smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1cccc(C2=[NH+]CCN2)c1)c1cccc2c1cccc2S(=O)(=O)[N-]c1cccc(C2=[NH+]CCN2)c1 ZINC000001670607 551688607 /nfs/dbraw/zinc/68/86/07/551688607.db2.gz BLOVDEFOTHGANO-UHFFFAOYSA-N 0 3 574.688 3.141 40 0 KGABHN O=S(=O)([N-]c1ccc(C2=[NH+]CCN2)cc1)c1ccc2c(cccc2S(=O)(=O)[N-]c2ccc(C3=[NH+]CCN3)cc2)c1 ZINC000001670608 551688619 /nfs/dbraw/zinc/68/86/19/551688619.db2.gz JYFPXJARYTUFIS-UHFFFAOYSA-N 0 3 574.688 3.141 40 0 KGABHN O=S(=O)([N-]c1cccc(C2=[NH+]CCN2)c1)c1ccc2c(cccc2S(=O)(=O)[N-]c2cccc(C3=[NH+]CCN3)c2)c1 ZINC000001670609 551688552 /nfs/dbraw/zinc/68/85/52/551688552.db2.gz IAHOBEQSPQESET-UHFFFAOYSA-N 0 3 574.688 3.141 40 0 KGABHN CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN(C)C)c(=O)n2C3)cc1 ZINC000004237230 291775911 /nfs/dbraw/zinc/77/59/11/291775911.db2.gz SMWBMOYOHQJBJQ-RBBKRZOGSA-N 0 3 520.655 3.343 40 0 biogenic,in-vitro KGABHN CC(C)OCCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNCCCOC(C)C)cc2)cc1 ZINC000004783078 552481914 /nfs/dbraw/zinc/48/19/14/552481914.db2.gz MMEYZHIPSMNYDE-UHFFFAOYSA-N 0 3 562.733 3.206 40 0 KGABHN COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CCN4C[C@H]3CO)[C@@H](CO)CN1CC2 ZINC000004972685 552490861 /nfs/dbraw/zinc/49/08/61/552490861.db2.gz QJHZBKCUEXKPSQ-KVBKHCHESA-N 0 3 538.685 3.230 40 0 KGABHN COc1cc2c(cc1OC)[C@H]1CC3(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@H]3CO)[C@@H](CO)CN1CC2 ZINC000004972686 552490911 /nfs/dbraw/zinc/49/09/11/552490911.db2.gz QJHZBKCUEXKPSQ-UEXFBOQBSA-N 0 3 538.685 3.230 40 0 KGABHN COc1cc2c(cc1OC)[C@@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CCN4C[C@H]3CO)[C@@H](CO)CN1CC2 ZINC000004972687 552490875 /nfs/dbraw/zinc/49/08/75/552490875.db2.gz QJHZBKCUEXKPSQ-BRRXSZCWSA-N 0 3 538.685 3.230 40 0 KGABHN COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]3CO)[C@H](CO)CN1CC2 ZINC000004972688 552490896 /nfs/dbraw/zinc/49/08/96/552490896.db2.gz QJHZBKCUEXKPSQ-DBEGSYSXSA-N 0 3 538.685 3.230 40 0 KGABHN CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCN(Cc2ccccc2)CC1 ZINC000006133952 552535459 /nfs/dbraw/zinc/53/54/59/552535459.db2.gz ZWTMJYSSBVOLGG-UHFFFAOYSA-N 0 3 521.641 3.135 40 0 KGABHN CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1 ZINC000006196614 552568758 /nfs/dbraw/zinc/56/87/58/552568758.db2.gz BSFITJULTBDDMT-UHFFFAOYSA-N 0 3 512.676 3.425 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 ZINC000006511785 552597266 /nfs/dbraw/zinc/59/72/66/552597266.db2.gz SGHXMENPRPGIRG-SANMLTNESA-N 0 3 569.682 3.323 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 ZINC000006511788 552597273 /nfs/dbraw/zinc/59/72/73/552597273.db2.gz MKUXQVFUCPVURF-QHCPKHFHSA-N 0 3 513.618 3.207 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 ZINC000006511789 552597223 /nfs/dbraw/zinc/59/72/23/552597223.db2.gz OUGRCMSHVVADEB-NDEPHWFRSA-N 0 3 581.693 3.467 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 ZINC000006511793 552597241 /nfs/dbraw/zinc/59/72/41/552597241.db2.gz FFCLKJSLEUGLLO-VWLOTQADSA-N 0 3 