smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000000643138 132223845 /nfs/dbraw/zinc/22/38/45/132223845.db2.gz XMAYWYJOQHXEEK-OZXSUGGESA-N 1 2 531.440 4.206 50 10 fda KICALO CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000000643143 132223866 /nfs/dbraw/zinc/22/38/66/132223866.db2.gz XMAYWYJOQHXEEK-BVAGGSTKSA-N 1 2 531.440 4.206 50 10 fda KICALO CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000000643153 132223774 /nfs/dbraw/zinc/22/37/74/132223774.db2.gz XMAYWYJOQHXEEK-ZEQKJWHPSA-N 1 2 531.440 4.206 50 10 fda KICALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(I)c2O)N3)C1 ZINC000001246556 551631730 /nfs/dbraw/zinc/63/17/30/551631730.db2.gz RJASEQDTFXFBAS-CQSZACIVSA-N 1 2 520.190 4.238 50 10 KICALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(I)c2O)N3)C1 ZINC000001246556 551631727 /nfs/dbraw/zinc/63/17/27/551631727.db2.gz RJASEQDTFXFBAS-CQSZACIVSA-N 1 2 520.190 4.238 50 10 KICALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(I)c2O)N3)C1 ZINC000001246558 551631742 /nfs/dbraw/zinc/63/17/42/551631742.db2.gz RJASEQDTFXFBAS-AWEZNQCLSA-N 1 2 520.190 4.238 50 10 KICALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(I)c2O)N3)C1 ZINC000001246558 551631740 /nfs/dbraw/zinc/63/17/40/551631740.db2.gz RJASEQDTFXFBAS-AWEZNQCLSA-N 1 2 520.190 4.238 50 10 KICALO CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cc(Br)ccc2O)[NH2+][C@@H](c2cc(Br)ccc2O)[C@@H]1[N+](=O)[O-] ZINC000002182997 551785867 /nfs/dbraw/zinc/78/58/67/551785867.db2.gz LGUYRGFXQNABSG-MHORFTMASA-N 1 2 545.184 4.325 50 10 KICALO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1Cc1ccccc1Cl ZINC000002351410 552099967 /nfs/dbraw/zinc/09/99/67/552099967.db2.gz DBBNZVZQHYGUEP-ZHZULCJRSA-N 1 2 537.070 4.448 50 10 KICALO Cc1ccc(CN2C(=O)/C(=C/c3c(NCCCn4cc[nH+]c4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000002351632 552100003 /nfs/dbraw/zinc/10/00/03/552100003.db2.gz XWHKFHLCWBOIOP-QNGOZBTKSA-N 1 2 516.652 4.103 50 10 KICALO Cc1ccc(CN2C(=O)/C(=C/c3c(NCCCn4cc[nH+]c4)nc4c(C)cccn4c3=O)SC2=S)cc1 ZINC000002356132 552101006 /nfs/dbraw/zinc/10/10/06/552101006.db2.gz LNDNJQGFKLZTHE-JCMHNJIXSA-N 1 2 530.679 4.411 50 10 KICALO COc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1OC ZINC000003650091 552401733 /nfs/dbraw/zinc/40/17/33/552401733.db2.gz LDFFBJSMFUGXCD-UXBLZVDNSA-N 1 2 510.598 4.329 50 10 KICALO COc1cccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1OC ZINC000003650193 552401664 /nfs/dbraw/zinc/40/16/64/552401664.db2.gz YVUCIOUBAJZJAO-DHZHZOJOSA-N 1 2 510.598 4.329 50 10 KICALO CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000003872994 132223797 /nfs/dbraw/zinc/22/37/97/132223797.db2.gz XMAYWYJOQHXEEK-JYFHCDHNSA-N 1 2 531.440 4.206 50 10 fda KICALO Cc1ccc(CN2C(=O)/C(=C\c3c(NCCCn4cc[nH+]c4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000005357406 552499623 /nfs/dbraw/zinc/49/96/23/552499623.db2.gz XWHKFHLCWBOIOP-RCCKNPSSSA-N 1 2 516.652 4.103 50 10 KICALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000005401698 552501092 /nfs/dbraw/zinc/50/10/92/552501092.db2.gz NWGCZXLMKMYPSV-XLNRJJMWSA-N 1 2 530.679 4.146 50 10 KICALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000005402094 552501116 /nfs/dbraw/zinc/50/11/16/552501116.db2.gz ZPZYDFWCUVVVFO-HKWRFOASSA-N 1 2 508.673 4.236 50 10 KICALO COc1ccc(CCN2C(=O)/C(=C\c3c(NCCCn4cc[nH+]c4)nc4c(C)cccn4c3=O)SC2=S)cc1OC ZINC000005402141 552501444 /nfs/dbraw/zinc/50/14/44/552501444.db2.gz DCCYTTOCUJDZLH-JJIBRWJFSA-N 1 2 590.731 4.163 50 10 KICALO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000005402417 552501484 /nfs/dbraw/zinc/50/14/84/552501484.db2.gz SXGXBAPZZKZZGK-RCCKNPSSSA-N 1 2 516.652 4.103 50 10 KICALO CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cc(Br)ccc2O)[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]1[N+](=O)[O-] ZINC000006232736 552571892 /nfs/dbraw/zinc/57/18/92/552571892.db2.gz LGUYRGFXQNABSG-BDXSIMOUSA-N 1 2 545.184 4.325 50 10 KICALO O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000008425664 553016294 /nfs/dbraw/zinc/01/62/94/553016294.db2.gz VSEWLBDMCFSVPO-VWLOTQADSA-N 1 2 562.051 4.074 50 10 KICALO O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000008425665 553016280 /nfs/dbraw/zinc/01/62/80/553016280.db2.gz VSEWLBDMCFSVPO-RUZDIDTESA-N 1 2 562.051 4.074 50 10 KICALO CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cc(Br)ccc2O)[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]1[N+](=O)[O-] ZINC000008431692 553023742 /nfs/dbraw/zinc/02/37/42/553023742.db2.gz LGUYRGFXQNABSG-FZDBZEDMSA-N 1 2 545.184 4.325 50 10 KICALO CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cc(Br)ccc2O)[NH2+][C@H](c2cc(Br)ccc2O)[C@H]1[N+](=O)[O-] ZINC000008431693 553023733 /nfs/dbraw/zinc/02/37/33/553023733.db2.gz LGUYRGFXQNABSG-TVFCKZIOSA-N 1 2 545.184 4.325 50 10 KICALO CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000008443383 553046330 /nfs/dbraw/zinc/04/63/30/553046330.db2.gz BFIKLHXDWFMYBY-UHFFFAOYSA-N 1 2 516.436 4.169 50 10 KICALO C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000008834854 553161256 /nfs/dbraw/zinc/16/12/56/553161256.db2.gz SZTGWZPNTVDPLI-RWZYYMRUSA-N 1 2 516.652 4.356 50 10 KICALO C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000008834855 553161277 /nfs/dbraw/zinc/16/12/77/553161277.db2.gz SZTGWZPNTVDPLI-TVJQZGFISA-N 1 2 516.652 4.356 50 10 KICALO CCCCCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000008858069 553168867 /nfs/dbraw/zinc/16/88/67/553168867.db2.gz NDKXHCZKJBTSFH-SILNSSARSA-N 1 2 510.689 4.483 50 10 KICALO COCCNc1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009642188 553292962 /nfs/dbraw/zinc/29/29/62/553292962.db2.gz UVYFZKWPBKYJCA-UHFFFAOYSA-N 1 2 512.566 4.148 50 10 KICALO