smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(NCC[NH+]1CCN(C(=O)c2ccccc2)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000000719685 551536082 /nfs/dbraw/zinc/53/60/82/551536082.db2.gz ZITLIDFQXOGZKH-HEHNFIMWSA-N 1 2 542.587 3.883 50 10 KHCALO O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002252613 551801705 /nfs/dbraw/zinc/80/17/05/551801705.db2.gz YVKLDOMXPBOVAG-FYJGNVAPSA-N 1 2 546.634 3.523 50 10 KHCALO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002252614 551801759 /nfs/dbraw/zinc/80/17/59/551801759.db2.gz YVKLDOMXPBOVAG-BKUYFWCQSA-N 1 2 546.634 3.523 50 10 KHCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc12 ZINC000002390593 552108866 /nfs/dbraw/zinc/10/88/66/552108866.db2.gz LAVIHNQMEDBNBU-OYKKKHCWSA-N 1 2 577.732 3.911 50 10 KHCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc12 ZINC000002520570 552127099 /nfs/dbraw/zinc/12/70/99/552127099.db2.gz OBIIUDOCSOFAGU-UCQKPKSFSA-N 1 2 563.705 3.663 50 10 KHCALO O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1Cc1ccco1 ZINC000002668267 552151984 /nfs/dbraw/zinc/15/19/84/552151984.db2.gz DQHPJVMPUPOYTP-BUVRLJJBSA-N 1 2 587.683 3.740 50 10 KHCALO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1Cc1ccco1 ZINC000002668268 552152011 /nfs/dbraw/zinc/15/20/11/552152011.db2.gz DQHPJVMPUPOYTP-IWIPYMOSSA-N 1 2 587.683 3.740 50 10 KHCALO O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1Cc1ccccc1 ZINC000005357412 552499723 /nfs/dbraw/zinc/49/97/23/552499723.db2.gz VDLXBZBOYUJWDC-HMMYKYKNSA-N 1 2 502.625 3.795 50 10 KHCALO COc1ccc(CN2C(=O)/C(=C\c3c(NCCCn4cc[nH+]c4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000005357452 552499735 /nfs/dbraw/zinc/49/97/35/552499735.db2.gz PFUIUFWBTOOKKU-RCCKNPSSSA-N 1 2 532.651 3.803 50 10 KHCALO COc1ccc(CN2C(=O)/C(=C/c3c(NCCCn4cc[nH+]c4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000006143991 552545494 /nfs/dbraw/zinc/54/54/94/552545494.db2.gz PFUIUFWBTOOKKU-QNGOZBTKSA-N 1 2 532.651 3.803 50 10 KHCALO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1CCc1ccccc1 ZINC000008858088 553168804 /nfs/dbraw/zinc/16/88/04/553168804.db2.gz PBXBAMFHKARIIT-FXBPSFAMSA-N 1 2 516.652 3.837 50 10 KHCALO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1Cc1ccc(F)cc1 ZINC000008858089 553168892 /nfs/dbraw/zinc/16/88/92/553168892.db2.gz PEOKEUZNKCCIOH-ZHZULCJRSA-N 1 2 520.615 3.934 50 10 KHCALO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009308970 553237726 /nfs/dbraw/zinc/23/77/26/553237726.db2.gz DNPQPVXFQNUWIN-HMMYKYKNSA-N 1 2 518.492 3.783 50 10 KHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000009310207 553238669 /nfs/dbraw/zinc/23/86/69/553238669.db2.gz HMMFZAPNDXYYLM-QGOAFFKASA-N 1 2 504.328 3.716 50 10 KHCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000009327431 553241717 /nfs/dbraw/zinc/24/17/17/553241717.db2.gz MTUWHRAEMSXLLB-UYRXBGFRSA-N 1 2 506.613 3.696 50 10 KHCALO COc1ccc(N2CCN(c3ncnc4sc(C(=O)N5CCN(c6cccc[nH+]6)CC5)c(C)c43)CC2)cc1 ZINC000009434290 553263751 /nfs/dbraw/zinc/26/37/51/553263751.db2.gz FRACJDGKWSJCAH-UHFFFAOYSA-N 1 2 529.670 3.692 50 10 KHCALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000013143623 553454533 /nfs/dbraw/zinc/45/45/33/553454533.db2.gz AGXWQFWCNAMZEJ-KRWDZBQOSA-N 1 2 510.591 