525.629 3.351 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(O)cc1 ZINC000006511800 552597217 /nfs/dbraw/zinc/59/72/17/552597217.db2.gz ZTVNXPQQROMXMH-DEOSSOPVSA-N 0 3 525.629 3.011 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1 ZINC000006511803 552597219 /nfs/dbraw/zinc/59/72/19/552597219.db2.gz IDUBKVZFOZDSKI-DEOSSOPVSA-N 0 3 525.654 3.077 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 ZINC000006511815 552597248 /nfs/dbraw/zinc/59/72/48/552597248.db2.gz SGHXMENPRPGIRG-AREMUKBSSA-N 0 3 569.682 3.323 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 ZINC000006511819 552597235 /nfs/dbraw/zinc/59/72/35/552597235.db2.gz MKUXQVFUCPVURF-HSZRJFAPSA-N 0 3 513.618 3.207 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 ZINC000006511820 552597228 /nfs/dbraw/zinc/59/72/28/552597228.db2.gz OUGRCMSHVVADEB-MUUNZHRXSA-N 0 3 581.693 3.467 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 ZINC000006511823 552597211 /nfs/dbraw/zinc/59/72/11/552597211.db2.gz FFCLKJSLEUGLLO-RUZDIDTESA-N 0 3 525.629 3.351 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(O)cc1 ZINC000006511835 552597520 /nfs/dbraw/zinc/59/75/20/552597520.db2.gz ZTVNXPQQROMXMH-XMMPIXPASA-N 0 3 525.629 3.011 40 0 KGABHN CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1 ZINC000006511836 552597491 /nfs/dbraw/zinc/59/74/91/552597491.db2.gz IDUBKVZFOZDSKI-XMMPIXPASA-N 0 3 525.654 3.077 40 0 KGABHN COc1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)N3CCN(c4ccccc4OC)CC3)nn2)cc1 ZINC000008254071 1059007908 /nfs/dbraw/zinc/00/79/08/1059007908.db2.gz IFTSPJJIRORFBB-ARNLJNQMSA-N 0 3 516.646 3.022 40 0 biogenic,in-vitro KGABHN CC(=O)Oc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4C3C2=O)cc1 ZINC000008738587 553130942 /nfs/dbraw/zinc/13/09/42/553130942.db2.gz HBMOWCNXOACRIR-POTDNYQPSA-N 0 3 519.517 3.087 40 0 KGABHN CC(=O)Oc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3C2=O)cc1 ZINC000008741124 553132376 /nfs/dbraw/zinc/13/23/76/553132376.db2.gz HBMOWCNXOACRIR-QUMGSSFMSA-N 0 3 519.517 3.087 40 0 KGABHN Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000012705717 553415856 /nfs/dbraw/zinc/41/58/56/553415856.db2.gz HVYGPWROPNSDOQ-UHFFFAOYSA-N 0 3 527.629 3.051 40 0 KGABHN COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195442 553556461 /nfs/dbraw/zinc/55/64/61/553556461.db2.gz BWJXGYXTUPJBPB-UHFFFAOYSA-N 0 3 510.776 3.175 40 0 KGABHN COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1Cl ZINC000016195765 553556677 /nfs/dbraw/zinc/55/66/77/553556677.db2.gz HGTWCWKSQBKNAA-UHFFFAOYSA-N 0 3 510.776 3.175 40 0 KGABHN CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688490 553573127 /nfs/dbraw/zinc/57/31/27/553573127.db2.gz NNJPPUXDIOIRRH-UHFFFAOYSA-N 0 3 508.348 3.051 40 0 KGABHN CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1F ZINC000016688719 553573261 /nfs/dbraw/zinc/57/32/61/553573261.db2.gz MTGPCNZXBYCFGZ-UHFFFAOYSA-N 0 3 508.348 3.051 40 0 KGABHN COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC ZINC000019360910 553613806 /nfs/dbraw/zinc/61/38/06/553613806.db2.gz RAKMEVTWDRVWRD-DEOSSOPVSA-N 0 3 509.655 3.327 40 0 KGABHN COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC ZINC000019360913 193882260 /nfs/dbraw/zinc/88/22/60/193882260.db2.gz RAKMEVTWDRVWRD-XMMPIXPASA-N 0 3 509.655 3.327 40 0 KGABHN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019941383 553644007 /nfs/dbraw/zinc/64/40/07/553644007.db2.gz CAFWJXXYSKSBIF-JYFHCDHNSA-N 0 3 505.667 3.296 40 0 KGABHN CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019941384 553643910 /nfs/dbraw/zinc/64/39/10/553643910.db2.gz CAFWJXXYSKSBIF-OZXSUGGESA-N 0 3 505.667 3.296 40 0 KGABHN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019941385 553643992 /nfs/dbraw/zinc/64/39/92/553643992.db2.gz CAFWJXXYSKSBIF-ZEQKJWHPSA-N 0 3 505.667 3.296 40 0 KGABHN CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019941386 553644030 /nfs/dbraw/zinc/64/40/30/553644030.db2.gz CAFWJXXYSKSBIF-BVAGGSTKSA-N 0 3 505.667 3.296 40 0 KGABHN Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019941608 553645279 /nfs/dbraw/zinc/64/52/79/553645279.db2.gz IJUQMFNNFPGFLG-JYFHCDHNSA-N 0 3 505.667 3.350 40 0 KGABHN Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019941609 553645213 /nfs/dbraw/zinc/64/52/13/553645213.db2.gz IJUQMFNNFPGFLG-OZXSUGGESA-N 0 3 505.667 3.350 40 0 KGABHN Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019941610 553645251 /nfs/dbraw/zinc/64/52/51/553645251.db2.gz IJUQMFNNFPGFLG-ZEQKJWHPSA-N 0 3 505.667 3.350 40 0 KGABHN Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019941611 553645241 /nfs/dbraw/zinc/64/52/41/553645241.db2.gz IJUQMFNNFPGFLG-BVAGGSTKSA-N 0 3 505.667 3.350 40 0 KGABHN CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080451 553678799 /nfs/dbraw/zinc/67/87/99/553678799.db2.gz IMFNOLSUHHGEJP-JYFHCDHNSA-N 0 3 521.666 3.132 40 0 KGABHN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080455 553678822 /nfs/dbraw/zinc/67/88/22/553678822.db2.gz IMFNOLSUHHGEJP-OZXSUGGESA-N 0 3 521.666 3.132 40 0 KGABHN CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080459 553678871 /nfs/dbraw/zinc/67/88/71/553678871.db2.gz IMFNOLSUHHGEJP-ZEQKJWHPSA-N 0 3 521.666 3.132 40 0 KGABHN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080462 553678848 /nfs/dbraw/zinc/67/88/48/553678848.db2.gz IMFNOLSUHHGEJP-BVAGGSTKSA-N 0 3 521.666 3.132 40 0 KGABHN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080862 553679577 /nfs/dbraw/zinc/67/95/77/553679577.db2.gz DLVAYLZPYJOSFD-HHHXNRCGSA-N 0 3 527.629 3.331 40 0 KGABHN O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080864 553679728 /nfs/dbraw/zinc/67/97/28/553679728.db2.gz DLVAYLZPYJOSFD-MHZLTWQESA-N 0 3 527.629 3.331 40 0 KGABHN CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C2CCCCC2)CC1 ZINC000020080868 553679624 /nfs/dbraw/zinc/67/96/24/553679624.db2.gz MRHJJZQOAKTOAX-DEOSSOPVSA-N 0 3 507.639 3.428 40 0 KGABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C2CCCCC2)CC1 ZINC000020080871 553679657 /nfs/dbraw/zinc/67/96/57/553679657.db2.gz