smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)c(Br)cc1OC(C)=O ZINC000006196784 552568865 /nfs/dbraw/zinc/56/88/65/552568865.db2.gz GOGFVVHDZWOFKL-QFIPXVFZSA-N 1 2 528.790 5.887 50 10 KKCALO CCOC(=O)[C@H]1CCCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009780307 553307390 /nfs/dbraw/zinc/30/73/90/553307390.db2.gz BWCQHVBESSALFI-SFHVURJKSA-N 1 2 510.594 5.628 50 10 KKCALO Oc1ccccc1CN1CC[N@H+](Cc2ccccc2O)C1c1c(-c2ccc(Br)cc2)cn2ccccc12 ZINC000019321810 553613069 /nfs/dbraw/zinc/61/30/69/553613069.db2.gz GBKYEZXWDJNJHW-UHFFFAOYSA-N 1 2 554.488 6.797 50 10 KKCALO Oc1ccccc1CN1CC[N@@H+](Cc2ccccc2O)C1c1c(-c2ccc(Br)cc2)cn2ccccc12 ZINC000019321810 553613073 /nfs/dbraw/zinc/61/30/73/553613073.db2.gz GBKYEZXWDJNJHW-UHFFFAOYSA-N 1 2 554.488 6.797 50 10 KKCALO COc1cc([C@@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000019902800 553632817 /nfs/dbraw/zinc/63/28/17/553632817.db2.gz YDEISYFAMGRJDK-MHZLTWQESA-N 1 2 520.029 5.531 50 10 KKCALO Cc1cccc(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000097951031 553806771 /nfs/dbraw/zinc/80/67/71/553806771.db2.gz KVVMFFKGNCYKSH-UHFFFAOYSA-N 1 2 544.611 6.142 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)NCc5ccccc5)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000098015312 554097828 /nfs/dbraw/zinc/09/78/28/554097828.db2.gz HCYMTGXKXIEETO-UHFFFAOYSA-N 1 2 553.732 5.651 50 10 KKCALO CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1C ZINC000100872475 554501267 /nfs/dbraw/zinc/50/12/67/554501267.db2.gz WLQPDFDMPDOQLZ-VAMRJTSQSA-N 1 2 577.754 6.425 50 10 KKCALO COc1ccc(C[NH+]2CCN(c3cc(NCc4ccco4)c4c5c3noc5-c3ccccc3C4=O)CC2)c(OC)c1OC ZINC000101431621 554770564 /nfs/dbraw/zinc/77/05/64/554770564.db2.gz MJYDLJCSYWXZBI-UHFFFAOYSA-N 1 2 580.641 5.592 50 10 KKCALO COc1ccc(N2CCN(C(=O)c3csc(C[N@H+](CCc4ccc(OC)c(OC)c4)Cc4ccc(C)cc4)n3)CC2)cc1 ZINC000103254964 555345393 /nfs/dbraw/zinc/34/53/93/555345393.db2.gz AARPNCLEHHGMQF-UHFFFAOYSA-N 1 2 600.785 5.685 50 10 KKCALO COc1ccc(N2CCN(C(=O)c3csc(C[N@@H+](CCc4ccc(OC)c(OC)c4)Cc4ccc(C)cc4)n3)CC2)cc1 ZINC000103254964 555345396 /nfs/dbraw/zinc/34/53/96/555345396.db2.gz AARPNCLEHHGMQF-UHFFFAOYSA-N 1 2 600.785 5.685 50 10 KKCALO CCOC(=O)c1cccc(Nc2cc(N3CC[NH+](Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000150418347 571486395 /nfs/dbraw/zinc/48/63/95/571486395.db2.gz VTXFQGLZOQRJIA-UHFFFAOYSA-N 1 2 648.716 6.308 50 10 KKCALO COC(=O)C[C@H](c1ccc(-c2nc3ccccc3s2)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253401410 572285281 /nfs/dbraw/zinc/28/52/81/572285281.db2.gz FPDYZLVMJBIEPO-HSZRJFAPSA-N 1 2 601.681 5.241 50 10 KKCALO CN(C)c1ccc(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741863 552413012 /nfs/dbraw/zinc/41/30/12/552413012.db2.gz DMTUFNSHKAYPAD-UHFFFAOYSA-N 1 2 516.605 5.570 50 10 KKCALO CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc([NH+](C)C)cc5)c4C)c(=O)n32)cc1 ZINC000008400702 553005442 /nfs/dbraw/zinc/00/54/42/553005442.db2.gz SAXHTMKKOASKMS-UNDLXJOSSA-N 1 2 600.810 5.382 50 10 KKCALO COc1ccc(-c2coc3c(C[N@@H+]4CCC[C@@H](C)C4)c([O-])c(C[NH+]4CCC[C@@H](C)C4)c(O)c3c2=O)cc1 ZINC000011867941 553348028 /nfs/dbraw/zinc/34/80/28/553348028.db2.gz IYQRVYVIOCGQIP-WOJBJXKFSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[N@H+]4CCC[C@@H](C)C4)c([O-])c(C[NH+]4CCC[C@@H](C)C4)c(O)c3c2=O)cc1 ZINC000011867941 553348030 /nfs/dbraw/zinc/34/80/30/553348030.db2.gz IYQRVYVIOCGQIP-WOJBJXKFSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[NH+]4CCC[C@@H](C)C4)c([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c(O)c3c2=O)cc1 ZINC000011867941 553348033 /nfs/dbraw/zinc/34/80/33/553348033.db2.gz IYQRVYVIOCGQIP-WOJBJXKFSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[NH+]4CCC[C@@H](C)C4)c([O-])c(C[N@H+]4CCC[C@@H](C)C4)c(O)c3c2=O)cc1 ZINC000011867941 553348036 /nfs/dbraw/zinc/34/80/36/553348036.db2.gz IYQRVYVIOCGQIP-WOJBJXKFSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(C[NH+]3CCCCC3)c21 ZINC000015023783 553527104 /nfs/dbraw/zinc/52/71/04/553527104.db2.gz NPINBQPANGKBQR-UHFFFAOYSA-N 1 2 517.489 6.101 50 10 KKCALO COc1ccccc1-n1c(C)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1-c1ccccc1 ZINC000016531737 553567314 /nfs/dbraw/zinc/56/73/14/553567314.db2.gz WYRGCASRAXZTHU-UHFFFAOYSA-N 1 2 509.606 5.148 50 10 KKCALO CCOC(=O)c1c(CSc2ccc(OCC)cc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000019898160 553632083 /nfs/dbraw/zinc/63/20/83/553632083.db2.gz VSYLCNZWOUMOSN-UHFFFAOYSA-N 1 2 521.477 5.576 50 10 KKCALO CC(C)C[NH+](Cc1c([O-])c(C[NH+](CC(C)C)CC(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O)CC(C)C ZINC000020113102 553695194 /nfs/dbraw/zinc/69/51/94/553695194.db2.gz MQPKXZIKJWBNFF-UHFFFAOYSA-N 1 2 536.757 7.099 50 10 biogenic KKCALO Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c1 ZINC000097947175 553784082 /nfs/dbraw/zinc/78/40/82/553784082.db2.gz MHRYCLMOBCLCBU-BRPDVVIDSA-N 1 2 533.701 5.944 50 10 KKCALO Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000033343660 553921783 /nfs/dbraw/zinc/92/17/83/553921783.db2.gz KCVBUXBOVVBARX-HMAPJEAMSA-N 1 2 507.388 5.429 50 10 KKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(-c2ccc(Br)cc2)o1 ZINC000033343175 553921868 /nfs/dbraw/zinc/92/18/68/553921868.db2.gz LUCOVRBUKUAUJP-KQWNVCNZSA-N 1 2 508.441 5.497 50 10 KKCALO CCOc1ccccc1-n1c(C)c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1-c1ccccc1 ZINC000035828992 554079319 /nfs/dbraw/zinc/07/93/19/554079319.db2.gz BPGCLRLNJXFWSA-NTCAYCPXSA-N 1 2 505.662 6.323 50 10 KKCALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5ccc(OC)cc5)CC4)c(C)c(C)[nH+]3)cc2)C1 ZINC000098015341 554098142 /nfs/dbraw/zinc/09/81/42/554098142.db2.gz DZMUUNUMXGUZAU-HHHXNRCGSA-N 1 2 603.789 5.136 50 10 KKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc2c(c1)OCO2)cc3N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000059515222 554403045 /nfs/dbraw/zinc/40/30/45/554403045.db2.gz SDFSGRARYIAART-UHFFFAOYSA-N 1 2 574.593 5.562 50 10 KKCALO CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c1 ZINC000101038635 554567407 /nfs/dbraw/zinc/56/74/07/554567407.db2.gz SXDMOEXVDNDWPC-ANYBSYGZSA-N 1 2 549.700 5.726 50 10 KKCALO COc1ccc(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000101217594 554684777 /nfs/dbraw/zinc/68/47/77/554684777.db2.gz MOPUHNGGAHEGNQ-UHFFFAOYSA-N 1 2 560.610 5.842 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)N(C)Cc5ccccc5)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000101951594 554853125 /nfs/dbraw/zinc/85/31/25/554853125.db2.gz HYKNMIMEQRULND-UHFFFAOYSA-N 1 2 567.759 5.993 50 10 KKCALO COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253407584 572286856 /nfs/dbraw/zinc/28/68/56/572286856.db2.gz JZQFDEIQKJMGRB-YTTGMZPUSA-N 1 2 628.722 5.001 50 10 KKCALO CC1CC[NH+](Cc2c(O)ccc3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)oc32)CC1 ZINC000001822101 551708991 /nfs/dbraw/zinc/70/89/91/551708991.db2.gz ZCGRHPHECQUEPJ-UHFFFAOYSA-N 1 2 511.441 6.284 50 10 KKCALO CCOC(=O)c1c(CSc2ccccc2)n(Cc2ccccc2)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000002596173 552134607 /nfs/dbraw/zinc/13/46/07/552134607.db2.gz QGBWGFZKHSJGAS-UHFFFAOYSA-N 1 2 553.522 6.688 50 10 KKCALO