smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1Cl ZINC000003654977 194351592 /nfs/dbraw/zinc/35/15/92/194351592.db2.gz NDSRMYHCTOKFFM-UHFFFAOYSA-N 0 1 459.749 3.821 10 0 JHAEMN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000004732412 194394112 /nfs/dbraw/zinc/39/41/12/194394112.db2.gz NQHMLLNIROOFBO-LBPRGKRZSA-N 0 1 481.368 3.724 10 0 JHAEMN O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@@]2=O ZINC000006578086 554553850 /nfs/dbraw/zinc/55/38/50/554553850.db2.gz DFTUJRGPIRVNGV-PGUFJCEWSA-N 0 1 491.588 3.978 10 0 aggregator JHAEMN COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1OC ZINC000011782646 555813361 /nfs/dbraw/zinc/81/33/61/555813361.db2.gz DWWZDVYBBVPDKL-JOCHJYFZSA-N 0 1 494.588 3.842 10 0 JHAEMN CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)[C@@H]1c1ccccc1C=CC(=O)OC(C)(C)C ZINC000030691250 556370266 /nfs/dbraw/zinc/37/02/66/556370266.db2.gz DKLVJXTUCNPMDC-RFAWQRTRSA-N 0 1 498.620 3.944 10 0 in-man JHAEMN O=C(Cc1cc(F)ccc1F)N1CCc2n[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)c2C1 ZINC000034809814 569661315 /nfs/dbraw/zinc/66/13/15/569661315.db2.gz WVKBRYPOOOTEFC-UHFFFAOYSA-N 0 1 478.543 3.910 10 0 JHAEMN COc1ccc(C(=O)Nc2cnc(N3CC[NH+](Cc4cccc(F)c4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064979061 523761006 /nfs/dbraw/zinc/76/10/06/523761006.db2.gz VVAOTEXOPPQPFP-UHFFFAOYSA-N 0 1 464.497 3.502 10 0 JHAEMN Cc1ccc2nc(SCC(=O)Nc3nonc3NC(=O)c3ccc(Br)cc3)[nH]c2c1 ZINC000020407749 526100900 /nfs/dbraw/zinc/10/09/00/526100900.db2.gz JUDMVRFIFNOFQJ-UHFFFAOYSA-N 0 1 487.339 4.000 10 0 JHAEMN COc1ccc(C(=O)Nc2cnc(N3CCC([N@@H+](C)CCCOC(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000096399426 130077093 /nfs/dbraw/zinc/07/70/93/130077093.db2.gz GBZGFPBTYKKSPT-UHFFFAOYSA-N 0 1 484.597 3.756 10 0 JHAEMN O=C([O-])c1cc(NS(=O)(=O)c2cc(F)ccc2F)ccc1N1CC[NH+](C2CCCCC2)CC1 ZINC000064491169 569618056 /nfs/dbraw/zinc/61/80/56/569618056.db2.gz XWQWARRFNPPRND-UHFFFAOYSA-N 0 1 479.549 3.919 10 0 JHAEMN COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4nc5ccc(Cl)cc5[nH]4)C3)CC2)c1 ZINC000033071385 526150377 /nfs/dbraw/zinc/15/03/77/526150377.db2.gz YANKWSJVTCTLQA-QGZVFWFLSA-N 0 1 453.974 3.790 10 0 JHAEMN COc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4nc5ccc(Cl)cc5[nH]4)C3)CC2)c1 ZINC000033071387 526151155 /nfs/dbraw/zinc/15/11/55/526151155.db2.gz YANKWSJVTCTLQA-KRWDZBQOSA-N 0 1 453.974 3.790 10 0 JHAEMN COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000002459259 554222493 /nfs/dbraw/zinc/22/24/93/554222493.db2.gz QCXYEOBLLCJGCZ-UHFFFAOYSA-N 0 1 451.342 3.558 10 0 JHAEMN CC(=O)c1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000002459295 554222956 /nfs/dbraw/zinc/22/29/56/554222956.db2.gz ZXCIOPQVEOEIHC-UHFFFAOYSA-N 0 1 463.353 3.752 10 0 JHAEMN CCOc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1 ZINC000004732398 521130162 /nfs/dbraw/zinc/13/01/62/521130162.db2.gz QMXMLYSJLAYBSR-GFCCVEGCSA-N 0 1 453.358 3.946 10 0 JHAEMN COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1OC ZINC000004732323 524685962 /nfs/dbraw/zinc/68/59/62/524685962.db2.gz JFEHIMKTOHBENW-NSHDSACASA-N 0 1 469.357 3.565 10 0 JHAEMN O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 ZINC000014995597 526600109 /nfs/dbraw/zinc/60/01/09/526600109.db2.gz UUHBMVTVLAYUOU-JOCHJYFZSA-N 0 1 452.526 3.964 10 0 JHAEMN O=C(c1cc(-c2ccccc2)[nH]n1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1 ZINC000014530752 555817661 /nfs/dbraw/zinc/81/76/61/555817661.db2.gz PPZJQIFOCHAZOW-QHCPKHFHSA-N 0 1 473.577 3.674 10 0 JHAEMN CC(C)(C)c1nc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)cc(C(F)(F)F)n1 ZINC000013913223 563004612 /nfs/dbraw/zinc/00/46/12/563004612.db2.gz KXVAICSRMHXLJN-UHFFFAOYSA-N 0 1 456.538 3.593 10 0 JHAEMN COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CCN(C)CC1 ZINC000001487796 194126021 /nfs/dbraw/zinc/12/60/21/194126021.db2.gz VFXRXIHKXXMGNA-UHFFFAOYSA-N 0 1 458.562 3.774 10 0 JHAEMN CC(=O)Nc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000002459314 194161501 /nfs/dbraw/zinc/16/15/01/194161501.db2.gz GLCLFPPNFNCOTH-UHFFFAOYSA-N 0 1 478.368 3.507 10 0 JHAEMN COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cc(F)ccc3F)C2)cc1 ZINC000014964792 525109537 /nfs/dbraw/zinc/10/95/37/525109537.db2.gz QUOOKWZETQDWJV-VWNXMTODSA-N 0 1 475.605 3.873 10 0 JHAEMN O=C(Nc1cnn(-c2ccc(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)cc2)c1)c1cccnc1 ZINC000012281512 527485580 /nfs/dbraw/zinc/48/55/80/527485580.db2.gz UETLHVGXZLEBKK-DEOSSOPVSA-N 0 1 480.572 3.914 10 0 JHAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000035911137 569726371 /nfs/dbraw/zinc/72/63/71/569726371.db2.gz HLLITCPWUNKAPZ-JBRSBNLGSA-N 0 1 470.013 3.507 10 0 JHAEMN COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1OC ZINC000004732319 524686575 /nfs/dbraw/zinc/68/65/75/524686575.db2.gz JFEHIMKTOHBENW-LLVKDONJSA-N 0 1 469.357 3.565 10 0 JHAEMN COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1OC ZINC000011782645 555813305 /nfs/dbraw/zinc/81/33/05/555813305.db2.gz DWWZDVYBBVPDKL-QFIPXVFZSA-N 0 1 494.588 3.842 10 0 JHAEMN O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1 ZINC000012129285 555911010 /nfs/dbraw/zinc/91/10/10/555911010.db2.gz RKMNJBRTBSOKJG-QFIPXVFZSA-N 0 1 452.526 3.964 10 0 JHAEMN Cc1cc(N2CCN(C)CC2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000038383419 563134114 /nfs/dbraw/zinc/13/41/14/563134114.db2.gz ABLYXLXBJMBVQN-JOCHJYFZSA-N 0 1 493.011 3.777 10 0 JHAEMN COc1cc(CN2CCC[C@H](c3nc(SCCN4CCOCC4)ncc3C)C2)ccc1F ZINC000020915470 195246374 /nfs/dbraw/zinc/24/63/74/195246374.db2.gz XLQDSQFLKZZTOV-FQEVSTJZSA-N 0 1 460.619 3.737 10 0 JHAEMN COc1cccc(-c2nn(C)c3sc(C(=O)NCCN4CCN(Cc5ccccc5)CC4)cc23)c1 ZINC000020233485 555724226 /nfs/dbraw/zinc/72/42/26/555724226.db2.gz QXMVAVLCOVBDHA-UHFFFAOYSA-N 0 1 489.645 3.858 10 0 JHAEMN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(Br)cc3)c21 ZINC000003654988 194351827 /nfs/dbraw/zinc/35/18/27/194351827.db2.gz YLFUJGDPDWWVGI-UHFFFAOYSA-N 0 1 474.174 3.921 10 0 JHAEMN CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCN(c3ccccc3OCC)CC1)C2 ZINC000014732020 521664553 /nfs/dbraw/zinc/66/45/53/521664553.db2.gz OWSCVGRJVDPMFV-NRFANRHFSA-N 0 1 465.642 3.607 10 0 JHAEMN COc1ccc(OC)c(NC(=O)CSc2nc(C=Cc3ccc(OC)c(OC)c3)n[nH]2)c1 ZINC000033477620 524852697 /nfs/dbraw/zinc/85/26/97/524852697.db2.gz BJTMKMWRGOEFNF-POHAHGRESA-N 0 1 456.524 3.740 10 0 JHAEMN O=C(/C=C\c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000033307046 527653646 /nfs/dbraw/zinc/65/36/46/527653646.db2.gz NNYVULZEFKSQNE-WCIBSUBMSA-N 0 1 459.325 3.692 10 0 JHAEMN CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2cccs2)CC1 ZINC000011999943 555882196 /nfs/dbraw/zinc/88/21/96/555882196.db2.gz DWHNWHROGIRSGO-UHFFFAOYSA-N 0 1 470.595 3.882 10 0 JHAEMN CSCCC(=O)NCc1nc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)oc1C ZINC000012151577 555924506 /nfs/dbraw/zinc/92/45/06/555924506.db2.gz YJAVOLTWXRTLJR-UHFFFAOYSA-N 0 1 463.556 3.959 10 0 JHAEMN CCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1 ZINC000004732372 521546175 /nfs/dbraw/zinc/54/61/75/521546175.db2.gz JFIQEBRAGVQHIY-LBPRGKRZSA-N 0 1 481.368 3.724 10 0 JHAEMN COc1ccc(OC)c(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1 ZINC000012244099 524824661 /nfs/dbraw/zinc/82/46/61/524824661.db2.gz XCFIEJBBHLACBH-HSZRJFAPSA-N 0 1 494.588 3.842 10 0 JHAEMN OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCc3ccccc3C2)[C@@H]1O ZINC000020464698 555791378 /nfs/dbraw/zinc/79/13/78/555791378.db2.gz BRWJYTKTHLVCTC-GIFPIDKJSA-N 0 1 494.582 3.515 10 0 biogenic JHAEMN O[C@H](c1nc2ccc(Br)cc2[nH]1)[C@H](O)c1nc2cc(Br)ccc2[nH]1 ZINC000048523225 569846086 /nfs/dbraw/zinc/84/60/86/569846086.db2.gz TWBMVNCWFVTKTP-KBPBESRZSA-N 0 1 452.106 3.731 10 0 JHAEMN O[C@H](c1nc2ccc(Br)cc2[nH]1)[C@H](O)c1nc2ccc(Br)cc2[nH]1 ZINC000048523225 569846087 /nfs/dbraw/zinc/84/60/87/569846087.db2.gz TWBMVNCWFVTKTP-KBPBESRZSA-N 0 1 452.106 3.731 10 0 JHAEMN COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]n2)c(OC)c1 ZINC000057477076 195343260 /nfs/dbraw/zinc/34/32/60/195343260.db2.gz QQRYIGPRYJWBFQ-UHFFFAOYSA-N 0 1 470.551 3.521 10 0 JHAEMN COC(=O)c1cc(CNC(=O)Cc2cccc(F)c2)cc(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000012246696 521849488 /nfs/dbraw/zinc/84/94/88/521849488.db2.gz BFIXGGXBTULJFG-UHFFFAOYSA-N 0 1 490.940 3.925 10 0 JHAEMN COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CCN(C5CCCCC5)CC4)c3C)ncc1CC2 ZINC000014883135 525505738 /nfs/dbraw/zinc/50/57/38/525505738.db2.gz QRIVWXLTOYYHCD-UHFFFAOYSA-N 0 1 486.620 3.835 10 0 JHAEMN