MRHJJZQOAKTOAX-XMMPIXPASA-N 0 3 507.639 3.428 40 0 KGABHN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080873 553679666 /nfs/dbraw/zinc/67/96/66/553679666.db2.gz KAAWEFIAVFQZEQ-RUZDIDTESA-N 0 3 505.623 3.398 40 0 KGABHN O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080877 553679566 /nfs/dbraw/zinc/67/95/66/553679566.db2.gz KAAWEFIAVFQZEQ-VWLOTQADSA-N 0 3 505.623 3.398 40 0 KGABHN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(F)cc3)C2)cc1 ZINC000020503582 553667554 /nfs/dbraw/zinc/66/75/54/553667554.db2.gz FAWVQCCSODKGRI-VQTJNVASSA-N 0 3 510.591 3.366 40 0 biogenic,in-vitro KGABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000020636960 553681464 /nfs/dbraw/zinc/68/14/64/553681464.db2.gz IEKCPONHVRMGGF-NHCUHLMSSA-N 0 3 504.509 3.242 40 0 KGABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000020636964 553681466 /nfs/dbraw/zinc/68/14/66/553681466.db2.gz IEKCPONHVRMGGF-LEWJYISDSA-N 0 3 504.509 3.242 40 0 KGABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000020636968 553681461 /nfs/dbraw/zinc/68/14/61/553681461.db2.gz IEKCPONHVRMGGF-RTWAWAEBSA-N 0 3 504.509 3.242 40 0 KGABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000020636972 553681489 /nfs/dbraw/zinc/68/14/89/553681489.db2.gz IEKCPONHVRMGGF-SFTDATJTSA-N 0 3 504.509 3.242 40 0 KGABHN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000022872964 553766097 /nfs/dbraw/zinc/76/60/97/553766097.db2.gz INNBPDFEWMSQSR-HHHXNRCGSA-N 0 3 545.619 3.470 40 0 KGABHN O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000022872968 553766156 /nfs/dbraw/zinc/76/61/56/553766156.db2.gz INNBPDFEWMSQSR-MHZLTWQESA-N 0 3 545.619 3.470 40 0 KGABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(Cl)cc(Cl)c2)cc1 ZINC000022933230 553767681 /nfs/dbraw/zinc/76/76/81/553767681.db2.gz CDNUXDNQYHBFPO-UHFFFAOYSA-N 0 3 513.491 3.251 40 0 KGABHN CN1CCN(CCCNC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000022934698 553767774 /nfs/dbraw/zinc/76/77/74/553767774.db2.gz DHGIOAPGBGUSCJ-UHFFFAOYSA-N 0 3 513.491 3.327 40 0 KGABHN CN1CCN(CCCNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000022934707 553767784 /nfs/dbraw/zinc/76/77/84/553767784.db2.gz QCAXRNUAFYPGJQ-UHFFFAOYSA-N 0 3 506.672 3.449 40 0 KGABHN CN1CCN(CCCNC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 ZINC000022935169 553768126 /nfs/dbraw/zinc/76/81/26/553768126.db2.gz XERCBXJIKBRIBI-UHFFFAOYSA-N 0 3 506.672 3.449 40 0 KGABHN CN1CCN(CCCNC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)CC1 ZINC000022935216 553768132 /nfs/dbraw/zinc/76/81/32/553768132.db2.gz ARCHDMPSEGYHGB-UHFFFAOYSA-N 0 3 513.491 3.327 40 0 KGABHN COc1ccccc1NC(=O)COc1c(I)cc(CNC(C)(C)CO)cc1OC ZINC000036612693 554226075 /nfs/dbraw/zinc/22/60/75/554226075.db2.gz ZFXKGEHAQIOLNM-UHFFFAOYSA-N 0 3 514.360 3.186 40 0 KGABHN O=C(CC1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1 ZINC000039964044 554281625 /nfs/dbraw/zinc/28/16/25/554281625.db2.gz KZKWCTNFZLTVHC-HXUWFJFHSA-N 0 3 503.481 3.184 40 0 KGABHN O=C(CC1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1 