CCOc1ccc(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741860 552412980 /nfs/dbraw/zinc/41/29/80/552412980.db2.gz CXSJFQMGHIGXLH-UHFFFAOYSA-N 1 2 517.589 5.903 50 10 KKCALO CCCC[C@@H](CC)CN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000005918879 552511977 /nfs/dbraw/zinc/51/19/77/552511977.db2.gz SILHPWRKYMLHFE-SUNMQZQPSA-N 1 2 538.743 5.119 50 10 KKCALO CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccc([NH+](C)C)cc5)c4C)c(=O)n32)cc1 ZINC000008400701 553005426 /nfs/dbraw/zinc/00/54/26/553005426.db2.gz SAXHTMKKOASKMS-JLKMOJGBSA-N 1 2 600.810 5.382 50 10 KKCALO Cc1ccc(C)c(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000009612310 553289581 /nfs/dbraw/zinc/28/95/81/553289581.db2.gz VQCBTPCWEWDCQV-UHFFFAOYSA-N 1 2 501.590 6.121 50 10 KKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc2c(c1)OCO2)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000009780089 553307460 /nfs/dbraw/zinc/30/74/60/553307460.db2.gz WFANTKJARFPUKQ-UHFFFAOYSA-N 1 2 517.545 5.233 50 10 KKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(C(F)(F)F)c3)ccc21 ZINC000020730502 553691888 /nfs/dbraw/zinc/69/18/88/553691888.db2.gz FPJHCXBFNORHDK-UHFFFAOYSA-N 1 2 534.692 5.789 50 10 KKCALO O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCC[NH+]1CCN(C(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1 ZINC000097966433 553908664 /nfs/dbraw/zinc/90/86/64/553908664.db2.gz TZXPGJFCACNUED-DQIQZUARSA-N 1 2 748.805 5.137 50 10 KKCALO COc1ccc(N2CCN(CN3C(=S)N4[C@H](c5ccccc5)N(C[NH+]5CCN(c6ccc(OC)cc6)CC5)C(=S)N4[C@@H]3c3ccccc3)CC2)cc1 ZINC000098008449 554067904 /nfs/dbraw/zinc/06/79/04/554067904.db2.gz ATCCOXHBYHXTJE-XPSQVAKYSA-N 1 2 734.996 5.681 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)NCc5ccco5)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000098015311 554097772 /nfs/dbraw/zinc/09/77/72/554097772.db2.gz SQMXOYKOYITOSI-UHFFFAOYSA-N 1 2 543.693 5.244 50 10 KKCALO COC(=O)c1ccc(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000101217604 554684796 /nfs/dbraw/zinc/68/47/96/554684796.db2.gz MYYSHEVCRYUOLU-UHFFFAOYSA-N 1 2 588.620 5.620 50 10 KKCALO COc1ccc(C[NH+]2CCN(c3cc(Nc4ccc(F)cc4)c4c5c3noc5-c3ccccc3C4=O)CC2)c(OC)c1OC ZINC000101217821 554685077 /nfs/dbraw/zinc/68/50/77/554685077.db2.gz NFNPZSSWZITWRB-UHFFFAOYSA-N 1 2 594.643 6.270 50 10 KKCALO COc1ccc(C[NH+]2CCN(c3cc(NC(C)C)c4c5c3noc5-c3ccccc3C4=O)CC2)c(OC)c1OC ZINC000101432143 554770580 /nfs/dbraw/zinc/77/05/80/554770580.db2.gz TYLRDRKJNFSNGW-UHFFFAOYSA-N 1 2 542.636 5.208 50 10 KKCALO COC(=O)c1cccc(NC(=O)c2cccc(CSc3nc(N4CCN(c5ccc(OC)cc5)CC4)c(C)c(C)[nH+]3)c2)c1 ZINC000103199168 555336029 /nfs/dbraw/zinc/33/60/29/555336029.db2.gz XQQPLDOAYLBDLY-UHFFFAOYSA-N 1 2 597.741 5.760 50 10 KKCALO COc1ccc(N2CC[NH+](CCOC(=O)c3cc(OCc4ccccc4)c4c(Cl)cc(Cl)cc4n3)CC2)cc1 ZINC000135768997 571448903 /nfs/dbraw/zinc/44/89/03/571448903.db2.gz FXLKOSUKEJZAOV-UHFFFAOYSA-N 1 2 566.485 6.108 50 10 KKCALO C[NH+](C)c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741922 552413033 /nfs/dbraw/zinc/41/30/33/552413033.db2.gz HOUMHAYUCWTOPX-UHFFFAOYSA-N 1 2 533.607 6.315 50 10 KKCALO COc1cc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc(I)c1O ZINC000006395712 552582243 /nfs/dbraw/zinc/58/22/43/552582243.db2.gz FNDSXTCGEGQPCV-IBGZPJMESA-N 1 2 533.753 5.509 50 10 KKCALO COc1ccc(-c2coc3c(C[N@@H+]4CCC[C@H](C)C4)c([O-])c(C[NH+]4CCC[C@@H](C)C4)c(O)c3c2=O)cc1 ZINC000009034085 553201938 /nfs/dbraw/zinc/20/19/38/553201938.db2.gz IYQRVYVIOCGQIP-UXHICEINSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[N@H+]4CCC[C@H](C)C4)c([O-])c(C[NH+]4CCC[C@@H](C)C4)c(O)c3c2=O)cc1 ZINC000009034085 553201939 /nfs/dbraw/zinc/20/19/39/553201939.db2.gz IYQRVYVIOCGQIP-UXHICEINSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[NH+]4CCC[C@H](C)C4)c([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c(O)c3c2=O)cc1 ZINC000009034085 553201940 /nfs/dbraw/zinc/20/19/40/553201940.db2.gz IYQRVYVIOCGQIP-UXHICEINSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[NH+]4CCC[C@H](C)C4)c([O-])c(C[N@H+]4CCC[C@@H](C)C4)c(O)c3c2=O)cc1 ZINC000009034085 553201942 /nfs/dbraw/zinc/20/19/42/553201942.db2.gz IYQRVYVIOCGQIP-UXHICEINSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO CC(C)CNc1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641656 553293058 /nfs/dbraw/zinc/29/30/58/553293058.db2.gz JLFFYZBSAAYULI-UHFFFAOYSA-N 1 2 510.594 5.158 50 10 KKCALO CCOC(=O)N1CCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009779808 553307411 /nfs/dbraw/zinc/30/74/11/553307411.db2.gz OEBODVUQTAIPEC-UHFFFAOYSA-N 1 2 511.582 5.127 50 10 KKCALO COc1cccc([C@@H]2C[C@@H](c3cc(Br)ccc3O)[NH2+][C@@H](c3ccc(Br)cc3)N2)c1 ZINC000020133044 553592329 /nfs/dbraw/zinc/59/23/29/553592329.db2.gz XHGVQCPNPRRARP-FUDKSRODSA-N 1 2 518.249 5.990 50 10 KKCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000019794048 553616907 /nfs/dbraw/zinc/61/69/07/553616907.db2.gz KWBQOGGOQFQZEE-UHFFFAOYSA-N 1 2 504.030 5.979 50 10 KKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(F)c(Cl)c3)ccc21 ZINC000020728910 553691219 /nfs/dbraw/zinc/69/12/19/553691219.db2.gz BNGPJQXPWVSLNF-UHFFFAOYSA-N 1 2 519.130 5.563 50 10 KKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(SC)c3)ccc21 ZINC000020728914 553691266 /nfs/dbraw/zinc/69/12/66/553691266.db2.gz VMJKGEZMWXPAOJ-UHFFFAOYSA-N 1 2 512.789 5.492 50 10 KKCALO CCOC(=O)c1c(COc2ccccc2)n(C)c2cc(Br)c(O)c(C[NH+]3CCCCC3)c21 ZINC000022520924 553744300 /nfs/dbraw/zinc/74/43/00/553744300.db2.gz MJJYSRHUVWPUFR-UHFFFAOYSA-N 1 2 501.421 5.388 50 10 KKCALO COc1ccc(Nc2cc(N3CC[NH+](Cc4cc(Cl)ccc4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000053254721 554330335 /nfs/dbraw/zinc/33/03/35/554330335.db2.gz PSYMILOMJUQLKQ-UHFFFAOYSA-N 1 2 581.072 6.776 50 10 KKCALO CCOc1ccc(Nc2cc(N3CC[NH+](Cc4cc(Cl)ccc4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000053254719 554330374 /nfs/dbraw/zinc/33/03/74/554330374.db2.gz NYUXXUFKUALICL-UHFFFAOYSA-N 1 2 595.099 7.166 50 10 KKCALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(Nc3cccc(F)c3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000053254715 554330404 /nfs/dbraw/zinc/33/04/04/554330404.db2.gz GTCGQZUZQIRZIB-UHFFFAOYSA-N 1 2 569.036 6.906 50 10 KKCALO COc1ccc(Cl)cc1CN1CCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000053254723 554330421 /nfs/dbraw/zinc/33/04/21/554330421.db2.gz BJBPZUVIZXVENP-UHFFFAOYSA-N 1 2 594.115 6.833 50 10 KKCALO O=C1N[C@H](c2cc(Br)cc(I)c2O)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000101056076 554569458 /nfs/dbraw/zinc/56/94/58/554569458.db2.gz YHTXGIBHSWLILL-FQEVSTJZSA-N 1 2 596.288 5.808 50 10 KKCALO O=C1N[C@H](c2cc(Br)cc(I)c2O)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000101056076 554569461 /nfs/dbraw/zinc/56/94/61/554569461.db2.gz YHTXGIBHSWLILL-FQEVSTJZSA-N 1 2 596.288 5.808 50 10 KKCALO O=C1N[C@@H](c2cc(Br)cc(I)c2O)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000101056078 554569530 /nfs/dbraw/zinc/56/95/30/554569530.db2.gz YHTXGIBHSWLILL-HXUWFJFHSA-N 1 2 596.288 5.808 50 10 KKCALO O=C1N[C@@H](c2cc(Br)cc(I)c2O)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000101056078 554569532 /nfs/dbraw/zinc/56/95/32/554569532.db2.gz