3.520 50 10 KHCALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000013143623 553454532 /nfs/dbraw/zinc/45/45/32/553454532.db2.gz AGXWQFWCNAMZEJ-KRWDZBQOSA-N 1 2 510.591 3.520 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013576484 553475098 /nfs/dbraw/zinc/47/50/98/553475098.db2.gz MJWMREKMZDUMNW-MUEKUWCCSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013576484 553475096 /nfs/dbraw/zinc/47/50/96/553475096.db2.gz MJWMREKMZDUMNW-MUEKUWCCSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013591705 553476991 /nfs/dbraw/zinc/47/69/91/553476991.db2.gz PXQRJQIMERHEPB-OWAUWMPXSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013591705 553476989 /nfs/dbraw/zinc/47/69/89/553476989.db2.gz PXQRJQIMERHEPB-OWAUWMPXSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000013591732 553476940 /nfs/dbraw/zinc/47/69/40/553476940.db2.gz QRDCMAVLQDFTAH-KWTBFXGESA-N 1 2 518.639 3.921 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000013591732 553476938 /nfs/dbraw/zinc/47/69/38/553476938.db2.gz QRDCMAVLQDFTAH-KWTBFXGESA-N 1 2 518.639 3.921 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013592025 553477000 /nfs/dbraw/zinc/47/70/00/553477000.db2.gz QPDKHCINUNUSBH-OWAUWMPXSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013592025 553476997 /nfs/dbraw/zinc/47/69/97/553476997.db2.gz QPDKHCINUNUSBH-OWAUWMPXSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000013592053 553476951 /nfs/dbraw/zinc/47/69/51/553476951.db2.gz PQXYMPXKSMRAQF-KWTBFXGESA-N 1 2 518.639 3.921 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000013592053 553476949 /nfs/dbraw/zinc/47/69/49/553476949.db2.gz PQXYMPXKSMRAQF-KWTBFXGESA-N 1 2 518.639 3.921 50 10 KHCALO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1Cc1ccccc1 ZINC000013617463 553478146 /nfs/dbraw/zinc/47/81/46/553478146.db2.gz VDLXBZBOYUJWDC-HKWRFOASSA-N 1 2 502.625 3.795 50 10 KHCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccc(Br)cc3)c3ccco3)CC2)cc1 ZINC000016953896 553584912 /nfs/dbraw/zinc/58/49/12/553584912.db2.gz FCWCHUZKHUSAPZ-QFIPXVFZSA-N 1 2 520.449 3.893 50 10 KHCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccc(Br)cc3)c3ccco3)CC2)cc1 ZINC000016953898 553584969 /nfs/dbraw/zinc/58/49/69/553584969.db2.gz FCWCHUZKHUSAPZ-JOCHJYFZSA-N 1 2 520.449 3.893 50 10 KHCALO CC(NCC[NH+]1CCN(C(=O)C(C)C)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000019940212 553638127 /nfs/dbraw/zinc/63/81/27/553638127.db2.gz HQABAESNPYASFX-HIXSDJFHSA-N 1 2 516.671 3.711 50 10 KHCALO CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000019954949 553648147 /nfs/dbraw/zinc/64/81/47/553648147.db2.gz JFYQRVBFTIWYAP-UHFFFAOYSA-N 1 2 509.422 3.859 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020567438 553673676 /nfs/dbraw/zinc/67/36/76/553673676.db2.gz MJWMREKMZDUMNW-XYHYBEPMSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020567438 553673674 /nfs/dbraw/zinc/67/36/74/553673674.db2.gz MJWMREKMZDUMNW-XYHYBEPMSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000020567585 553673637 /nfs/dbraw/zinc/67/36/37/553673637.db2.gz DFVLKQDONVZMQB-BAURHKQJSA-N 1 2 518.639 3.921 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000020567585 553673635 /nfs/dbraw/zinc/67/36/35/553673635.db2.gz DFVLKQDONVZMQB-BAURHKQJSA-N 