CC(C)OCCC[N@@H+](C)C1CCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000096399424 535324022 /nfs/dbraw/zinc/32/40/22/535324022.db2.gz BZTSCJVPUBVUSY-UHFFFAOYSA-N 0 1 472.561 3.887 10 0 JHAEMN O=C(COc1ccccc1)NC1CCN(c2ccccc2C(=O)N2CCN(C3CCCC3)CC2)CC1 ZINC000037524981 569793441 /nfs/dbraw/zinc/79/34/41/569793441.db2.gz BSRXPEJLKKNPSS-UHFFFAOYSA-N 0 1 490.648 3.551 10 0 JHAEMN O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000064978779 526351760 /nfs/dbraw/zinc/35/17/60/526351760.db2.gz MDOOMJIDMTXXBD-UHFFFAOYSA-N 0 1 480.952 3.887 10 0 JHAEMN C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1ccc2c(c1)OCO2 ZINC000034707991 569650043 /nfs/dbraw/zinc/65/00/43/569650043.db2.gz KJIOLGSUXHDHKB-KRWDZBQOSA-N 0 1 468.517 3.977 10 0 JHAEMN COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000169678895 569869302 /nfs/dbraw/zinc/86/93/02/569869302.db2.gz HLLITCPWUNKAPZ-SONWIMMPSA-N 0 1 470.013 3.507 10 0 JHAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000169678895 569869303 /nfs/dbraw/zinc/86/93/03/569869303.db2.gz HLLITCPWUNKAPZ-SONWIMMPSA-N 0 1 470.013 3.507 10 0 JHAEMN CCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1 ZINC000004732370 521545590 /nfs/dbraw/zinc/54/55/90/521545590.db2.gz JFIQEBRAGVQHIY-GFCCVEGCSA-N 0 1 481.368 3.724 10 0 JHAEMN CC(C)OCCC[N@@H+](C)C1CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000096399425 535325134 /nfs/dbraw/zinc/32/51/34/535325134.db2.gz SCSJVUJDVSJFSJ-UHFFFAOYSA-N 0 1 454.571 3.748 10 0 JHAEMN COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCN(C5CCCCC5)CC4)c3C)nc1-2 ZINC000015008768 555853079 /nfs/dbraw/zinc/85/30/79/555853079.db2.gz DNVMUVDCFOGMGV-UHFFFAOYSA-N 0 1 486.620 3.835 10 0 JHAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000245279540 570061604 /nfs/dbraw/zinc/06/16/04/570061604.db2.gz HLLITCPWUNKAPZ-VDKIKQQVSA-N 0 1 470.013 3.507 10 0 JHAEMN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1 ZINC000004732408 194394089 /nfs/dbraw/zinc/39/40/89/194394089.db2.gz NQHMLLNIROOFBO-GFCCVEGCSA-N 0 1 481.368 3.724 10 0 JHAEMN O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCCN(Cc2cccs2)CC1 ZINC000014884722 527189622 /nfs/dbraw/zinc/18/96/22/527189622.db2.gz SUXRIXRMGKAKSV-HHHXNRCGSA-N 0 1 497.636 3.951 10 0 JHAEMN O=C(c1cc(-c2ccccc2)[nH]n1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1 ZINC000014530751 555817608 /nfs/dbraw/zinc/81/76/08/555817608.db2.gz PPZJQIFOCHAZOW-HSZRJFAPSA-N 0 1 473.577 3.674 10 0 JHAEMN CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccn1-c1nccs1)CC2 ZINC000014541052 555831369 /nfs/dbraw/zinc/83/13/69/555831369.db2.gz KAVMRRGFUJNEIZ-UHFFFAOYSA-N 0 1 475.618 3.720 10 0 JHAEMN COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c2cccc3N(C)C)CC1 ZINC000004475343 194390848 /nfs/dbraw/zinc/39/08/48/194390848.db2.gz GZQHTWYWDSMEAW-UHFFFAOYSA-N 0 1 496.677 3.795 10 0 JHAEMN