YHTXGIBHSWLILL-HXUWFJFHSA-N 1 2 596.288 5.808 50 10 KKCALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(Nc3ccc4c(c3)OCO4)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000101217864 554685034 /nfs/dbraw/zinc/68/50/34/554685034.db2.gz RWHKYKSOJNUIRO-UHFFFAOYSA-N 1 2 595.055 6.496 50 10 KKCALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000102456235 554934307 /nfs/dbraw/zinc/93/43/07/554934307.db2.gz XQSPXLAVDPPDRW-NDEPHWFRSA-N 1 2 538.608 5.326 50 10 KKCALO C1=C2CCCC3=NN(c4ccccc4)S(=C23)N1c1cccc(N2C=C3CCCC4=[NH+]N(c5ccccc5)S2=C34)c1 ZINC000104473023 571381136 /nfs/dbraw/zinc/38/11/36/571381136.db2.gz ZYNCCVTZZDNLLY-UHFFFAOYSA-N 1 2 560.752 7.757 50 10 KKCALO CC(NCC[NH+]1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000150376117 571466446 /nfs/dbraw/zinc/46/64/46/571466446.db2.gz OBOKJNNCKLGQHX-OOAXWGSJSA-N 1 2 634.593 6.067 50 10 KKCALO COc1ccc(C[NH+]2CCN(c3cc(Nc4cc(OC)c(OC)c(OC)c4)c4c5c3noc5-c3ccccc3C4=O)CC2)c(OC)c1OC ZINC000150418356 571486381 /nfs/dbraw/zinc/48/63/81/571486381.db2.gz GTUFQJPVZMHOEJ-UHFFFAOYSA-N 1 2 666.731 6.157 50 10 KKCALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(Nc3cc(OC)c(OC)c(OC)c3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000150418457 571486501 /nfs/dbraw/zinc/48/65/01/571486501.db2.gz XKAUGWLKSRKWHO-UHFFFAOYSA-N 1 2 641.124 6.793 50 10 KKCALO COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253407578 572286914 /nfs/dbraw/zinc/28/69/14/572286914.db2.gz JZQFDEIQKJMGRB-JGCGQSQUSA-N 1 2 628.722 5.001 50 10 KKCALO C[C@H]1CCC[N@H+](Cc2c(O)ccc3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)oc32)C1 ZINC000001749465 551692778 /nfs/dbraw/zinc/69/27/78/551692778.db2.gz GKKSJWFCYXMJII-HNNXBMFYSA-N 1 2 511.441 6.284 50 10 KKCALO C[C@H]1CCC[N@@H+](Cc2c(O)ccc3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)oc32)C1 ZINC000001749465 551692781 /nfs/dbraw/zinc/69/27/81/551692781.db2.gz GKKSJWFCYXMJII-HNNXBMFYSA-N 1 2 511.441 6.284 50 10 KKCALO C[NH+](C)c1ccc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741854 552412990 /nfs/dbraw/zinc/41/29/90/552412990.db2.gz UCGXKJDSLMGVCY-UHFFFAOYSA-N 1 2 583.614 7.194 50 10 KKCALO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)oc31)C2 ZINC000008385982 552991558 /nfs/dbraw/zinc/99/15/58/552991558.db2.gz FLSPKZMMXYJVNO-WRONEBCDSA-N 1 2 565.533 7.452 50 10 KKCALO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)oc31)C2 ZINC000008385982 552991559 /nfs/dbraw/zinc/99/15/59/552991559.db2.gz FLSPKZMMXYJVNO-WRONEBCDSA-N 1 2 565.533 7.452 50 10 KKCALO CCOC(=O)C1CCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009779790 553307384 /nfs/dbraw/zinc/30/73/84/553307384.db2.gz ZTQYBZHTNSUCTQ-UHFFFAOYSA-N 1 2 510.594 5.628 50 10 KKCALO COc1cccc([C@@H]2C[C@@H](c3cc(Br)ccc3O)[NH2+][C@H](c3ccc(Br)cc3)N2)c1 ZINC000019330660 553613739 /nfs/dbraw/zinc/61/37/39/553613739.db2.gz XHGVQCPNPRRARP-QNWVGRARSA-N 1 2 518.249 5.990 50 10 KKCALO O=C1c2ccccc2-c2onc3c2c1c(NCC[NH+]1CCN(c2ccccn2)CC1)cc3N1CCCCCC1 ZINC000020322185 553637852 /nfs/dbraw/zinc/63/78/52/553637852.db2.gz DPTFBDQQERKDQV-UHFFFAOYSA-N 1 2 522.653 5.049 50 10 KKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3Cl)ccc21 ZINC000020729286 553691538 /nfs/dbraw/zinc/69/15/38/553691538.db2.gz XPLAKGLULYLPBX-UHFFFAOYSA-N 1 2 515.167 5.732 50 10 KKCALO C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=C3\SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)ccc2O1 ZINC000097947187 553784547 /nfs/dbraw/zinc/78/45/47/553784547.db2.gz JGFQVMNTNUKEIS-LWUXFFNUSA-N 1 2 561.711 5.651 50 10 KKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccccc1)cc3N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000097951066 553806825 /nfs/dbraw/zinc/80/68/25/553806825.db2.gz LLAFHRBKUCCUFH-UHFFFAOYSA-N 1 2 530.584 5.834 50 10 KKCALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H]([NH2+][C@@H](C)c1ccccc1)c1ccc(N(C)C)cc1 ZINC000097999466 554043112 /nfs/dbraw/zinc/04/31/12/554043112.db2.gz GYWXPURVSNZRDM-CPAVWEJDSA-N 1 2 610.864 10.250 50 10 KKCALO O=C1C[C@@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712942 554454548 /nfs/dbraw/zinc/45/45/48/554454548.db2.gz JPQHVXKLYCTUGK-RNRZBRGRSA-N 1 2 533.426 5.480 50 10 KKCALO CN(C)c1ccc(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000101217600 554684859 /nfs/dbraw/zinc/68/48/59/554684859.db2.gz TYZPMJILNHEBNN-UHFFFAOYSA-N 1 2 573.653 5.900 50 10 KKCALO COc1ccc(Nc2cc(N3CC[NH+](Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000101217834 554685067 /nfs/dbraw/zinc/68/50/67/554685067.db2.gz OSQSMFVLZWXNFO-UHFFFAOYSA-N 1 2 606.679 6.139 50 10 KKCALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc(OCCC(C)C)cc3)cc12 ZINC000101222539 554687643 /nfs/dbraw/zinc/68/76/43/554687643.db2.gz GCYBOPDJCIXSPU-KPKJPENVSA-N 1 2 536.680 5.737 50 10 KKCALO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccc(Cl)cc2)C[N@H+](C)[C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000217664908 571602266 /nfs/dbraw/zinc/60/22/66/571602266.db2.gz TUSBNAZTENHWPG-KKVCJECGSA-N 1 2 568.095 5.164 50 10 KKCALO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccc(Cl)cc2)C[N@@H+](C)[C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000217664908 571602268 /nfs/dbraw/zinc/60/22/68/571602268.db2.gz TUSBNAZTENHWPG-KKVCJECGSA-N 1 2 568.095 5.164 50 10 KKCALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H]([NH2+][C@H](C)c1ccccc1)c1ccc(N(C)C)cc1 ZINC000245325667 572232030 /nfs/dbraw/zinc/23/20/30/572232030.db2.gz GYWXPURVSNZRDM-AXEJKTAASA-N 1 2 610.864 10.250 50 10 KKCALO COC(=O)C[C@H](c1ccc(-c2ccc(Br)cc2)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253406421 572286461 /nfs/dbraw/zinc/28/64/61/572286461.db2.gz IXRBRLKFEMPFQL-RUZDIDTESA-N 1 2 623.500 5.394 50 10 KKCALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc(-c4ccc(Br)cc4)cs3)c(=O)oc21 ZINC000001803306 551704133 /nfs/dbraw/zinc/70/41/33/551704133.db2.gz LDLXSQIUTDJOKC-OAHLLOKOSA-N 1 2 511.441 6.426 50 10 KKCALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc(-c4ccc(Br)cc4)cs3)c(=O)oc21 ZINC000001803306 551704134 /nfs/dbraw/zinc/70/41/34/551704134.db2.gz LDLXSQIUTDJOKC-OAHLLOKOSA-N 1 2 511.441 6.426 50 10 KKCALO COc1ccc(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741862 552413016 /nfs/dbraw/zinc/41/30/16/552413016.db2.gz XQIAOZHBXHAEPX-UHFFFAOYSA-N 1 2 503.562 5.513 50 10 KKCALO COc1cc(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC ZINC000003741861 552413041 /nfs/dbraw/zinc/41/30/41/552413041.db2.gz BIVGAQIOSAGXSA-UHFFFAOYSA-N 1 2 563.614 5.530 50 10 KKCALO COc1cccc(Nc2cc(N3CC[NH+](Cc4cc(Cl)ccc4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003741998 552413549 /nfs/dbraw/zinc/41/35/49/552413549.db2.gz HQWPQAMUYBDXMC-UHFFFAOYSA-N 1 2 581.072 6.776 50 10 KKCALO CCOC(=O)[C@@H]1CCCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009780298 553307406 /nfs/dbraw/zinc/30/74/06/553307406.db2.gz BWCQHVBESSALFI-GOSISDBHSA-N 1 2 510.594 5.628 50 10 KKCALO CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(C[NH+]3CCCC3)c21 ZINC000015024021 553527131 /nfs/dbraw/zinc/52/71/31/553527131.db2.gz AXISAVJTIQLMKI-UHFFFAOYSA-N 1 2 503.462 5.711 50 10 KKCALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000018190505 553608163 /nfs/dbraw/zinc/60/81/63/553608163.db2.gz QSHGUEZLBGBCFH-JCMHNJIXSA-N 1 2 509.060 5.274 50 10 KKCALO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000018190505 553608165 /nfs/dbraw/zinc/60/81/65/553608165.db2.gz QSHGUEZLBGBCFH-JCMHNJIXSA-N 1 2 509.060 5.274 50 10 KKCALO CCOC(=O)c1c(CSc2ccc(Cl)cc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000019285699 553613015 /nfs/dbraw/zinc/61/30/15/553613015.db2.gz SUJRLHKRIIXFSF-UHFFFAOYSA-N 1 2 511.869 5.830 50 10 KKCALO CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1Cl ZINC000097946660 553781112 /nfs/dbraw/zinc/78/11/12/553781112.db2.gz FZOWCHDQMOHEPC-BRPDVVIDSA-N 1 2 584.145 6.380 50 10 KKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 ZINC000097946910 553782107 /nfs/dbraw/zinc/78/21/07/553782107.db2.gz BSCVJEGGPBRALG-BRPDVVIDSA-N 1 2 545.668 6.074 50 10 KKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1 ZINC000097957669 553847491 /nfs/dbraw/zinc/84/74/91/553847491.db2.gz ODTZHYWVDHCLIK-XSVYLIDLSA-N 1 2 629.761 7.046 50 10 KKCALO CCC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(C)cc1 ZINC000100432850 554392401 /nfs/dbraw/zinc/39/24/01/554392401.db2.gz WKOLZLGRWGZEHH-GFMRDNFCSA-N 1 2 502.669 5.319 50 10 KKCALO CCC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(C)cc1 ZINC000100432850 554392403 /nfs/dbraw/zinc/39/24/03/554392403.db2.gz WKOLZLGRWGZEHH-GFMRDNFCSA-N 1 2 502.669 5.319 50 10 KKCALO COC(=O)c1ccc(Nc2cc(N3CC[NH+](Cc4cc(Cl)ccc4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000101217885 554685059 /nfs/dbraw/zinc/68/50/59/554685059.db2.gz ZUIKAKFYZLZAKK-UHFFFAOYSA-N 1 2 609.082 6.554 50 10 KKCALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000102456231 554934337 /nfs/dbraw/zinc/93/43/37/554934337.db2.gz XQSPXLAVDPPDRW-MUUNZHRXSA-N 1 2 538.608 5.326 50 10 KKCALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N4CCN(c5ccc(OC)cc5)CC4)cc(CC)[nH+]3)cc2)CC1 ZINC000103403494 555389423 /nfs/dbraw/zinc/38/94/23/555389423.db2.gz DHHVIOGSYMUTRV-UHFFFAOYSA-N 1 2 603.789 5.082 50 10 KKCALO CCCC[C@H](CC)CN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000005918883 552512036 /nfs/dbraw/zinc/51/20/36/552512036.db2.gz SILHPWRKYMLHFE-RAGBYUADSA-N 1 2 538.743 5.119 50 10 KKCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)OCCOc1ccccc1 ZINC000019794039 553616696 /nfs/dbraw/zinc/61/66/96/553616696.db2.gz YPLHEBRUWSAWOF-UHFFFAOYSA-N 1 2 500.595 5.000 50 10 KKCALO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)OCCOc1ccccc1 ZINC000019794039 553616700 /nfs/dbraw/zinc/61/67/00/553616700.db2.gz YPLHEBRUWSAWOF-UHFFFAOYSA-N 1 2 500.595 5.000 50 10 KKCALO Oc1c([C@@H](c2ccc(Cl)cc2Cl)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000019910574 553633206 /nfs/dbraw/zinc/63/32/06/553633206.db2.gz JVWTZGXMKBGVSH-RUZDIDTESA-N 1 2 516.831 6.951 50 10 KKCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(C(F)(F)F)c3)ccc21 ZINC000020729340 553691534 /nfs/dbraw/zinc/69/15/34/553691534.db2.gz WBDSHBZDOBUNNU-UHFFFAOYSA-N 1 2 506.638 5.009 50 10 KKCALO COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1OC ZINC000097947168 553784177 /nfs/dbraw/zinc/78/41/77/553784177.db2.gz IJMTXIJRBCWONH-BRPDVVIDSA-N 1 2 565.699 5.345 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)NCc5ccco5)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000098015338 554098076 /nfs/dbraw/zinc/09/80/76/554098076.db2.gz RCRPOEQJDDUKPQ-UHFFFAOYSA-N 1 2 543.693 5.244 50 10 KKCALO Cc1cc(-c2csc(NC(=O)c3c4ccccc4nc4c3C[N@H+](Cc3ccccc3)CC4)n2)c(C)n1-c1ccc(F)cc1 ZINC000103011050 555206263 /nfs/dbraw/zinc/20/62/63/555206263.db2.gz OKZFLKMSQBQAAD-UHFFFAOYSA-N 1 2 587.724 7.716 50 10 KKCALO Cc1cc(-c2csc(NC(=O)c3c4ccccc4nc4c3C[N@@H+](Cc3ccccc3)CC4)n2)c(C)n1-c1ccc(F)cc1 ZINC000103011050 555206266 /nfs/dbraw/zinc/20/62/66/555206266.db2.gz OKZFLKMSQBQAAD-UHFFFAOYSA-N 1 2 587.724 7.716 50 10 KKCALO COC(=O)C[C@@H](c1ccc(-c2nc3ccccc3s2)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253401413 572285384 /nfs/dbraw/zinc/28/53/84/572285384.db2.gz FPDYZLVMJBIEPO-QHCPKHFHSA-N 1 2 601.681 5.241 50 10 KKCALO COC(=O)C[C@@H](c1ccc(-c2ccc(Br)cc2)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253406423 572286521 /nfs/dbraw/zinc/28/65/21/572286521.db2.gz IXRBRLKFEMPFQL-VWLOTQADSA-N 1 2 623.500 5.394 50 10 KKCALO CCOC(=O)c1oc2cccc(OC[C@H](O)C[N@@H+]3CCn4c5ccc(C)cc5c5c4[C@H]3CCC5)c2c1C ZINC000823283417 1071281443 /nfs/dbraw/zinc/28/14/43/1071281443.db2.gz GDNBVOSWDOTJHB-HYBUGGRVSA-N 1 2 502.611 5.314 50 10 KKCALO CCOC(=O)c1oc2cccc(OC[C@H](O)C[N@H+]3CCn4c5ccc(C)cc5c5c4[C@H]3CCC5)c2c1C ZINC000823283417 1071281456 /nfs/dbraw/zinc/28/14/56/1071281456.db2.gz GDNBVOSWDOTJHB-HYBUGGRVSA-N 1 2 502.611 5.314 50 10 KKCALO C[C@@H]1CCC[N@H+](Cc2c(O)ccc3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)oc32)C1 ZINC000001749469 551692797 /nfs/dbraw/zinc/69/27/97/551692797.db2.gz GKKSJWFCYXMJII-OAHLLOKOSA-N 1 2 511.441 6.284 50 10 KKCALO C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)oc32)C1 ZINC000001749469 551692801 /nfs/dbraw/zinc/69/28/01/551692801.db2.gz GKKSJWFCYXMJII-OAHLLOKOSA-N 1 2 511.441 6.284 50 10 KKCALO COc1ccc(N2CCN(c3cc(Nc4ccc([NH+](C)C)cc4)c4c5c3noc5-c3ccccc3C4=O)CC2)cc1 ZINC000003741974 552413331 /nfs/dbraw/zinc/41/33/31/552413331.db2.gz WFHDPSGVGYIJHR-UHFFFAOYSA-N 1 2 545.643 6.184 50 10 KKCALO C[NH+](C)c1ccc(Nc2cc(N3CCN(c4ccccc4F)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741982 552413482 /nfs/dbraw/zinc/41/34/82/552413482.db2.gz HMYGJOMZBJDJEQ-UHFFFAOYSA-N 1 2 533.607 6.315 50 10 KKCALO COc1cc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)c(Br)cc1OC(C)=O ZINC000006196794 552568832 /nfs/dbraw/zinc/56/88/32/552568832.db2.gz GOGFVVHDZWOFKL-JOCHJYFZSA-N 1 2 528.790 5.887 50 10 KKCALO COc1ccc(-c2coc3c(C[N@@H+]4CCC[C@H](C)C4)c([O-])c(C[NH+]4CCC[C@H](C)C4)c(O)c3c2=O)cc1 ZINC000009034086 553201865 /nfs/dbraw/zinc/20/18/65/553201865.db2.gz IYQRVYVIOCGQIP-PMACEKPBSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[N@H+]4CCC[C@H](C)C4)c([O-])c(C[NH+]4CCC[C@H](C)C4)c(O)c3c2=O)cc1 ZINC000009034086 553201867 /nfs/dbraw/zinc/20/18/67/553201867.db2.gz IYQRVYVIOCGQIP-PMACEKPBSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[NH+]4CCC[C@H](C)C4)c([O-])c(C[N@@H+]4CCC[C@H](C)C4)c(O)c3c2=O)cc1 ZINC000009034086 553201869 /nfs/dbraw/zinc/20/18/69/553201869.db2.gz IYQRVYVIOCGQIP-PMACEKPBSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[NH+]4CCC[C@H](C)C4)c([O-])c(C[N@H+]4CCC[C@H](C)C4)c(O)c3c2=O)cc1 ZINC000009034086 553201871 /nfs/dbraw/zinc/20/18/71/553201871.db2.gz IYQRVYVIOCGQIP-PMACEKPBSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(C[N@H+](C)CC(=O)c2cc(C)n(-c3ccc(OC(F)(F)F)cc3)c2C)c(OC)c1OC ZINC000012534817 553387592 /nfs/dbraw/zinc/38/75/92/553387592.db2.gz ICSRVQRONIQTHW-UHFFFAOYSA-N 1 2 506.521 5.333 50 10 KKCALO COc1ccc(C[N@@H+](C)CC(=O)c2cc(C)n(-c3ccc(OC(F)(F)F)cc3)c2C)c(OC)c1OC ZINC000012534817 553387594 /nfs/dbraw/zinc/38/75/94/553387594.db2.gz ICSRVQRONIQTHW-UHFFFAOYSA-N 1 2 506.521 5.333 50 10 KKCALO CCN(CC)c1ccc(/C=C2/SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)cc1 ZINC000019947750 553646408 /nfs/dbraw/zinc/64/64/08/553646408.db2.gz BPGDYXBYNJWDPL-WEMUOSSPSA-N 1 2 510.707 5.910 50 10 KKCALO CCOC(=O)c1c(CSc2ccccc2)n(-c2ccc(C)cc2)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000095763321 553713298 /nfs/dbraw/zinc/71/32/98/553713298.db2.gz IEQRCJAXGHZSJC-UHFFFAOYSA-N 1 2 553.522 6.938 50 10 KKCALO CCC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000097958653 553856441 /nfs/dbraw/zinc/85/64/41/553856441.db2.gz LLSCUVDJUFQAMQ-HIXSDJFHSA-N 1 2 542.130 5.031 50 10 KKCALO Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000097968775 553934299 /nfs/dbraw/zinc/93/42/99/553934299.db2.gz FHGMYEORJUCDBP-HMAPJEAMSA-N 1 2 523.456 5.594 50 10 KKCALO CCOC(=O)c1c(C[NH+]2CCCC2)n(C2CCCCC2)c2cc(Br)c(O)c(CN3CCOCC3)c21 ZINC000098007015 554062334 /nfs/dbraw/zinc/06/23/34/554062334.db2.gz FXWRYSSWPBKICC-UHFFFAOYSA-N 1 2 548.522 5.219 50 10 KKCALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc(-c4ccc(Br)cc4)cs3)c(=O)oc21 ZINC000001803302 551704152 /nfs/dbraw/zinc/70/41/52/551704152.db2.gz LDLXSQIUTDJOKC-HNNXBMFYSA-N 1 2 511.441 6.426 50 10 KKCALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc(-c4ccc(Br)cc4)cs3)c(=O)oc21 ZINC000001803302 551704155 /nfs/dbraw/zinc/70/41/55/551704155.db2.gz LDLXSQIUTDJOKC-HNNXBMFYSA-N 1 2 511.441 6.426 50 10 KKCALO Oc1c([C@H](c2ccc(Br)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000002708281 552160383 /nfs/dbraw/zinc/16/03/83/552160383.db2.gz OVRNJCKOYMHPSR-VWLOTQADSA-N 1 2 526.837 6.407 50 10 KKCALO CCOC(=O)c1cccc(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003741857 552412958 /nfs/dbraw/zinc/41/29/58/552412958.db2.gz SVONLTSFVYIDAM-UHFFFAOYSA-N 1 2 545.599 5.681 50 10 KKCALO Cc1cc(/C=C2\C(=O)N(c3ccccc3)C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000004064225 552431853 /nfs/dbraw/zinc/43/18/53/552431853.db2.gz CFKWXYDJOZZLKJ-TWKHWXDSSA-N 1 2 548.712 6.525 50 10 KKCALO COC(=O)c1cccc(Nc2c(-c3ccc(-c4cccc(C(F)(F)F)c4)o3)[nH+]c3ccc(Cl)cn32)c1 ZINC000012417853 553365431 /nfs/dbraw/zinc/36/54/31/553365431.db2.gz TYOWDERYTJJGPI-UHFFFAOYSA-N 1 2 511.887 7.464 50 10 KKCALO COc1cc([C@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000019902798 553632853 /nfs/dbraw/zinc/63/28/53/553632853.db2.gz YDEISYFAMGRJDK-HHHXNRCGSA-N 1 2 520.029 5.531 50 10 KKCALO O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(NCCC[NH+]3CCOCC3)c3ccccc23)cc1 ZINC000097943420 553768576 /nfs/dbraw/zinc/76/85/76/553768576.db2.gz QZAYAWBNHDWLNL-QNEJGDQOSA-N 1 2 530.654 5.585 50 10 KKCALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5ccc(OC)cc5)CC4)c(C)c(C)[nH+]3)c2)C1 ZINC000098015316 554098157 /nfs/dbraw/zinc/09/81/57/554098157.db2.gz XEQUABMDETXFMP-MHZLTWQESA-N 1 2 603.789 5.136 50 10 KKCALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H]([NH2+][C@@H](C)c1ccccc1)c1ccc(N(C)C)cc1 ZINC000245325670 572232065 /nfs/dbraw/zinc/23/20/65/572232065.db2.gz GYWXPURVSNZRDM-DZNCFXARSA-N 1 2 610.864 10.250 50 10 KKCALO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H]([NH2+][C@H](C)c1ccccc1)c1ccc(N(C)C)cc1 ZINC000245325672 572232073 /nfs/dbraw/zinc/23/20/73/572232073.db2.gz GYWXPURVSNZRDM-QYGPJXJUSA-N 1 2 610.864 10.250 50 10 KKCALO CC[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2CC)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000251619849 572259530 /nfs/dbraw/zinc/25/95/30/572259530.db2.gz DYXAVASMACJLPD-DHIUTWEWSA-N 1 2 504.671 6.400 50 10 KKCALO CC[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2CC)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000251619849 572259531 /nfs/dbraw/zinc/25/95/31/572259531.db2.gz DYXAVASMACJLPD-DHIUTWEWSA-N 1 2 504.671 6.400 50 10 KKCALO CC[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000251619849 572259532 /nfs/dbraw/zinc/25/95/32/572259532.db2.gz DYXAVASMACJLPD-DHIUTWEWSA-N 1 2 504.671 6.400 50 10 KKCALO CC[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000251619849 572259533 /nfs/dbraw/zinc/25/95/33/572259533.db2.gz DYXAVASMACJLPD-DHIUTWEWSA-N 1 2 504.671 6.400 50 10 KKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(Cl)cc1)N1CC[NH+](CC)CC1)c(O)c1ccccc21 ZINC000000952050 551589516 /nfs/dbraw/zinc/58/95/16/551589516.db2.gz SHOQOPCLRWUDPD-AREMUKBSSA-N 1 2 507.030 6.157 50 10 KKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(Cl)cc1)[NH+]1CCN(CC)CC1)c(O)c1ccccc21 ZINC000000952050 551589519 /nfs/dbraw/zinc/58/95/19/551589519.db2.gz SHOQOPCLRWUDPD-AREMUKBSSA-N 1 2 507.030 6.157 50 10 KKCALO COC(=O)c1ccc(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741864 552413025 /nfs/dbraw/zinc/41/30/25/552413025.db2.gz RESFBQKQQBHSFL-UHFFFAOYSA-N 1 2 531.572 5.291 50 10 KKCALO COc1ccc(Nc2c(-c3ccc(-c4cccc(C(F)(F)F)c4)o3)[nH+]c3ccc(Cl)cn32)cc1OC ZINC000012371350 553360543 /nfs/dbraw/zinc/36/05/43/553360543.db2.gz BTGXYGKJQIBEIG-UHFFFAOYSA-N 1 2 513.903 7.694 50 10 KKCALO Oc1c([C@H](c2ccc(Cl)cc2Cl)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000019910571 553633188 /nfs/dbraw/zinc/63/31/88/553633188.db2.gz JVWTZGXMKBGVSH-VWLOTQADSA-N 1 2 516.831 6.951 50 10 KKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)ccc21 ZINC000020729282 553691529 /nfs/dbraw/zinc/69/15/29/553691529.db2.gz JXEZJPOMKVDDCI-UHFFFAOYSA-N 1 2 501.140 5.424 50 10 KKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)c(Cl)c3)ccc21 ZINC000020730802 553691845 /nfs/dbraw/zinc/69/18/45/553691845.db2.gz JYRUIMODKSVPFG-UHFFFAOYSA-N 1 2 515.167 5.732 50 10 KKCALO CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1Cl ZINC000097946661 553781130 /nfs/dbraw/zinc/78/11/30/553781130.db2.gz QXDWMRRIRLHDST-OFWBYEQRSA-N 1 2 598.172 6.770 50 10 KKCALO CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c1 ZINC000097947262 553784989 /nfs/dbraw/zinc/78/49/89/553784989.db2.gz WPPKDVLWROBQOZ-SWKFRHMKSA-N 1 2 563.727 6.116 50 10 KKCALO COc1ccc(N2CCN(C(=O)C[C@@H](c3c[nH+]c4ccc(Cl)cn43)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000098019976 554115957 /nfs/dbraw/zinc/11/59/57/554115957.db2.gz XKJHXLVADGEDTQ-XMMPIXPASA-N 1 2 542.989 5.886 50 10 KKCALO COc1ccc(N2CCN(C(=O)C[C@H](c3c[nH+]c4ccc(Cl)cn43)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000098019975 554116002 /nfs/dbraw/zinc/11/60/02/554116002.db2.gz XKJHXLVADGEDTQ-DEOSSOPVSA-N 1 2 542.989 5.886 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)NCC(C)C)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064155 554163173 /nfs/dbraw/zinc/16/31/73/554163173.db2.gz LOEJTHWJGBYKEE-UHFFFAOYSA-N 1 2 519.715 5.107 50 10 KKCALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(Nc3ccc(F)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000053254717 554330471 /nfs/dbraw/zinc/33/04/71/554330471.db2.gz OETSGJBMFQASRA-UHFFFAOYSA-N 1 2 569.036 6.906 50 10 KKCALO CCOC(=O)c1c(CSc2ccccc2)n(C2CCCCC2)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000059844945 554448327 /nfs/dbraw/zinc/44/83/27/554448327.db2.gz KCDGLVHFKMAFFL-UHFFFAOYSA-N 1 2 545.543 7.145 50 10 KKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc2c(c1)OCCO2)cc3N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000101217590 554684831 /nfs/dbraw/zinc/68/48/31/554684831.db2.gz ONVJMLCCBIWRPN-UHFFFAOYSA-N 1 2 588.620 5.605 50 10 KKCALO