ZINC000039964045 554281684 /nfs/dbraw/zinc/28/16/84/554281684.db2.gz KZKWCTNFZLTVHC-FQEVSTJZSA-N 0 3 503.481 3.184 40 0 KGABHN COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(-c4ccccc4)cc3)[C@@H]2O)CC1 ZINC000067879457 554534571 /nfs/dbraw/zinc/53/45/71/554534571.db2.gz LCAJLEJSSUNEAC-PZXNIVHWSA-N 0 3 501.627 3.127 40 0 biogenic,in-vitro KGABHN CN1C(=O)C(Cc2c(Cl)cccc2Cl)(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C1=S ZINC000070670075 553600112 /nfs/dbraw/zinc/60/01/12/553600112.db2.gz NWAGSDVYYITWJG-CVEARBPZSA-N 0 3 533.481 3.019 40 0 KGABHN CCNC(=O)[C@H](Cc1ccc(O)c(C(C)(C)C)c1)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC ZINC000078938167 553665838 /nfs/dbraw/zinc/66/58/38/553665838.db2.gz KSDWAJPUTRBIRR-KLJDGLGGSA-N 0 3 556.723 3.306 40 0 in-vitro KGABHN CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316355 553749380 /nfs/dbraw/zinc/74/93/80/553749380.db2.gz VEAPZCOXUZHTML-MSDNZYNRSA-N 0 3 524.658 3.010 40 0 biogenic,in-vitro KGABHN CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316356 553749347 /nfs/dbraw/zinc/74/93/47/553749347.db2.gz VEAPZCOXUZHTML-JQIUXCOBSA-N 0 3 524.658 3.010 40 0 biogenic,in-vitro KGABHN CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316357 553749553 /nfs/dbraw/zinc/74/95/53/553749553.db2.gz VEAPZCOXUZHTML-HKJVFZJPSA-N 0 3 524.658 3.010 40 0 biogenic,in-vitro KGABHN CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316358 553749360 /nfs/dbraw/zinc/74/93/60/553749360.db2.gz VEAPZCOXUZHTML-JLCYRNKRSA-N 0 3 524.658 3.010 40 0 biogenic,in-vitro KGABHN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005828 554058845 /nfs/dbraw/zinc/05/88/45/554058845.db2.gz GFIOPFDTUAHYOR-AREMUKBSSA-N 0 3 565.740 3.389 40 0 KGABHN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005829 554058859 /nfs/dbraw/zinc/05/88/59/554058859.db2.gz GFIOPFDTUAHYOR-SANMLTNESA-N 0 3 565.740 3.389 40 0 KGABHN CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005911 554059443 /nfs/dbraw/zinc/05/94/43/554059443.db2.gz OCVXEMJTCVBMOR-AREMUKBSSA-N 0 3 565.740 3.042 40 0 KGABHN CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005912 554059506 /nfs/dbraw/zinc/05/95/06/554059506.db2.gz OCVXEMJTCVBMOR-SANMLTNESA-N 0 3 565.740 3.042 40 0 KGABHN CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005921 554059619 /nfs/dbraw/zinc/05/96/19/554059619.db2.gz CHBMKYGRIHYFPC-AREMUKBSSA-N 0 3 581.739 3.402 40 0 KGABHN CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005922 554059480 /nfs/dbraw/zinc/05/94/80/554059480.db2.gz CHBMKYGRIHYFPC-SANMLTNESA-N 0 3 581.739 3.402 40 0 KGABHN CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005925 554059534 /nfs/dbraw/zinc/05/95/34/554059534.db2.gz CRWYYVGKXMLLKH-XMMPIXPASA-N 0 3 555.676 3.143 40 0 KGABHN CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000098005926 554059548 /nfs/dbraw/zinc/05/95/48/554059548.db2.gz CRWYYVGKXMLLKH-DEOSSOPVSA-N 0 3 555.676 3.143 40 0 KGABHN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCCN2CCN(C)CC2)cc1 ZINC000100080184 