1 2 518.639 3.921 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020572173 553674338 /nfs/dbraw/zinc/67/43/38/553674338.db2.gz PXQRJQIMERHEPB-WVQWTBLQSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020572173 553674337 /nfs/dbraw/zinc/67/43/37/553674337.db2.gz PXQRJQIMERHEPB-WVQWTBLQSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000020572217 553674319 /nfs/dbraw/zinc/67/43/19/553674319.db2.gz QRDCMAVLQDFTAH-ZFWHIUCFSA-N 1 2 518.639 3.921 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000020572217 553674315 /nfs/dbraw/zinc/67/43/15/553674315.db2.gz QRDCMAVLQDFTAH-ZFWHIUCFSA-N 1 2 518.639 3.921 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020572400 553674515 /nfs/dbraw/zinc/67/45/15/553674515.db2.gz QPDKHCINUNUSBH-WVQWTBLQSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020572400 553674512 /nfs/dbraw/zinc/67/45/12/553674512.db2.gz QPDKHCINUNUSBH-WVQWTBLQSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000020572411 553674551 /nfs/dbraw/zinc/67/45/51/553674551.db2.gz PQXYMPXKSMRAQF-ZFWHIUCFSA-N 1 2 518.639 3.921 50 10 KHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000020572411 553674548 /nfs/dbraw/zinc/67/45/48/553674548.db2.gz PQXYMPXKSMRAQF-ZFWHIUCFSA-N 1 2 518.639 3.921 50 10 KHCALO COc1ccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CCN(c5ccccc5)CC4)s3)CC2)cc1 ZINC000021880768 553720119 /nfs/dbraw/zinc/72/01/19/553720119.db2.gz ONRJJJCUEQLGIV-UHFFFAOYSA-N 1 2 515.687 3.986 50 10 KHCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3c(C)cc(C)cc3C)CC2)cc1 ZINC000022698771 553749944 /nfs/dbraw/zinc/74/99/44/553749944.db2.gz MKLDAMHXEIHVLN-UHFFFAOYSA-N 1 2 504.631 3.752 50 10 KHCALO Cc1ccc2nc(NCCn3cc[nH+]c3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1 ZINC000032609549 553869910 /nfs/dbraw/zinc/86/99/10/553869910.db2.gz BBHOKSOGHUPNCV-MOSHPQCFSA-N 1 2 502.625 3.713 50 10 KHCALO COc1ccc(N2CC[NH+](CCCNC(=O)CCCn3c(=O)c4cc(Br)ccc4[nH]c3=S)CC2)cc1 ZINC000033357832 553951148 /nfs/dbraw/zinc/95/11/48/553951148.db2.gz OUADHFXGFHMJLQ-UHFFFAOYSA-N 1 2 574.545 3.565 50 10 KHCALO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000033916531 553976534 /nfs/dbraw/zinc/97/65/34/553976534.db2.gz QRQZGETZEPHMNF-OAHLLOKOSA-N 1 2 515.408 3.875 50 10 KHCALO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000033916531 553976531 /nfs/dbraw/zinc/97/65/31/553976531.db2.gz QRQZGETZEPHMNF-OAHLLOKOSA-N 1 2 515.408 3.875 50 10 KHCALO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000035190343 554041374 /nfs/dbraw/zinc/04/13/74/554041374.db2.gz MTUWHRAEMSXLLB-CPNJWEJPSA-N 1 2 506.613 3.696 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808492 554077200 /nfs/dbraw/zinc/07/72/00/554077200.db2.gz MJWMREKMZDUMNW-YWWLGCSWSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808492 554077197 /nfs/dbraw/zinc/07/71/97/554077197.db2.gz MJWMREKMZDUMNW-YWWLGCSWSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808494 554077107 /nfs/dbraw/zinc/07/71/07/554077107.db2.gz MJWMREKMZDUMNW-WDNCENIBSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808494 554077101 /nfs/dbraw/zinc/07/71/01/554077101.db2.gz MJWMREKMZDUMNW-WDNCENIBSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808724 554077183 /nfs/dbraw/zinc/07/71/83/554077183.db2.gz