CN1c2ccc(Cl)cc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013591802 553476982 /nfs/dbraw/zinc/47/69/82/553476982.db2.gz OCHPSJZGZHFTPG-VWMXVWASSA-N 1 2 514.028 4.226 50 10 KICALO CN1c2ccc(Cl)cc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013591802 553476981 /nfs/dbraw/zinc/47/69/81/553476981.db2.gz OCHPSJZGZHFTPG-VWMXVWASSA-N 1 2 514.028 4.226 50 10 KICALO Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013607329 553477547 /nfs/dbraw/zinc/47/75/47/553477547.db2.gz SPXVJHBDFJJZPY-UHFFFAOYSA-N 1 2 520.532 4.267 50 10 KICALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000013757827 553488567 /nfs/dbraw/zinc/48/85/67/553488567.db2.gz KDTRLOYYBSGZHG-NCELDCMTSA-N 1 2 519.648 4.242 50 10 KICALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000013774971 553489826 /nfs/dbraw/zinc/48/98/26/553489826.db2.gz SXGXBAPZZKZZGK-QNGOZBTKSA-N 1 2 516.652 4.103 50 10 KICALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000013810639 553492553 /nfs/dbraw/zinc/49/25/53/553492553.db2.gz SLNJCVZISRMLCG-NCELDCMTSA-N 1 2 519.648 4.242 50 10 KICALO CC(NCC[NH+]1CCN(C(=O)CC(C)C)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000020123497 553591014 /nfs/dbraw/zinc/59/10/14/553591014.db2.gz AWFWWSPHMLUVNV-QLYXXIJNSA-N 1 2 530.698 4.101 50 10 KICALO CN1c2ccc(Cl)cc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020572266 553674482 /nfs/dbraw/zinc/67/44/82/553674482.db2.gz OCHPSJZGZHFTPG-VEYWIMSWSA-N 1 2 514.028 4.226 50 10 KICALO CN1c2ccc(Cl)cc2[C@]2(C1=O)[N@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020572266 553674481 /nfs/dbraw/zinc/67/44/81/553674481.db2.gz OCHPSJZGZHFTPG-VEYWIMSWSA-N 1 2 514.028 4.226 50 10 KICALO CC[NH+]1CCN(Cc2c(O)ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000020611599 553679470 /nfs/dbraw/zinc/67/94/70/553679470.db2.gz RCAZFRAZCTXMQB-UHFFFAOYSA-N 1 2 511.372 4.172 50 10 biogenic KICALO O=C1C(=CNCC[NH+]2CCOCC2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000022921977 553767171 /nfs/dbraw/zinc/76/71/71/553767171.db2.gz FCSGAYFCGUJQTG-XDJHFCHBSA-N 1 2 514.076 4.250 50 10 KICALO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000026458653 553818606 /nfs/dbraw/zinc/81/86/06/553818606.db2.gz ZPZYDFWCUVVVFO-HMMYKYKNSA-N 1 2 508.673 4.236 50 10 KICALO Cc1ccc2nc(NCCCn3cc[nH+]c3)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1 ZINC000029747438 553847299 /nfs/dbraw/zinc/84/72/99/553847299.db2.gz JZDIHSQOIZRKSU-JWGURIENSA-N 1 2 530.679 4.146 50 10 KICALO O=C(c1ccco1)N1CCN(c2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000029749467 553852245 /nfs/dbraw/zinc/85/22/45/553852245.db2.gz LHJAHSIFYOSANV-UHFFFAOYSA-N 1 2 560.614 4.316 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808795 554077223 /nfs/dbraw/zinc/07/72/23/554077223.db2.gz OCHPSJZGZHFTPG-CQLNOVPUSA-N 1 2 514.028 4.226 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808795 554077218 /nfs/dbraw/zinc/07/72/18/554077218.db2.gz OCHPSJZGZHFTPG-CQLNOVPUSA-N 1 2 514.028 4.226 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808797 554077132 /nfs/dbraw/zinc/07/71/32/554077132.db2.gz OCHPSJZGZHFTPG-DPSWKAHMSA-N 1 2 514.028 4.226 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808797 554077127 /nfs/dbraw/zinc/07/71/27/554077127.db2.gz OCHPSJZGZHFTPG-DPSWKAHMSA-N 1 2 514.028 4.226 50 10 KICALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4cccc(C(=O)NC[C@@H]5CCCO5)c4)n3)CC2)cc1 ZINC000036053866 554158722 /nfs/dbraw/zinc/15/87/22/554158722.db2.gz HIUCUXIAVYHSAJ-SANMLTNESA-N 1 2 533.698 4.321 50 10 KICALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4cccc(C(=O)NC[C@H]5CCCO5)c4)n3)CC2)cc1 ZINC000036053867 554158750 /nfs/dbraw/zinc/15/87/50/554158750.db2.gz HIUCUXIAVYHSAJ-AREMUKBSSA-N 1 2 533.698 4.321 50 10 KICALO COCCNC(=O)c1cccc(CSc2nc(N3CCN(c4ccc(OC)cc4)CC3)c(C)c(C)[nH+]2)c1 ZINC000036064111 554162982 /nfs/dbraw/zinc/16/29/82/554162982.db2.gz BKCAWFKSRXWHCR-UHFFFAOYSA-N 1 2 521.687 4.097 50 10 KICALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)N5CCOCC5)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064117 554162922 /nfs/dbraw/zinc/16/29/22/554162922.db2.gz SCGYPYMZKJTCGM-UHFFFAOYSA-N 1 2 533.698 4.193 50 10 KICALO COCCNC(=O)c1ccc(CSc2nc(N3CCN(c4ccc(OC)cc4)CC3)c(C)c(C)[nH+]2)cc1 ZINC000036064156 554163226 /nfs/dbraw/zinc/16/32/26/554163226.db2.gz VCBAAMNJBCUDHG-UHFFFAOYSA-N 1 2 521.687 4.097 50 10 KICALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)N5CCOCC5)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064162 554163311 /nfs/dbraw/zinc/16/33/11/554163311.db2.gz XVMDOFKFEMRKSC-UHFFFAOYSA-N 1 2 533.698 4.193 50 10 KICALO COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCn4cc[nH+]c4)nc4c(C)cccn4c3=O)SC2=S)cc1OC ZINC000059821363 554431291 /nfs/dbraw/zinc/43/12/91/554431291.db2.gz DCCYTTOCUJDZLH-ULJHMMPZSA-N 1 2 590.731 4.163 50 10 KICALO Cc1ccc(/C=C2/SC(=S)N(CCC(=O)NCC[NH+]3CCN(C(=O)CCN4C(=O)/C(=C/c5ccc(C)cc5)SC4=S)CC3)C2=O)cc1 ZINC000097945902 553775392 /nfs/dbraw/zinc/77/53/92/553775392.db2.gz JTGQMSBHUJZORY-PLNZPELQSA-N 1 2 707.969 4.447 50 10 KICALO Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)SC2=S)cc1 ZINC000097946173 553777150 /nfs/dbraw/zinc/77/71/50/553777150.db2.gz ODBIDOAZIVVCSN-PKAZHMFMSA-N 1 2 611.749 4.455 50 10 KICALO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1Cc1ccccc1 ZINC000097946571 553780317 /nfs/dbraw/zinc/78/03/17/553780317.db2.gz PMCGLOWVBLWPMQ-ONUIUJJFSA-N 1 2 597.722 4.147 50 10 KICALO COc1ccc(CN2C(=O)[C@@]3(SC2=S)[C@@H](c2cccnc2)C[N@@H+](C)[C@@]32c3cc(Cl)ccc3N(C)C2=O)cc1 ZINC000097957111 553844561 /nfs/dbraw/zinc/84/45/61/553844561.db2.gz ITCRFMWLNNZYHU-OFEZKSIWSA-N 1 2 565.120 4.444 50 10 KICALO COc1ccc(CN2C(=O)[C@@]3(SC2=S)[C@@H](c2cccnc2)C[N@H+](C)[C@@]32c3cc(Cl)ccc3N(C)C2=O)cc1 ZINC000097957111 