554206500 /nfs/dbraw/zinc/20/65/00/554206500.db2.gz HXLJMLOVUOBRIP-UHFFFAOYSA-N 0 3 536.698 3.458 40 0 KGABHN CC1CCN(C[C@@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@@H](O)CN4CCC(C)CC4)cc3)cc2)CC1 ZINC000101210490 554679275 /nfs/dbraw/zinc/67/92/75/554679275.db2.gz BSNIHDRWOGMKQA-WMPKNSHKSA-N 0 3 560.757 3.463 40 0 KGABHN CC1CCN(C[C@@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@H](O)CN4CCC(C)CC4)cc3)cc2)CC1 ZINC000101210492 554679339 /nfs/dbraw/zinc/67/93/39/554679339.db2.gz BSNIHDRWOGMKQA-CLJLJLNGSA-N 0 3 560.757 3.463 40 0 KGABHN CC1CCN(C[C@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@@H](O)CN4CCC(C)CC4)cc3)cc2)CC1 ZINC000101210494 554679255 /nfs/dbraw/zinc/67/92/55/554679255.db2.gz BSNIHDRWOGMKQA-UIOOFZCWSA-N 0 3 560.757 3.463 40 0 KGABHN CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000101378284 554747308 /nfs/dbraw/zinc/74/73/08/554747308.db2.gz MZEOSVPWMSEFPW-UTWBDPIXSA-N 0 3 577.600 3.200 40 0 in-vitro KGABHN CC(=O)Oc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3C2=O)cc1 ZINC000101592982 554803360 /nfs/dbraw/zinc/80/33/60/554803360.db2.gz HBMOWCNXOACRIR-SSUZURRFSA-N 0 3 519.517 3.087 40 0 KGABHN CC(=O)Oc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4C3C2=O)cc1 ZINC000101592991 554803373 /nfs/dbraw/zinc/80/33/73/554803373.db2.gz HBMOWCNXOACRIR-ZJSPYRCASA-N 0 3 519.517 3.087 40 0 KGABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000102099131 554880881 /nfs/dbraw/zinc/88/08/81/554880881.db2.gz AZIQVCNUSABZKX-FCHUYYIVSA-N 0 3 534.535 3.338 40 0 KGABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000102099135 554880886 /nfs/dbraw/zinc/88/08/86/554880886.db2.gz AZIQVCNUSABZKX-VXKWHMMOSA-N 0 3 534.535 3.338 40 0 KGABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000102099140 554880876 /nfs/dbraw/zinc/88/08/76/554880876.db2.gz AZIQVCNUSABZKX-FGZHOGPDSA-N 0 3 534.535 3.338 40 0 KGABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000102099146 554880935 /nfs/dbraw/zinc/88/09/35/554880935.db2.gz AZIQVCNUSABZKX-YADHBBJMSA-N 0 3 534.535 3.338 40 0 KGABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099302 554880854 /nfs/dbraw/zinc/88/08/54/554880854.db2.gz SHOBWNSIGDHZFM-YADHBBJMSA-N 0 3 564.561 3.260 40 0 KGABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099307 554880953 /nfs/dbraw/zinc/88/09/53/554880953.db2.gz SHOBWNSIGDHZFM-VXKWHMMOSA-N 0 3 564.561 3.260 40 0 KGABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099314 554881178 /nfs/dbraw/zinc/88/11/78/554881178.db2.gz SHOBWNSIGDHZFM-FGZHOGPDSA-N 0 3 564.561 3.260 40 0 KGABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102099320 554881229 /nfs/dbraw/zinc/88/12/29/554881229.db2.gz SHOBWNSIGDHZFM-FCHUYYIVSA-N 0 3 564.561 3.260 40 0 KGABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000102252364 554904011 /nfs/dbraw/zinc/90/40/11/554904011.db2.gz GOCCZDZBPGEOSN-YADHBBJMSA-N 0 3 534.535 3.251 40 0 KGABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000102252370 554903973 /nfs/dbraw/zinc/90/39/73/554903973.db2.gz