Cc1ccc(C)c(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000101434997 554772088 /nfs/dbraw/zinc/77/20/88/554772088.db2.gz TUCARFOWCJDDNJ-UHFFFAOYSA-N 1 2 558.638 6.451 50 10 KKCALO CC[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2CC)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000102808247 555073794 /nfs/dbraw/zinc/07/37/94/555073794.db2.gz DYXAVASMACJLPD-XZOQPEGZSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2CC)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000102808247 555073795 /nfs/dbraw/zinc/07/37/95/555073795.db2.gz DYXAVASMACJLPD-XZOQPEGZSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@@H]1CCCC[N@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2CC)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000102808247 555073797 /nfs/dbraw/zinc/07/37/97/555073797.db2.gz DYXAVASMACJLPD-XZOQPEGZSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2CC)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000102808247 555073800 /nfs/dbraw/zinc/07/38/00/555073800.db2.gz DYXAVASMACJLPD-XZOQPEGZSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)N[C@@H](C)c5ccccc5)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000103199191 555336044 /nfs/dbraw/zinc/33/60/44/555336044.db2.gz JWZYKBWCHIUTHP-VWLOTQADSA-N 1 2 567.759 6.212 50 10 KKCALO CC[NH+](CC)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000150433570 571494513 /nfs/dbraw/zinc/49/45/13/571494513.db2.gz CJVCMLCRDAZDKU-YTTGMZPUSA-N 1 2 646.593 8.290 50 10 KKCALO CCCC[C@@H](CC)CN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000102834591 1071304385 /nfs/dbraw/zinc/30/43/85/1071304385.db2.gz SILHPWRKYMLHFE-JFLDFIPSSA-N 1 2 538.743 5.119 50 10 KKCALO CC1=CN(c2cccc(N3C=C(C)C4=S3N(c3ccccc3)[NH+]=C4C)c2)S2=C1C(C)=NN2c1ccccc1 ZINC000008448157 553055846 /nfs/dbraw/zinc/05/58/46/553055846.db2.gz ZFIQCLJFCWRLPO-UHFFFAOYSA-N 1 2 536.730 7.469 50 10 KKCALO CC1(C)CCC[NH+](Cc2c([O-])c(C[N@H+]3CCCC(C)(C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000008738293 553130700 /nfs/dbraw/zinc/13/07/00/553130700.db2.gz AWRCCSMODSEXOZ-UHFFFAOYSA-N 1 2 504.671 6.115 50 10 biogenic KKCALO CC1(C)CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCCC(C)(C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000008738293 553130704 /nfs/dbraw/zinc/13/07/04/553130704.db2.gz AWRCCSMODSEXOZ-UHFFFAOYSA-N 1 2 504.671 6.115 50 10 biogenic KKCALO CC1(C)CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCCC(C)(C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000008738293 553130705 /nfs/dbraw/zinc/13/07/05/553130705.db2.gz AWRCCSMODSEXOZ-UHFFFAOYSA-N 1 2 504.671 6.115 50 10 biogenic KKCALO CC1(C)CCC[NH+](Cc2c([O-])c(C[N@H+]3CCCC(C)(C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000008738293 553130708 /nfs/dbraw/zinc/13/07/08/553130708.db2.gz AWRCCSMODSEXOZ-UHFFFAOYSA-N 1 2 504.671 6.115 50 10 biogenic KKCALO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCN(Cc5ccccc5)CC4)c32)cc1Cl ZINC000019794040 553616804 /nfs/dbraw/zinc/61/68/04/553616804.db2.gz LSULVCNQIJRSJO-UHFFFAOYSA-N 1 2 520.029 5.679 50 10 KKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(Cl)cc1)N1CC[NH+](CC)CC1)c(O)c1ccccc21 ZINC000019878956 553629184 /nfs/dbraw/zinc/62/91/84/553629184.db2.gz SHOQOPCLRWUDPD-SANMLTNESA-N 1 2 507.030 6.157 50 10 KKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(Cl)cc1)[NH+]1CCN(CC)CC1)c(O)c1ccccc21 ZINC000019878956 553629193 /nfs/dbraw/zinc/62/91/93/553629193.db2.gz SHOQOPCLRWUDPD-SANMLTNESA-N 1 2 507.030 6.157 50 10 KKCALO CCCCN1CCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cc(Cl)ccc3OC)ccc21 ZINC000020731870 553692248 /nfs/dbraw/zinc/69/22/48/553692248.db2.gz LJEPBKGAFFISQS-UHFFFAOYSA-N 1 2 517.139 5.042 50 10 KKCALO CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c1 ZINC000097947259 553785046 /nfs/dbraw/zinc/78/50/46/553785046.db2.gz PVKHKFBWMIKMOF-SXBRIOAWSA-N 1 2 577.754 6.506 50 10 KKCALO COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c1 ZINC000101032436 554565167 /nfs/dbraw/zinc/56/51/67/554565167.db2.gz LOUHITLIVZHVOT-RRAHZORUSA-N 1 2 535.673 5.336 50 10 KKCALO CCOc1ccc(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000101217578 554684808 /nfs/dbraw/zinc/68/48/08/554684808.db2.gz OPNNMJRSTLVKFY-UHFFFAOYSA-N 1 2 574.637 6.232 50 10 KKCALO COc1cc(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC ZINC000101217581 554684813 /nfs/dbraw/zinc/68/48/13/554684813.db2.gz PXFWYPVKBKORBT-UHFFFAOYSA-N 1 2 620.662 5.860 50 10 KKCALO CCOC(=O)c1cccc(Nc2cc(N3CC[NH+](Cc4cc(Cl)ccc4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000101217850 554685090 /nfs/dbraw/zinc/68/50/90/554685090.db2.gz MXDSBSHFXQOYDE-UHFFFAOYSA-N 1 2 623.109 6.944 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)N[C@H](C)c5ccccc5)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000103199194 555336049 /nfs/dbraw/zinc/33/60/49/555336049.db2.gz JWZYKBWCHIUTHP-RUZDIDTESA-N 1 2 567.759 6.212 50 10 KKCALO COC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412210 572287889 /nfs/dbraw/zinc/28/78/89/572287889.db2.gz QFCPZIUPZMNSLL-SANMLTNESA-N 1 2 606.760 5.672 50 10 KKCALO Oc1c([C@@H](c2ccc(Br)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000002708276 552160494 /nfs/dbraw/zinc/16/04/94/552160494.db2.gz OVRNJCKOYMHPSR-RUZDIDTESA-N 1 2 526.837 6.407 50 10 KKCALO COc1cccc([C@@H]2C[C@H](c3cc(Br)ccc3O)[NH2+][C@@H](c3ccc(Br)cc3)N2)c1 ZINC000020133050 553592231 /nfs/dbraw/zinc/59/22/31/553592231.db2.gz XHGVQCPNPRRARP-XJUOHMSHSA-N 1 2 518.249 5.990 50 10 KKCALO COc1cccc([C@@H]2C[C@H](c3cc(Br)ccc3O)[NH2+][C@H](c3ccc(Br)cc3)N2)c1 ZINC000019330652 553613845 /nfs/dbraw/zinc/61/38/45/553613845.db2.gz XHGVQCPNPRRARP-QZNHQXDQSA-N 1 2 518.249 5.990 50 10 KKCALO C[C@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=C3\SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)ccc2O1 ZINC000097947188 553784491 /nfs/dbraw/zinc/78/44/91/553784491.db2.gz JGFQVMNTNUKEIS-BWPWCYPLSA-N 1 2 561.711 5.651 50 10 KKCALO COc1cccc(-c2cc3c(n2-c2ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc2)CCCCC3)c1 ZINC000033114808 553910832 /nfs/dbraw/zinc/91/08/32/553910832.db2.gz GVSSEGSKDAJIGE-UHFFFAOYSA-N 1 2 506.650 5.779 50 10 KKCALO CCN(CC)c1ccc(/C=C2\SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)cc1 ZINC000035198368 554041691 /nfs/dbraw/zinc/04/16/91/554041691.db2.gz BPGDYXBYNJWDPL-NFFVHWSESA-N 1 2 510.707 5.910 50 10 KKCALO COc1ccc(N2CCN(CN3C(=S)N4[C@@H](c5ccccc5)N(C[NH+]5CCN(c6ccc(OC)cc6)CC5)C(=S)N4[C@H]3c3ccccc3)CC2)cc1 ZINC000098008447 554067535 /nfs/dbraw/zinc/06/75/35/554067535.db2.gz ATCCOXHBYHXTJE-UWXQCODUSA-N 1 2 734.996 5.681 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)NCC(C)C)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064110 554162862 /nfs/dbraw/zinc/16/28/62/554162862.db2.gz XYGORWQBJSUYCI-UHFFFAOYSA-N 1 2 519.715 5.107 50 10 KKCALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4cccc(C(=O)NCc5ccccc5)c4)n3)CC2)cc1 ZINC000101104458 554639723 /nfs/dbraw/zinc/63/97/23/554639723.db2.gz YPBJACCWFSOLNN-UHFFFAOYSA-N 1 2 539.705 5.343 50 10 KKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1cccc(F)c1)cc3N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000101217572 554684863 /nfs/dbraw/zinc/68/48/63/554684863.db2.gz FKEMVMZITNBCMD-UHFFFAOYSA-N 1 2 548.574 5.973 50 10 KKCALO COc1ccc(C[NH+]2CCN(c3cc(NC4CCCCC4)c4c5c3noc5-c3ccccc3C4=O)CC2)c(OC)c1OC ZINC000101424503 554767995 /nfs/dbraw/zinc/76/79/95/554767995.db2.gz MGKSVDYEJFAKRS-UHFFFAOYSA-N 1 2 582.701 6.132 50 10 KKCALO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccc(Cl)cc2)C[N@H+](C)[C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000217664990 571602300 /nfs/dbraw/zinc/60/23/00/571602300.db2.gz TUSBNAZTENHWPG-QLCOJLISSA-N 1 2 568.095 5.164 50 10 KKCALO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccc(Cl)cc2)C[N@@H+](C)[C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000217664990 571602301 /nfs/dbraw/zinc/60/23/01/571602301.db2.gz TUSBNAZTENHWPG-QLCOJLISSA-N 1 2 568.095 5.164 50 10 KKCALO CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c1 ZINC000102471379 1069704171 /nfs/dbraw/zinc/70/41/71/1069704171.db2.gz SXDMOEXVDNDWPC-XHLNEMQHSA-N 1 2 549.700 5.726 50 10 KKCALO FC(F)(F)c1cccc(-c2ccc(-c3[nH+]c4ccc(Cl)cn4c3Nc3ccc4c(c3)OCCO4)o2)c1 ZINC000012428690 553366077 /nfs/dbraw/zinc/36/60/77/553366077.db2.gz VYVHWKPFBLZJAX-UHFFFAOYSA-N 1 2 511.887 7.448 50 10 KKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cc(F)cc(F)c3)ccc21 ZINC000020729292 553691509 /nfs/dbraw/zinc/69/15/09/553691509.db2.gz OISLFBXJVBCGHX-UHFFFAOYSA-N 1 2 502.675 5.049 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)NCc5ccccn5)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000098015313 554097788 /nfs/dbraw/zinc/09/77/88/554097788.db2.gz NLFRVKKMGDFGME-UHFFFAOYSA-N 1 2 554.720 5.046 50 10 KKCALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5ccc(OC)cc5)CC4)c(C)c(C)[nH+]3)c2)C1 ZINC000098015315 554098171 /nfs/dbraw/zinc/09/81/71/554098171.db2.gz XEQUABMDETXFMP-HHHXNRCGSA-N 1 2 603.789 5.136 50 10 KKCALO FC(F)(F)c1cccc(Nc2c(-c3ccc(-c4cccc(C(F)(F)F)c4)o3)[nH+]c3ccc(Cl)cn32)c1 ZINC000100225909 554253243 /nfs/dbraw/zinc/25/32/43/554253243.db2.gz LXSLGRPPGIPDRM-UHFFFAOYSA-N 1 2 521.848 8.696 50 10 KKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc2c(c1)OCCO2)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000059514669 554401541 /nfs/dbraw/zinc/40/15/41/554401541.db2.gz UDXSSTKWCCVFHN-UHFFFAOYSA-N 1 2 531.572 5.276 50 10 KKCALO O=C1C(=CNCCCn2cc[nH+]c2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000100848983 554491851 /nfs/dbraw/zinc/49/18/51/554491851.db2.gz JOZVLEVNKUWSOZ-XMHGGMMESA-N 1 2 509.060 5.205 50 10 KKCALO CC[NH+](CC)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1 ZINC000150433574 571494452 /nfs/dbraw/zinc/49/44/52/571494452.db2.gz CJVCMLCRDAZDKU-JGCGQSQUSA-N 1 2 646.593 8.290 50 10 KKCALO COc1cccc(Nc2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003741856 552412971 /nfs/dbraw/zinc/41/29/71/552412971.db2.gz HCDJAINYHYBBSV-UHFFFAOYSA-N 1 2 503.562 5.513 50 10 KKCALO Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCC[NH+]3CCN(C(=O)CCCN4C(=O)/C(=C/c5ccc(C)cc5)SC4=S)CC3)C2=O)cc1 ZINC000097945913 553775438 /nfs/dbraw/zinc/77/54/38/553775438.db2.gz LMGAUCCBCGZGSA-HONQWNAWSA-N 1 2 736.023 5.227 50 10 KKCALO O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCC[NH+]1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1 ZINC000097945923 553775457 /nfs/dbraw/zinc/77/54/57/553775457.db2.gz DGIIJWCTLJUBEZ-ZDSKVHJSSA-N 1 2 776.859 5.917 50 10 KKCALO Cc1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1F ZINC000035829092 554079338 /nfs/dbraw/zinc/07/93/38/554079338.db2.gz LWGIPFHKZMJMAF-JXMROGBWSA-N 1 2 514.044 6.716 50 10 KKCALO CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCN(c5ccc(OC)cc5)CC4)c(C)c(C)[nH+]3)cc2)C1 ZINC000098015342 554098094 /nfs/dbraw/zinc/09/80/94/554098094.db2.gz DZMUUNUMXGUZAU-MHZLTWQESA-N 1 2 603.789 5.136 50 10 KKCALO CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2cc(Br)c(O)c(C[NH+]3CCC(C(=O)OCC)(c4ccccc4)CC3)c21 ZINC000100216559 554250635 /nfs/dbraw/zinc/25/06/35/554250635.db2.gz CUAYIJTYDIBCMA-UHFFFAOYSA-N 1 2 633.583 6.989 50 10 KKCALO O=C1C[C@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712938 554454520 /nfs/dbraw/zinc/45/45/20/554454520.db2.gz JPQHVXKLYCTUGK-RAQGXPHNSA-N 1 2 533.426 5.480 50 10 KKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc(F)cc1)cc3N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000101217576 554684839 /nfs/dbraw/zinc/68/48/39/554684839.db2.gz GXRCMRYKWWMIAO-UHFFFAOYSA-N 1 2 548.574 5.973 50 10 KKCALO COc1cccc(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000101217563 554684843 /nfs/dbraw/zinc/68/48/43/554684843.db2.gz WOTZLFCMIIKYDT-UHFFFAOYSA-N 1 2 560.610 5.842 50 10 KKCALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(Nc3ccc4c(c3)OCCO4)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000101217869 554685082 /nfs/dbraw/zinc/68/50/82/554685082.db2.gz VCSNPPXMTPFONH-UHFFFAOYSA-N 1 2 609.082 6.538 50 10 KKCALO Cc1cc(N2CCN(CN3C(=O)/C(=C\c4cn(C)c5ccccc45)c4ccc(Cl)cc43)CC2)[nH+]c2ccccc12 ZINC000101487897 554785658 /nfs/dbraw/zinc/78/56/58/554785658.db2.gz ICZCDUIOVYJNFB-VEILYXNESA-N 1 2 548.090 6.355 50 10 KKCALO COc1ccc(-c2coc3c(C[N@@H+]4CCC[C@@H](C)C4)c([O-])c(C[NH+]4CCC[C@H](C)C4)c(O)c3c2=O)cc1 ZINC000102811422 555075084 /nfs/dbraw/zinc/07/50/84/555075084.db2.gz IYQRVYVIOCGQIP-VQTJNVASSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(-c2coc3c(C[NH+]4CCC[C@@H](C)C4)c([O-])c(C[N@H+]4CCC[C@H](C)C4)c(O)c3c2=O)cc1 ZINC000102811422 555075088 /nfs/dbraw/zinc/07/50/88/555075088.db2.gz IYQRVYVIOCGQIP-VQTJNVASSA-N 1 2 506.643 5.344 50 10 biogenic KKCALO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccc(Cl)cc2)C[N@H+](C)[C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000103019022 555210676 /nfs/dbraw/zinc/21/06/76/555210676.db2.gz TUSBNAZTENHWPG-MWVDVNALSA-N 1 2 568.095 5.164 50 10 KKCALO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccc(Cl)cc2)C[N@@H+](C)[C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000103019022 555210679 /nfs/dbraw/zinc/21/06/79/555210679.db2.gz TUSBNAZTENHWPG-MWVDVNALSA-N 1 2 568.095 5.164 50 10 KKCALO COC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412209 572287819 /nfs/dbraw/zinc/28/78/19/572287819.db2.gz QFCPZIUPZMNSLL-AREMUKBSSA-N 1 2 606.760 5.672 50 10 KKCALO CCOC(=O)c1oc2cccc(OC[C@@H](O)C[N@@H+]3CCn4c5ccc(C)cc5c5c4[C@H]3CCC5)c2c1C ZINC000823283416 1071281632 /nfs/dbraw/zinc/28/16/32/1071281632.db2.gz GDNBVOSWDOTJHB-GBXCKJPGSA-N 1 2 502.611 5.314 50 10 KKCALO CCOC(=O)c1oc2cccc(OC[C@@H](O)C[N@H+]3CCn4c5ccc(C)cc5c5c4[C@H]3CCC5)c2c1C ZINC000823283416 1071281641 /nfs/dbraw/zinc/28/16/41/1071281641.db2.gz GDNBVOSWDOTJHB-GBXCKJPGSA-N 1 2 502.611 5.314 50 10 KKCALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12 ZINC000003650232 552401670 /nfs/dbraw/zinc/40/16/70/552401670.db2.gz XNBNYWSXBWNQEZ-FMIVXFBMSA-N 1 2 508.626 5.099 50 10 KKCALO COc1ccccc1N1CCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003665781 552408801 /nfs/dbraw/zinc/40/88/01/552408801.db2.gz LMACFWRYZVMBCW-UHFFFAOYSA-N 1 2 545.643 6.184 50 10 KKCALO CCOC(=O)c1c(COc2ccc(Br)cc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000004044727 552430563 /nfs/dbraw/zinc/43/05/63/552430563.db2.gz ZNGAVQANZYSVMH-UHFFFAOYSA-N 