 /nfs/dbraw/zinc/84/99/47/569849947.db2.gz OENXBRAOGMLWJQ-YTKPIUIESA-N 0 1 450.623 3.602 40 0 JHABMN COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC ZINC000216308621 569878272 /nfs/dbraw/zinc/87/82/72/569878272.db2.gz ZPNYLTPJFMTRPN-OAHLLOKOSA-N 0 1 488.591 3.722 40 0 JHABMN Cc1ccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000222707189 569889138 /nfs/dbraw/zinc/88/91/38/569889138.db2.gz KLLSXVSQPLUUTN-UHFFFAOYSA-N 0 1 462.622 3.619 40 0 JHABMN Cc1cccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 ZINC000222946099 569895205 /nfs/dbraw/zinc/89/52/05/569895205.db2.gz OYWOILMIPJDXDA-UHFFFAOYSA-N 0 1 483.040 3.964 40 0 JHABMN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccccc3C)s2)c1 ZINC000223408571 569910299 /nfs/dbraw/zinc/91/02/99/569910299.db2.gz AANAQRWMORZCAV-UHFFFAOYSA-N 0 1 462.622 3.619 40 0 JHABMN O=C(Nc1nnc(S(=O)(=O)NCCCOC2CCCC2)s1)c1ccc(Cl)cc1Cl ZINC000224368901 569942329 /nfs/dbraw/zinc/94/23/29/569942329.db2.gz MDDUSWJCSGFTRC-UHFFFAOYSA-N 0 1 479.411 3.725 40 0 JHABMN CCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000224900525 569962413 /nfs/dbraw/zinc/96/24/13/569962413.db2.gz PPWUCGTWTAAJJM-UHFFFAOYSA-N 0 1 480.999 3.754 40 0 JHABMN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccccc2I)CC1 ZINC000408610762 569972601 /nfs/dbraw/zinc/97/26/01/569972601.db2.gz SBTOWWQFNAYCAU-IBGZPJMESA-N 0 1 496.320 3.794 40 0 JHABMN 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/nfs/dbraw/zinc/07/17/73/570071773.db2.gz HAVLKNBIULUQSG-UHFFFAOYSA-N 0 1 472.519 3.531 40 0 JHABMN Cc1cc2ncn(CCC(=O)N3CCCC[C@@H]3C3CCN(CC(=O)N4CCCC4)CC3)c2cc1C ZINC000257210017 570111132 /nfs/dbraw/zinc/11/11/32/570111132.db2.gz BSUBPOLMHMCLNS-RUZDIDTESA-N 0 1 479.669 3.759 40 0 JHABMN CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CC[N@@H+](Cc4ccccc4OCC(=O)[O-])C[C@H]3C[C@H]21 ZINC000257218403 570113577 /nfs/dbraw/zinc/11/35/77/570113577.db2.gz DDACXGLGGPCSDU-KJFBJOSPSA-N 0 1 453.535 3.995 40 0 JHABMN CC[C@@H](C)CN1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257225519 570115657 /nfs/dbraw/zinc/11/56/57/570115657.db2.gz FGNZMCAEEZSCPC-CJAUYULYSA-N 0 1 467.050 3.826 40 0 JHABMN CC[C@H](C)CN1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257225517 570115765 /nfs/dbraw/zinc/11/57/65/570115765.db2.gz FGNZMCAEEZSCPC-AVRWGWEMSA-N 0 1 467.050 3.826 40 0 JHABMN COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CC[N@@H+]3CC(=O)Nc3ccccc3C(=O)[O-])O[C@@H]21 ZINC000257231668 570117523 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480.999 3.754 40 0 JHABMN O=c1sc2cc(S(=O)(=O)NCCCN3CCc4ccccc4C3)ccc2n1Cc1ccccc1 ZINC000225751465 570020008 /nfs/dbraw/zinc/02/00/08/570020008.db2.gz XRBACARTTXAOGG-UHFFFAOYSA-N 0 1 493.654 3.838 40 0 JHABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccccc2Cl)s1 ZINC000225776958 570021023 /nfs/dbraw/zinc/02/10/23/570021023.db2.gz NJQNYKGORNRWCC-UHFFFAOYSA-N 0 1 483.040 3.964 40 0 JHABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1 ZINC000408922829 570077621 /nfs/dbraw/zinc/07/76/21/570077621.db2.gz TXSBXFBHMYTWRV-UHFFFAOYSA-N 0 1 456.520 3.831 40 0 JHABMN C[N@H+](Cc1ccc(OCCn2cccn2)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257200987 570108074 /nfs/dbraw/zinc/10/80/74/570108074.db2.gz AFQZOKAHWFJTEY-IBGZPJMESA-N 0 1 473.499 3.824 40 0 JHABMN CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1cccc(F)c1 ZINC000409046808 570108986 /nfs/dbraw/zinc/10/89/86/570108986.db2.gz MLNNIENLTXYDNT-OVCLIPMQSA-N 0 1 482.249 3.588 40 0 JHABMN CN(C)CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257235058 570118596 /nfs/dbraw/zinc/11/85/96/570118596.db2.gz GWFSOQCFKVVKKN-SANMLTNESA-N 0 1 472.029 3.938 40 0 JHABMN Cc1ccc2ncnc(NCCC(=O)N3CCC[C@@H]3c3nnc(Cc4ccc(F)cc4)[nH]3)c2c1 ZINC000257262942 570127291 /nfs/dbraw/zinc/12/72/91/570127291.db2.gz LNSFPVKVZSJNLT-OAQYLSRUSA-N 0 1 459.529 3.952 40 0 JHABMN Cc1ccc2ncnc(NCCC(=O)N3CCC[C@@H]3c3n[nH]c(Cc4ccc(F)cc4)n3)c2c1 ZINC000257262942 570127292 /nfs/dbraw/zinc/12/72/92/570127292.db2.gz LNSFPVKVZSJNLT-OAQYLSRUSA-N 0 1 459.529 3.952 40 0 JHABMN Cc1cnn(C)c1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257298939 570138014 /nfs/dbraw/zinc/13/80/14/570138014.db2.gz RNZMTCUNJVWBBK-AREMUKBSSA-N 0 1 488.076 3.516 40 0 JHABMN COc1cccc(C[C@H]2CC[C@@H]3CN(CC(=O)Nc4cc(OC)ccc4NC(C)=O)C[C@H]23)c1 ZINC000257308575 570141066 /nfs/dbraw/zinc/14/10/66/570141066.db2.gz TXGSNJXTVVNARU-TXTKFYIRSA-N 0 1 451.567 3.801 40 0 JHABMN CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013498559 555422218 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JHABMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1CCCN1CCOCC1 ZINC000223531320 569914818 /nfs/dbraw/zinc/91/48/18/569914818.db2.gz HEORITONQDSXDH-UIOOFZCWSA-N 0 1 490.677 3.790 40 0 JHABMN COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000223955133 569928373 /nfs/dbraw/zinc/92/83/73/569928373.db2.gz GNJYCPAIVTYLJO-UHFFFAOYSA-N 0 1 460.939 3.958 40 0 JHABMN O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2F)s1)c1ccc(Cl)cc1 ZINC000224264799 569938535 /nfs/dbraw/zinc/93/85/35/569938535.db2.gz LMOWBPHPONCTPO-UHFFFAOYSA-N 0 1 487.003 3.795 40 0 JHABMN O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(Cl)c(Cl)c1 ZINC000224276407 569938936 /nfs/dbraw/zinc/93/89/36/569938936.db2.gz JBLYTXGEOCIINQ-UHFFFAOYSA-N 0 1 464.378 3.911 40 0 JHABMN COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1 ZINC000224643150 569951942 /nfs/dbraw/zinc/95/19/42/569951942.db2.gz ZEODYWMFBCBGHA-UHFFFAOYSA-N 0 1 452.554 3.599 40 0 JHABMN CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)s1 ZINC000225141786 569977583 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JHABMN COc1ccc(C2(C(=O)N3CCC[C@@H](Cc4[n-]ncc4S(C)(=O)=O)C3)CCCCC2)cc1 ZINC000257205652 570109594 /nfs/dbraw/zinc/10/95/94/570109594.db2.gz AZZXQRFKKIBUET-SFHVURJKSA-N 0 1 459.612 3.505 40 0 JHABMN COc1ccc(C2(C(=O)N3CCC[C@@H](Cc4[nH]ncc4S(C)(=O)=O)C3)CCCCC2)cc1 ZINC000257205652 570109595 /nfs/dbraw/zinc/10/95/95/570109595.db2.gz AZZXQRFKKIBUET-SFHVURJKSA-N 0 1 459.612 3.505 40 0 JHABMN COc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC000257208478 570110507 /nfs/dbraw/zinc/11/05/07/570110507.db2.gz BMIKHKVZDGHUFO-LUKWVAJMSA-N 0 1 460.546 3.740 40 0 JHABMN CCOc1ccc(-c2cc(C(=O)N3CC[C@H](O)[C@@H](Oc4cccc(OC)c4)CC3)n[nH]2)cc1 ZINC000257230135 570117127 /nfs/dbraw/zinc/11/71/27/570117127.db2.gz GAYWNDATUHISFD-ZEQRLZLVSA-N 0 1 451.523 3.529 40 0 JHABMN Cc1nc2ccc(NC(=O)CN3CCO[C@@H](c4cc(CCOc5ccc(F)c(F)c5)n[nH]4)C3)cc2[nH]1 ZINC000257244424 570121288 /nfs/dbraw/zinc/12/12/88/570121288.db2.gz ILGPGYVXPWWEDS-XMMPIXPASA-N 0 1 496.518 3.506 40 0 