PXQRJQIMERHEPB-NGXZDTIWSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808724 554077179 /nfs/dbraw/zinc/07/71/79/554077179.db2.gz PXQRJQIMERHEPB-NGXZDTIWSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808726 554077254 /nfs/dbraw/zinc/07/72/54/554077254.db2.gz PXQRJQIMERHEPB-LQGLAIQGSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808726 554077249 /nfs/dbraw/zinc/07/72/49/554077249.db2.gz PXQRJQIMERHEPB-LQGLAIQGSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035828100 554079043 /nfs/dbraw/zinc/07/90/43/554079043.db2.gz QPDKHCINUNUSBH-NGXZDTIWSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1cccnc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035828100 554079042 /nfs/dbraw/zinc/07/90/42/554079042.db2.gz QPDKHCINUNUSBH-NGXZDTIWSA-N 1 2 508.600 3.514 50 10 KHCALO 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PXQRJQIMERHEPB-PNTFMKQHSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccncc1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245246861 572220434 /nfs/dbraw/zinc/22/04/34/572220434.db2.gz PXQRJQIMERHEPB-PNTFMKQHSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1cccnc1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245247154 572220246 /nfs/dbraw/zinc/22/02/46/572220246.db2.gz QPDKHCINUNUSBH-PNTFMKQHSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1cccnc1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245247154 572220242 /nfs/dbraw/zinc/22/02/42/572220242.db2.gz QPDKHCINUNUSBH-PNTFMKQHSA-N 1 2 508.600 3.514 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1cccnc1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000245247156 572220466 /nfs/dbraw/zinc/22/04/66/572220466.db2.gz QRDCMAVLQDFTAH-NJTBCWBZSA-N 1 2 518.639 3.921 50 10 KHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1cccnc1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000245247156 572220463 /nfs/dbraw/zinc/22/04/63/572220463.db2.gz QRDCMAVLQDFTAH-NJTBCWBZSA-N 1 2 518.639 3.921 50 10 KHCALO CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)C[N@H+]3CCN(c4ccc(OC)cc4)C[C@H]3C)c21 ZINC000245309109 572227178 /nfs/dbraw/zinc/22/71/78/572227178.db2.gz BEMKYKFFBFUIMO-GOSISDBHSA-N 1 2 508.619 3.830 50 10 KHCALO CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)C[N@@H+]3CCN(c4ccc(OC)cc4)C[C@H]3C)c21 ZINC000245309109 572227177 /nfs/dbraw/zinc/22/71/77/572227177.db2.gz BEMKYKFFBFUIMO-GOSISDBHSA-N 1 2 508.619 3.830 50 10 KHCALO COC(=O)C[C@H](c1ccnc2ccccc21)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253400263 572285017 /nfs/dbraw/zinc/28/50/17/572285017.db2.gz DUCWZYHHGGAONS-RUZDIDTESA-N 1 2 529.593 3.919 50 10 KHCALO COC(=O)C[C@@H](c1ccnc2ccccc21)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253400266 572284992 /nfs/dbraw/zinc/28/49/92/572284992.db2.gz DUCWZYHHGGAONS-VWLOTQADSA-N 1 2 529.593 3.919 50 10 KHCALO COC(=O)C[C@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253402071 572285566 /nfs/dbraw/zinc/28/55/66/572285566.db2.gz GADBOTMZTVBFLM-MUUNZHRXSA-N 1 2 644.725 3.765 50 10 KHCALO COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253402073 572285517 /nfs/dbraw/zinc/28/55/17/572285517.db2.gz GADBOTMZTVBFLM-NDEPHWFRSA-N 1 2 644.725 3.765 50 10 KHCALO COC(=O)C[C@H](c1cc2ccccc2nc1N(C)C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253403629 