COc1ccc([C@H](C)Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1OC ZINC000073708403 525338632 /nfs/dbraw/zinc/33/86/32/525338632.db2.gz YSKFSMPWMIULMO-KRWDZBQOSA-N 0 1 478.549 3.689 10 0 JHAEMN COc1ccc([C@H](C)Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1OC ZINC000073708403 525338636 /nfs/dbraw/zinc/33/86/36/525338636.db2.gz YSKFSMPWMIULMO-KRWDZBQOSA-N 0 1 478.549 3.689 10 0 JHAEMN CCOc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000002459284 194161439 /nfs/dbraw/zinc/16/14/39/194161439.db2.gz ACMNTAHVMXPWKE-UHFFFAOYSA-N 0 1 465.369 3.948 10 0 JHAEMN CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N1CCN(c3ccccc3OCC)CC1)C2 ZINC000014732022 521664302 /nfs/dbraw/zinc/66/43/02/521664302.db2.gz OWSCVGRJVDPMFV-OAQYLSRUSA-N 0 1 465.642 3.607 10 0 JHAEMN COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1OC ZINC000002496497 194161803 /nfs/dbraw/zinc/16/18/03/194161803.db2.gz PNVKYZUMQWIBIM-UHFFFAOYSA-N 0 1 481.368 3.566 10 0 JHAEMN CCOc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000004732400 194394058 /nfs/dbraw/zinc/39/40/58/194394058.db2.gz QMXMLYSJLAYBSR-LBPRGKRZSA-N 0 1 453.358 3.946 10 0 JHAEMN COc1ccc(OC)c(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1 ZINC000012244098 524826112 /nfs/dbraw/zinc/82/61/12/524826112.db2.gz XCFIEJBBHLACBH-QHCPKHFHSA-N 0 1 494.588 3.842 10 0 JHAEMN O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2o1 ZINC000012037323 555890404 /nfs/dbraw/zinc/89/04/04/555890404.db2.gz QRQBZTCKTWHYHZ-NRFANRHFSA-N 0 1 478.545 3.554 10 0 JHAEMN CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(OC)cc1OC ZINC000036343272 569766400 /nfs/dbraw/zinc/76/64/00/569766400.db2.gz HLUXBGPNPUSJAL-JOCHJYFZSA-N 0 1 455.555 3.741 10 0 JHAEMN COc1cc(Br)cc(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC ZINC000003785274 194361563 /nfs/dbraw/zinc/36/15/63/194361563.db2.gz OHMIBGFTDCPQGJ-QGZVFWFLSA-N 0 1 451.336 4.000 10 0 JHAEMN Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc21 ZINC000051119024 563204771 /nfs/dbraw/zinc/20/47/71/563204771.db2.gz ZWVZORIKUNOTCS-NRFANRHFSA-N 0 1 479.968 3.862 10 0 JHAEMN Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCC[NH+]3CCCC3)ccc2N2CCCCC2)cc1 ZINC000004001633 194368302 /nfs/dbraw/zinc/36/83/02/194368302.db2.gz AVRAMRQSBFHWII-UHFFFAOYSA-N 0 1 470.639 3.612 10 0 aggregator JHAEMN CC(=O)c1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1 ZINC000004732436 194394162 /nfs/dbraw/zinc/39/41/62/194394162.db2.gz JMIVWSWLWMBJJV-NSHDSACASA-N 0 1 451.342 3.750 10 0 JHAEMN CCOCCC[N@@H+](C)C1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000096399428 130077153 /nfs/dbraw/zinc/07/71/53/130077153.db2.gz XUOSHGCAWGKSEY-UHFFFAOYSA-N 0 1 454.571 3.668 10 0 JHAEMN O=C(Cc1ccc(F)cc1)N1CCc2n[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)c2C1 ZINC000034809816 569661279 /nfs/dbraw/zinc/66/12/79/569661279.db2.gz MLINOQPXBKCHSO-UHFFFAOYSA-N 