JHABMN Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)CC2)cc1 ZINC000257262793 570127176 /nfs/dbraw/zinc/12/71/76/570127176.db2.gz LMYHPJDPQHOYKK-UHFFFAOYSA-N 0 1 472.593 3.744 40 0 JHABMN CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CC[N@@H+](Cc4ccc(OCC(=O)[O-])cc4)C[C@H]3C[C@H]21 ZINC000257268463 570129173 /nfs/dbraw/zinc/12/91/73/570129173.db2.gz MLTXCQGNGLZQHE-QSOCRCLWSA-N 0 1 453.535 3.995 40 0 JHABMN Cc1cc2nc(CCC(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc54)C3)[nH]c2c(C)c1 ZINC000257299538 570138273 /nfs/dbraw/zinc/13/82/73/570138273.db2.gz RQLMGUNPNMDPLL-MHZLTWQESA-N 0 1 472.593 3.545 40 0 JHABMN Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4ccnc(N5CCN(C)CC5)c4)C3)n2)c1 ZINC000257313389 570142575 /nfs/dbraw/zinc/14/25/75/570142575.db2.gz USEJYBHIRIOXAM-JOCHJYFZSA-N 0 1 472.593 3.744 40 0 JHABMN COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3C[N@@H+](CC(=O)Nc4ccccc4C(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257316122 570143321 /nfs/dbraw/zinc/14/33/21/570143321.db2.gz VEFNFECRVPXOLB-MDBVGZTOSA-N 0 1 480.561 3.971 40 0 JHABMN COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3C[N@H+](CC(=O)Nc4ccccc4C(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257316122 570143323 /nfs/dbraw/zinc/14/33/23/570143323.db2.gz VEFNFECRVPXOLB-MDBVGZTOSA-N 0 1 480.561 3.971 40 0 JHABMN CN(C)CC(=O)Nc1cc(-c2c[nH]nc2[C@H]2CCCCN2CCOCc2ccccc2)ccn1 ZINC000257332602 570148292 /nfs/dbraw/zinc/14/82/92/570148292.db2.gz XXZJUWLRBKUQNL-HSZRJFAPSA-N 0 1 462.598 3.716 40 0 JHABMN COc1ccccc1[C@@H](CNC(=O)[C@@H](CC(C)C)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)N1CCCCC1 ZINC000059782649 195412202 /nfs/dbraw/zinc/41/22/02/195412202.db2.gz JPLXCIWZSUYHRD-CBJLPSGESA-N 0 1 481.637 3.704 40 0 JHABMN CC(C)C[C@H]1N[C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@H]12 ZINC000014943576 519419335 /nfs/dbraw/zinc/41/93/35/519419335.db2.gz XBNNTUGQOATRFW-ZHBILRMLSA-N 0 1 486.399 3.984 40 0 JHABMN CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OCC ZINC000020459949 520944375 /nfs/dbraw/zinc/94/43/75/520944375.db2.gz BIERIHBWJGLFIG-UHFFFAOYSA-N 0 1 470.551 3.646 40 0 JHABMN 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570023406 /nfs/dbraw/zinc/02/34/06/570023406.db2.gz MAKWNDBVDRKSKU-UHFFFAOYSA-N 0 1 450.973 3.663 40 0 JHABMN CN(c1ccc2sc(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)cc2c1)S(C)(=O)=O ZINC000225851108 570024836 /nfs/dbraw/zinc/02/48/36/570024836.db2.gz DNLRDAHNXHZTGD-UHFFFAOYSA-N 0 1 487.632 3.604 40 0 JHABMN CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CC[N@@H+](Cc4ccc(OCC(=O)[O-])cc4)C[C@@H]3C[C@@H]21 ZINC000257231942 570117666 /nfs/dbraw/zinc/11/76/66/570117666.db2.gz GIUFQBUYNZOUCI-AOOPRCNYSA-N 0 1 453.535 3.995 40 0 JHABMN O=C([O-])c1cnc(N2CC[NH+](CCOc3ccc(F)cc3)CC2)nc1COc1ccccc1Cl ZINC000257269289 570129401 /nfs/dbraw/zinc/12/94/01/570129401.db2.gz MPISVSMOWCCAMQ-UHFFFAOYSA-N 0 1 486.931 3.747 40 0 JHABMN O=C(c1ccc(-n2cccn2)nc1)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 ZINC000257272434 570130470 /nfs/dbraw/zinc/13/04/70/570130470.db2.gz NCKGOEMOKKHSKW-SFHVURJKSA-N 0 1 462.941 3.895 40 0 JHABMN C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)c1ccc(C(=O)[O-])cc1 ZINC000257273911 570130726 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