553844558 /nfs/dbraw/zinc/84/45/58/553844558.db2.gz ITCRFMWLNNZYHU-OFEZKSIWSA-N 1 2 565.120 4.444 50 10 KICALO COc1ccc(CN2C(=O)[C@@]3(SC2=S)[C@H](c2cccnc2)C[N@@H+](C)[C@@]32c3cc(Cl)ccc3N(C)C2=O)cc1 ZINC000097957112 553844576 /nfs/dbraw/zinc/84/45/76/553844576.db2.gz ITCRFMWLNNZYHU-ZGOJTZKKSA-N 1 2 565.120 4.444 50 10 KICALO COc1ccc(CN2C(=O)[C@@]3(SC2=S)[C@H](c2cccnc2)C[N@H+](C)[C@@]32c3cc(Cl)ccc3N(C)C2=O)cc1 ZINC000097957112 553844573 /nfs/dbraw/zinc/84/45/73/553844573.db2.gz ITCRFMWLNNZYHU-ZGOJTZKKSA-N 1 2 565.120 4.444 50 10 KICALO CN1c2ccc(Cl)cc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000097957115 553844616 /nfs/dbraw/zinc/84/46/16/553844616.db2.gz KNKLRZQWCBEUQY-WVQWTBLQSA-N 1 2 525.055 4.028 50 10 KICALO CN1c2ccc(Cl)cc2[C@]2(C1=O)[N@H+](C)C[C@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O 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LEIKQNQFTZYFCU-PNTFMKQHSA-N 1 2 525.055 4.028 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1cccnc1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245246424 572219264 /nfs/dbraw/zinc/21/92/64/572219264.db2.gz LEIKQNQFTZYFCU-PNTFMKQHSA-N 1 2 525.055 4.028 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245246793 572220002 /nfs/dbraw/zinc/22/00/02/572220002.db2.gz OCHPSJZGZHFTPG-YRUKQIKQSA-N 1 2 514.028 4.226 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245246793 572220000 /nfs/dbraw/zinc/22/00/00/572220000.db2.gz OCHPSJZGZHFTPG-YRUKQIKQSA-N 1 2 514.028 4.226 50 10 KICALO COc1ccc([C@@H]2C[N@@H+](C)[C@]3(C(=O)N(C)c4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000245246819 572219916 /nfs/dbraw/zinc/21/99/16/572219916.db2.gz OZJVRWZLISMEPM-KSCXJQRSSA-N 1 2 567.664 4.136 50 10 KICALO COc1ccc([C@@H]2C[N@H+](C)[C@]3(C(=O)N(C)c4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000245246819 572219912 /nfs/dbraw/zinc/21/99/12/572219912.db2.gz OZJVRWZLISMEPM-KSCXJQRSSA-N 1 2 567.664 4.136 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccncc1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000245247165 572220458 /nfs/dbraw/zinc/22/04/58/572220458.db2.gz QTMRLSJUUPQGIV-NJTBCWBZSA-N 1 2 535.094 4.435 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccncc1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000245247165 572220456 /nfs/dbraw/zinc/22/04/56/572220456.db2.gz QTMRLSJUUPQGIV-NJTBCWBZSA-N 1 2 535.094 4.435 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccccn1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000245247928 572221292 /nfs/dbraw/zinc/22/12/92/572221292.db2.gz ZBUYIQUXICGXFL-SQMFLSJESA-N 1 2 535.094 4.435 50 10 KICALO CN1c2ccc(Cl)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccccn1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000245247928 572221289 /nfs/dbraw/zinc/22/12/89/572221289.db2.gz ZBUYIQUXICGXFL-SQMFLSJESA-N 1 2 535.094 4.435 50 10 KICALO