0 1 460.553 3.771 10 0 JHAEMN CC1(C)[C@H](Cc2cc(CN3CCOCC3)on2)C[C@@H]1N(Cc1ccccn1)Cc1ccccn1 ZINC000067889715 291508069 /nfs/dbraw/zinc/50/80/69/291508069.db2.gz UHHHXMDZJLTDFE-RLWLMLJZSA-N 0 1 461.610 3.956 10 0 biogenic JHAEMN CC(=O)c1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1 ZINC000004732434 194394184 /nfs/dbraw/zinc/39/41/84/194394184.db2.gz JMIVWSWLWMBJJV-LLVKDONJSA-N 0 1 451.342 3.750 10 0 JHAEMN O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCCN(Cc2cccs2)CC1 ZINC000014884724 527146952 /nfs/dbraw/zinc/14/69/52/527146952.db2.gz SUXRIXRMGKAKSV-MHZLTWQESA-N 0 1 497.636 3.951 10 0 JHAEMN C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1ccc2c(c1)OCO2 ZINC000034707990 569650116 /nfs/dbraw/zinc/65/01/16/569650116.db2.gz KJIOLGSUXHDHKB-QGZVFWFLSA-N 0 1 468.517 3.977 10 0 JHAEMN O[C@H](c1nc2ccc(Br)cc2[nH]1)[C@@H](O)c1nc2cc(Br)ccc2[nH]1 ZINC000048523223 569846077 /nfs/dbraw/zinc/84/60/77/569846077.db2.gz TWBMVNCWFVTKTP-OKILXGFUSA-N 0 1 452.106 3.731 10 0 JHAEMN O[C@H](c1nc2cc(Br)ccc2[nH]1)[C@@H](O)c1nc2ccc(Br)cc2[nH]1 ZINC000048523223 569846078 /nfs/dbraw/zinc/84/60/78/569846078.db2.gz TWBMVNCWFVTKTP-OKILXGFUSA-N 0 1 452.106 3.731 10 0 JHAEMN COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cnn(C)c5)CC4)ccc3o2)cc1OC ZINC000014963037 524629798 /nfs/dbraw/zinc/62/97/98/524629798.db2.gz ICXKUSNXXHTZKF-UHFFFAOYSA-N 0 1 490.560 3.919 10 0 JHAEMN CCCCC(=O)Nc1cnc(N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1 ZINC000035511060 569698345 /nfs/dbraw/zinc/69/83/45/569698345.db2.gz XGQYYYLFMCZXTL-UHFFFAOYSA-N 0 1 460.962 3.763 10 0 JHAEMN CCOc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)cc1 ZINC000002459204 521131308 /nfs/dbraw/zinc/13/13/08/521131308.db2.gz NIVUFVKFLNSUCR-UHFFFAOYSA-N 0 1 453.358 3.948 10 0 JHAEMN O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000021651794 526350791 /nfs/dbraw/zinc/35/07/91/526350791.db2.gz PVDHCCJXKLMFKB-UHFFFAOYSA-N 0 1 486.981 3.948 10 0 JHAEMN O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2o1 ZINC000012037329 555890313 /nfs/dbraw/zinc/89/03/13/555890313.db2.gz QRQBZTCKTWHYHZ-OAQYLSRUSA-N 0 1 478.545 3.554 10 0 JHAEMN O[C@@H](c1nc2ccc(Br)cc2[nH]1)[C@@H](O)c1nc2cc(Br)ccc2[nH]1 ZINC000048523227 569846051 /nfs/dbraw/zinc/84/60/51/569846051.db2.gz TWBMVNCWFVTKTP-ZIAGYGMSSA-N 0 1 452.106 3.731 10 0 JHAEMN O[C@@H](c1nc2ccc(Br)cc2[nH]1)[C@@H](O)c1nc2ccc(Br)cc2[nH]1 ZINC000048523227 569846053 /nfs/dbraw/zinc/84/60/53/569846053.db2.gz TWBMVNCWFVTKTP-ZIAGYGMSSA-N 0 1 452.106 3.731 10 0 JHAEMN COc1ccc(S(=O)(=O)N(CCN(C)C)Cc2csc(COc3cccc(C)c3)n2)cc1 ZINC000036115333 525014024 /nfs/dbraw/zinc/01/40/24/525014024.db2.gz BUKCIBIUAQVJCF-UHFFFAOYSA-N 0 1 475.636 3.792 10 0 JHAEMN O=C(Nc1cnn(-c2ccc(C(=O)N[C@@H]3CCCN(Cc4ccccc4)C3)cc2)c1)c1cccnc1 ZINC000012281511 527485260 /nfs/dbraw/zinc/48/52/60/527485260.db2.gz UETLHVGXZLEBKK-XMMPIXPASA-N 