1 2 540.252 5.226 50 10 KKCALO COC(=O)c1ccccc1Nc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)o2)[nH+]c2ccc(Cl)cn21 ZINC000012417874 553365490 /nfs/dbraw/zinc/36/54/90/553365490.db2.gz OPLUWZLZLIOBGH-UHFFFAOYSA-N 1 2 511.887 7.464 50 10 KKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000019855998 553625769 /nfs/dbraw/zinc/62/57/69/553625769.db2.gz LUCOVRBUKUAUJP-XQNSMLJCSA-N 1 2 508.441 5.497 50 10 KKCALO COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000097947156 553784127 /nfs/dbraw/zinc/78/41/27/553784127.db2.gz JFSFUNQVJVSAGE-RRAHZORUSA-N 1 2 535.673 5.336 50 10 KKCALO COc1ccc(OC)c(-n2c(C)c(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2-c2ccccc2)c1 ZINC000035829029 554079303 /nfs/dbraw/zinc/07/93/03/554079303.db2.gz GRWPFDCLPSDXDH-JLHYYAGUSA-N 1 2 521.661 5.941 50 10 KKCALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4ccc(C(=O)Nc5ccc(F)cc5)o4)n3)CC2)cc1 ZINC000098015140 554096213 /nfs/dbraw/zinc/09/62/13/554096213.db2.gz BTYYAVWJYXXKCR-UHFFFAOYSA-N 1 2 533.629 5.397 50 10 KKCALO COc1ccc(CN2CCN(c3cc(Nc4ccc([NH+](C)C)cc4)c4c5c3noc5-c3ccccc3C4=O)CC2)c(OC)c1OC ZINC000101217841 554684998 /nfs/dbraw/zinc/68/49/98/554684998.db2.gz VCHPBIKUKCVCGP-UHFFFAOYSA-N 1 2 619.722 6.197 50 10 KKCALO COc1ccc(C[NH+]2CCN(c3cc(Nc4ccc5c(c4)OCO5)c4c5c3noc5-c3ccccc3C4=O)CC2)c(OC)c1OC ZINC000101217830 554685015 /nfs/dbraw/zinc/68/50/15/554685015.db2.gz IWCXXQZNVPHEOB-UHFFFAOYSA-N 1 2 620.662 5.860 50 10 KKCALO CCOc1ccc(Nc2cc(N3CC[NH+](Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000101217825 554685042 /nfs/dbraw/zinc/68/50/42/554685042.db2.gz JYXDXTPFXRAHAB-UHFFFAOYSA-N 1 2 620.706 6.530 50 10 KKCALO COc1cccc(Nc2cc(N3CC[NH+](Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000101217817 554685046 /nfs/dbraw/zinc/68/50/46/554685046.db2.gz UJMZCSCRKBXEDG-UHFFFAOYSA-N 1 2 606.679 6.139 50 10 KKCALO COc1ccc(C[NH+]2CCN(c3cc(Nc4ccc5c(c4)OCCO5)c4c5c3noc5-c3ccccc3C4=O)CC2)c(OC)c1OC ZINC000150418421 571486384 /nfs/dbraw/zinc/48/63/84/571486384.db2.gz YVMIOJSBOKGHGO-UHFFFAOYSA-N 1 2 634.689 5.902 50 10 KKCALO CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc(C)n(-c5ccc([NH+](C)C)cc5)c4C)c(=O)n32)cc1 ZINC000252674408 572278577 /nfs/dbraw/zinc/27/85/77/572278577.db2.gz SAXHTMKKOASKMS-SSEXGKCCSA-N 1 2 600.810 5.382 50 10 KKCALO CCCC[C@H](CC)CN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000102834593 1071304180 /nfs/dbraw/zinc/30/41/80/1071304180.db2.gz SILHPWRKYMLHFE-OFXNXBLFSA-N 1 2 538.743 5.119 50 10 KKCALO CCOC(=O)c1c(CSc2ccccc2)n(-c2ccccc2)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000001795473 551702631 /nfs/dbraw/zinc/70/26/31/551702631.db2.gz VHAJPYGUYRGEQE-UHFFFAOYSA-N 1 2 539.495 6.629 50 10 biogenic KKCALO CCOC(=O)c1c(CSc2ccccc2)n(-c2ccc(Cl)cc2)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000003670893 552411999 /nfs/dbraw/zinc/41/19/99/552411999.db2.gz MFLYOUKVIZITHP-UHFFFAOYSA-N 1 2 573.940 7.283 50 10 KKCALO COc1cc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc(I)c1O ZINC000006395728 552582274 /nfs/dbraw/zinc/58/22/74/552582274.db2.gz FNDSXTCGEGQPCV-LJQANCHMSA-N 1 2 533.753 5.509 50 10 KKCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019794042 553616879 /nfs/dbraw/zinc/61/68/79/553616879.db2.gz PTQNDXJBEWNYAJ-UHFFFAOYSA-N 1 2 523.555 6.036 50 10 KKCALO CC[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2CC)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000020113033 553695089 /nfs/dbraw/zinc/69/50/89/553695089.db2.gz DYXAVASMACJLPD-GOTSBHOMSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2CC)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000020113033 553695093 /nfs/dbraw/zinc/69/50/93/553695093.db2.gz DYXAVASMACJLPD-GOTSBHOMSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113033 553695097 /nfs/dbraw/zinc/69/50/97/553695097.db2.gz DYXAVASMACJLPD-GOTSBHOMSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113033 553695101 /nfs/dbraw/zinc/69/51/01/553695101.db2.gz DYXAVASMACJLPD-GOTSBHOMSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113031 553695148 /nfs/dbraw/zinc/69/51/48/553695148.db2.gz DYXAVASMACJLPD-PKTZIBPZSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@@H]1CCCC[N@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113031 553695152 /nfs/dbraw/zinc/69/51/52/553695152.db2.gz DYXAVASMACJLPD-PKTZIBPZSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113031 553695155 /nfs/dbraw/zinc/69/51/55/553695155.db2.gz DYXAVASMACJLPD-PKTZIBPZSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO CC[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113031 553695158 /nfs/dbraw/zinc/69/51/58/553695158.db2.gz DYXAVASMACJLPD-PKTZIBPZSA-N 1 2 504.671 6.400 50 10 biogenic KKCALO O=C1c2ccccc2-c2onc3c2c1c(NCc1ccco1)cc3N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033356521 553942365 /nfs/dbraw/zinc/94/23/65/553942365.db2.gz HSIAHWRTGVDPLV-UHFFFAOYSA-N 1 2 534.572 5.295 50 10 KKCALO CCOc1ccc(-n2c(C)c(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2-c2ccccc2)cc1 ZINC000035829040 554079309 /nfs/dbraw/zinc/07/93/09/554079309.db2.gz IQFRDQQZMJWNSO-UHFFFAOYSA-N 1 2 523.633 5.538 50 10 KKCALO CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)o2)[nH+]1 ZINC000098015031 554095159 /nfs/dbraw/zinc/09/51/59/554095159.db2.gz FVNAZQJTPXNSKA-UHFFFAOYSA-N 1 2 557.720 5.532 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)NCc5ccccc5)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000101101309 554638744 /nfs/dbraw/zinc/63/87/44/554638744.db2.gz ILYCPPQJQMRUCH-UHFFFAOYSA-N 1 2 553.732 5.651 50 10 KKCALO CCOC(=O)c1cccc(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000101217568 554684786 /nfs/dbraw/zinc/68/47/86/554684786.db2.gz MVBRJMPRUKAYNR-UHFFFAOYSA-N 1 2 602.647 6.010 50 10 KKCALO O=C1c2ccccc2-c2onc3c2c1c(NC1CCCCC1)cc3N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000101432272 554770599 /nfs/dbraw/zinc/77/05/99/554770599.db2.gz UWKNBJNALSTTBF-UHFFFAOYSA-N 1 2 536.632 5.835 50 10 KKCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)N(C)Cc5ccccc5)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000101951881 554853136 /nfs/dbraw/zinc/85/31/36/554853136.db2.gz XLBNVABTDTUWRQ-UHFFFAOYSA-N 1 2 567.759 5.993 50 10 KKCALO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccc(Cl)cc2)C[N@H+](C)[C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000103019018 555210785 /nfs/dbraw/zinc/21/07/85/555210785.db2.gz TUSBNAZTENHWPG-XDAJTCOGSA-N 1 2 568.095 5.164 50 10 KKCALO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccc(Cl)cc2)C[N@@H+](C)[C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000103019018 555210788 /nfs/dbraw/zinc/21/07/88/555210788.db2.gz TUSBNAZTENHWPG-XDAJTCOGSA-N 1 2 568.095 5.164 50 10 KKCALO COC(=O)c1ccc(Nc2cc(N3CC[NH+](Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000150418435 571486417 /nfs/dbraw/zinc/48/64/17/571486417.db2.gz WNAFWFAPJANEGW-UHFFFAOYSA-N 1 2 634.689 5.917 50 10 KKCALO CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc(C)n(-c5ccc([NH+](C)C)cc5)c4C)c(=O)n32)cc1 ZINC000252674307 572278572 /nfs/dbraw/zinc/27/85/72/572278572.db2.gz SAXHTMKKOASKMS-PMERELPUSA-N 1 2 600.810 5.382 50 10 KKCALO