COc1ccc([C@@H]2C[N@@H+](C)[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000245254618 572222066 /nfs/dbraw/zinc/22/20/66/572222066.db2.gz BCSXQFCGLJZPIU-GTKZSKITSA-N 1 2 553.637 4.112 50 10 KICALO COc1ccc([C@@H]2C[N@H+](C)[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000245254618 572222063 /nfs/dbraw/zinc/22/20/63/572222063.db2.gz BCSXQFCGLJZPIU-GTKZSKITSA-N 1 2 553.637 4.112 50 10 KICALO COc1cc([C@@H]2C[N@@H+](C)[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc(OC)c1OC ZINC000245257419 572222548 /nfs/dbraw/zinc/22/25/48/572222548.db2.gz ZLPQRBQMERLBOB-DTHMXLAUSA-N 1 2 583.663 4.120 50 10 KICALO COc1cc([C@@H]2C[N@H+](C)[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc(OC)c1OC ZINC000245257419 572222543 /nfs/dbraw/zinc/22/25/43/572222543.db2.gz ZLPQRBQMERLBOB-DTHMXLAUSA-N 1 2 583.663 4.120 50 10 KICALO COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253400177 572285015 /nfs/dbraw/zinc/28/50/15/572285015.db2.gz DRSPVOMCBGOETN-AREMUKBSSA-N 1 2 602.640 4.418 50 10 KICALO COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253400179 572284937 /nfs/dbraw/zinc/28/49/37/572284937.db2.gz DRSPVOMCBGOETN-SANMLTNESA-N 1 2 602.640 4.418 50 10 KICALO COC(=O)C[C@@H](c1ccc(SC)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253400347 572284930 /nfs/dbraw/zinc/28/49/30/572284930.db2.gz DWPIPFPFORZXPD-DEOSSOPVSA-N 1 2 524.639 4.093 50 10 KICALO COC(=O)C[C@H](c1ccc(SC)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253400351 572284988 /nfs/dbraw/zinc/28/49/88/572284988.db2.gz DWPIPFPFORZXPD-XMMPIXPASA-N 1 2 524.639 4.093 50 10 KICALO COC(=O)C[C@@H](c1ccc(F)c(Cl)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253401900 572285338 /nfs/dbraw/zinc/28/53/38/572285338.db2.gz FXPBYCYQVIODJI-NRFANRHFSA-N 1 2 530.980 4.164 50 10 KICALO COC(=O)C[C@H](c1ccc(F)c(Cl)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253401906 572285362 /nfs/dbraw/zinc/28/53/62/572285362.db2.gz FXPBYCYQVIODJI-OAQYLSRUSA-N 1 2 530.980 4.164 50 10 KICALO COC(=O)C[C@H](c1ccc(OC(F)(F)F)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412980 572288186 /nfs/dbraw/zinc/28/81/86/572288186.db2.gz SQJIQWHEBBLANX-HSZRJFAPSA-N 1 2 562.541 4.270 50 10 KICALO COC(=O)C[C@@H](c1ccc(OC(F)(F)F)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412981 572288221 /nfs/dbraw/zinc/28/82/21/572288221.db2.gz SQJIQWHEBBLANX-QHCPKHFHSA-N 1 2 562.541 4.270 50 10 KICALO CC(C)C[NH+](Cc1c([O-])c(C[NH+](CC(C)C)CC(C)C)c2occ(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O)CC(C)C ZINC000253531260 572298785 /nfs/dbraw/zinc/29/87/85/572298785.db2.gz ZIRVAXSEFMJJME-GYSFYTOCSA-N 1 2 714.897 4.278 50 10 KICALO CC(C)C[NH+](Cc1c([O-])c(C[NH+](CC(C)C)CC(C)C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O)CC(C)C ZINC000253531261 572298856 /nfs/dbraw/zinc/29/88/56/572298856.db2.gz ZIRVAXSEFMJJME-YTUVYBEXSA-N 1 2 714.897 4.278 50 10 KICALO