0 1 480.572 3.914 10 0 JHAEMN COCc1ccc(C(=O)N2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)o1 ZINC000011995923 555878110 /nfs/dbraw/zinc/87/81/10/555878110.db2.gz QWSWIQUOJAALBX-UHFFFAOYSA-N 0 1 479.552 3.922 10 0 JHAEMN CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)cc1OC ZINC000036343270 569766406 /nfs/dbraw/zinc/76/64/06/569766406.db2.gz HLUXBGPNPUSJAL-QFIPXVFZSA-N 0 1 455.555 3.741 10 0 JHAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000245279539 570061536 /nfs/dbraw/zinc/06/15/36/570061536.db2.gz HLLITCPWUNKAPZ-GIFXNVAJSA-N 0 1 470.013 3.507 10 0 JHAEMN COc1cc(CN2CCC[C@@H](c3nc(SCCN4CCOCC4)ncc3C)C2)ccc1F ZINC000020915463 195246108 /nfs/dbraw/zinc/24/61/08/195246108.db2.gz XLQDSQFLKZZTOV-HXUWFJFHSA-N 0 1 460.619 3.737 10 0 JHAEMN CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2cccc(F)c2)CC1 ZINC000012281613 520962252 /nfs/dbraw/zinc/96/22/52/520962252.db2.gz JUFGPVRYZBNWKP-UHFFFAOYSA-N 0 1 482.556 3.959 10 0 JHAEMN O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000064979049 526350905 /nfs/dbraw/zinc/35/09/05/526350905.db2.gz WCVKZWQHUNUYRV-UHFFFAOYSA-N 0 1 452.461 3.633 10 0 JHAEMN O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O ZINC000006578085 554553891 /nfs/dbraw/zinc/55/38/91/554553891.db2.gz DFTUJRGPIRVNGV-DHUJRADRSA-N 0 1 491.588 3.978 10 0 aggregator JHAEMN O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 ZINC000014995595 526520648 /nfs/dbraw/zinc/52/06/48/526520648.db2.gz UUHBMVTVLAYUOU-QFIPXVFZSA-N 0 1 452.526 3.964 10 0 JHAEMN COc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2Cc2ccc(F)cc2)c1OC ZINC000013820623 562997505 /nfs/dbraw/zinc/99/75/05/562997505.db2.gz OHMIBGFTDCPQGJ-KRWDZBQOSA-N 0 1 451.336 4.000 10 0 JHAEMN CCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000004732258 194394041 /nfs/dbraw/zinc/39/40/41/194394041.db2.gz AZYXFTUSHOWURK-UHFFFAOYSA-N 0 1 493.379 3.726 10 0 JHAEMN O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1 ZINC000012129300 555911080 /nfs/dbraw/zinc/91/10/80/555911080.db2.gz RKMNJBRTBSOKJG-JOCHJYFZSA-N 0 1 452.526 3.964 10 0 JHAEMN COc1cc(I)cc(C(=O)NC[C@@H]2CCCN2Cc2ccc(F)cc2)c1OC ZINC000026385316 563027017 /nfs/dbraw/zinc/02/70/17/563027017.db2.gz NTCPWJJOPLDDTG-KRWDZBQOSA-N 0 1 498.336 3.842 10 0 JHAEMN CC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1 ZINC000040450461 569828507 /nfs/dbraw/zinc/82/85/07/569828507.db2.gz FXETWFQEXHECIG-UHFFFAOYSA-N 0 1 463.353 3.752 10 0 JHAEMN CCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)c1 ZINC000004732221 521545850 /nfs/dbraw/zinc/54/58/50/521545850.db2.gz CCZGSXHSBUMSOE-UHFFFAOYSA-N 0 1 481.368 3.726 10 0 JHAEMN CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)[C@H]1c1ccccc1C=CC(=O)OC(C)(C)C ZINC000000599089 553711392 /nfs/dbraw/zinc/71/13/92/553711392.db2.gz DKLVJXTUCNPMDC-QDEBQFNMSA-N 0 1 498.620 3.944 10 0 in-man JHAEMN