GOCCZDZBPGEOSN-VXKWHMMOSA-N 0 3 534.535 3.251 40 0 KGABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102252376 554903940 /nfs/dbraw/zinc/90/39/40/554903940.db2.gz GOCCZDZBPGEOSN-FGZHOGPDSA-N 0 3 534.535 3.251 40 0 KGABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102252381 554903981 /nfs/dbraw/zinc/90/39/81/554903981.db2.gz GOCCZDZBPGEOSN-FCHUYYIVSA-N 0 3 534.535 3.251 40 0 KGABHN COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000102407368 554922069 /nfs/dbraw/zinc/92/20/69/554922069.db2.gz YKGMDPKLXSABEM-HSZRJFAPSA-N 0 3 558.104 3.267 40 0 KGABHN COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000102407370 554922072 /nfs/dbraw/zinc/92/20/72/554922072.db2.gz YKGMDPKLXSABEM-QHCPKHFHSA-N 0 3 558.104 3.267 40 0 KGABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000105345929 571403293 /nfs/dbraw/zinc/40/32/93/571403293.db2.gz OBFQMYQCQPVVRC-UHFFFAOYSA-N 0 3 529.630 3.416 40 0 KGABHN CN1CCN(CCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000113629129 571441685 /nfs/dbraw/zinc/44/16/85/571441685.db2.gz BYZKNQJXMDOXJX-UHFFFAOYSA-N 0 3 533.016 3.308 40 0 KGABHN CN1CCN(CCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000113631987 571441852 /nfs/dbraw/zinc/44/18/52/571441852.db2.gz XOIWECFIBWNWQB-UHFFFAOYSA-N 0 3 533.016 3.308 40 0 KGABHN O=[S@](O[C@]1(C2=NCCN2)[C@@H]([S@@](=O)Oc2ccccc2)N2CCNC2=C(S(=O)(=O)c2ccccc2)[C@H]1c1cccnc1)c1ccccc1 ZINC000150602748 571522690 /nfs/dbraw/zinc/52/26/90/571522690.db2.gz NUYBYFCXANVATG-MTXXTZAESA-N 0 3 689.841 3.276 40 0 KGABHN O=[S@](O[C@@]1(C2=NCCN2)[C@H](c2cccnc2)C(S(=O)(=O)c2ccccc2)=C2NCCN2[C@H]1[S@@](=O)Oc1ccccc1)c1ccccc1 ZINC000150602756 571522651 /nfs/dbraw/zinc/52/26/51/571522651.db2.gz NUYBYFCXANVATG-AZMPXYNRSA-N 0 3 689.841 3.276 40 0 KGABHN CN1CCC(Oc2ccc(NC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)CC1 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COc1ccc(CN2CCC3(CC2)CCOc2cc(-c4ccccc4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548889059 1060046516 /nfs/dbraw/zinc/04/65/16/1060046516.db2.gz FQAURLWLKDCALL-IAPPQJPRSA-N 0 3 591.730 3.420 40 0 KGABHN COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccccc4OC)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1 ZINC001548889596 1060046978 /nfs/dbraw/zinc/04/69/78/1060046978.db2.gz HRIXNRWEYCYSPN-IAPPQJPRSA-N 0 3 621.756 3.428 40 0 KGABHN O=C1NC2(CCN(Cc3cccs3)CC2)CCOc2cc(-c3ccccc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890180 1060047608 /nfs/dbraw/zinc/04/76/08/1060047608.db2.gz MTFZSYAHLLEKCN-NOZRDPDXSA-N 0 3 567.733 3.473 40 0 KGABHN COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4cccs4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1 ZINC001548891140 1060049425 /nfs/dbraw/zinc/04/94/25/1060049425.db2.gz XWVOPBXPINMPQG-BVAGGSTKSA-N 0 3 597.759 3.481 40 0 KGABHN COc1ccc(CN2CCC3(CC2)CCOc2cc(-c4cccc(OC)c4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548891171 1060049477 /nfs/dbraw/zinc/04/94/77/1060049477.db2.gz YIYRRRJHURYECX-UHSQPCAPSA-N 0 3 621.756 3.428 40 0 KGABHN