572285707 /nfs/dbraw/zinc/28/57/07/572285707.db2.gz HHEGZCBSKBMCBW-RUZDIDTESA-N 1 2 572.662 3.985 50 10 KHCALO COC(=O)C[C@@H](c1cc2ccccc2nc1N(C)C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253403632 572285661 /nfs/dbraw/zinc/28/56/61/572285661.db2.gz HHEGZCBSKBMCBW-VWLOTQADSA-N 1 2 572.662 3.985 50 10 KHCALO COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253405757 572286209 /nfs/dbraw/zinc/28/62/09/572286209.db2.gz ILHHMJIMIBYVMI-HSZRJFAPSA-N 1 2 544.551 3.973 50 10 KHCALO COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253405758 572286320 /nfs/dbraw/zinc/28/63/20/572286320.db2.gz ILHHMJIMIBYVMI-QHCPKHFHSA-N 1 2 544.551 3.973 50 10 KHCALO COC(=O)C[C@@H](c1c(Cl)nc2sccn21)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253408391 572286827 /nfs/dbraw/zinc/28/68/27/572286827.db2.gz KREGYPVFEBRLPV-IBGZPJMESA-N 1 2 559.044 3.734 50 10 KHCALO COC(=O)C[C@H](c1c(Cl)nc2sccn21)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253408395 572286888 /nfs/dbraw/zinc/28/68/88/572286888.db2.gz KREGYPVFEBRLPV-LJQANCHMSA-N 1 2 559.044 3.734 50 10 KHCALO CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CC(=O)N4CC[NH+](Cc5cccnc5)CC4)c3[C@@H]12 ZINC000253409427 572287221 /nfs/dbraw/zinc/28/72/21/572287221.db2.gz LUUYIXMDUMJDIO-PMERELPUSA-N 1 2 520.637 3.528 50 10 KHCALO COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253411534 572287507 /nfs/dbraw/zinc/28/75/07/572287507.db2.gz OTGHTICUEUGIPR-FQEVSTJZSA-N 1 2 532.515 3.789 50 10 KHCALO COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253411536 572287708 /nfs/dbraw/zinc/28/77/08/572287708.db2.gz OTGHTICUEUGIPR-HXUWFJFHSA-N 1 2 532.515 3.789 50 10 KHCALO COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412513 572287970 /nfs/dbraw/zinc/28/79/70/572287970.db2.gz RFTUDYTVYFBVEO-NRFANRHFSA-N 1 2 528.989 3.730 50 10 KHCALO COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412514 572288003 /nfs/dbraw/zinc/28/80/03/572288003.db2.gz RFTUDYTVYFBVEO-OAQYLSRUSA-N 1 2 528.989 3.730 50 10 KHCALO COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412809 572288214 /nfs/dbraw/zinc/28/82/14/572288214.db2.gz SCSGTOUAMKLAGN-NRFANRHFSA-N 1 2 514.525 3.649 50 10 KHCALO COC(=O)C[C@H](c1ccc(F)c(F)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412810 572288261 /nfs/dbraw/zinc/28/82/61/572288261.db2.gz SCSGTOUAMKLAGN-OAQYLSRUSA-N 1 2 514.525 3.649 50 10 KHCALO COC(=O)C[C@H](c1ccc2ncccc2c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253413125 572288386 /nfs/dbraw/zinc/28/83/86/572288386.db2.gz TWHNZROMISWGDB-RUZDIDTESA-N 1 2 529.593 3.919 50 10 KHCALO COC(=O)C[C@@H](c1ccc2ncccc2c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253413126 572288360 /nfs/dbraw/zinc/28/83/60/572288360.db2.gz TWHNZROMISWGDB-VWLOTQADSA-N 1 2 529.593 3.919 50 10 KHCALO COC(=O)C[C@@H](c1ccc[nH+]c1N1CCCCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253415115 572289212 /nfs/dbraw/zinc/28/92/12/572289212.db2.gz ZRMZUWAEOMJMKY-NRFANRHFSA-N 1 2 507.587 3.597 50 10 KHCALO COC(=O)C[C@H](c1ccc[nH+]c1N1CCCCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253415116 572289223 /nfs/dbraw/zinc/28/92/23/572289223.db2.gz ZRMZUWAEOMJMKY-OAQYLSRUSA-N 1 2 507.587 3.597 50 10 KHCALO