smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1-c1ccc(F)cc1)[NH+](C)C ZINC000096447662 130081163 /nfs/dbraw/zinc/08/11/63/130081163.db2.gz MYHZTITYPQAVSF-XYLCRUHJSA-N 1 2 479.625 5.002 50 30 JKEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368633 130121976 /nfs/dbraw/zinc/12/19/76/130121976.db2.gz ZSTWTLZVWMVKNI-CJJGVWJISA-N 1 2 487.600 5.306 50 30 JKEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368633 130121979 /nfs/dbraw/zinc/12/19/79/130121979.db2.gz ZSTWTLZVWMVKNI-CJJGVWJISA-N 1 2 487.600 5.306 50 30 JKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770848 130295457 /nfs/dbraw/zinc/29/54/57/130295457.db2.gz PRYFFHBBNMFPEQ-HUPAGYGUSA-N 1 2 499.611 5.016 50 30 JKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770848 130295459 /nfs/dbraw/zinc/29/54/59/130295459.db2.gz PRYFFHBBNMFPEQ-HUPAGYGUSA-N 1 2 499.611 5.016 50 30 JKEALO C=C(C)CN(CC)C(=O)COc1ccc(-c2csc3ccccc23)cc1C[NH+]1CCOCC1 ZINC000014967335 518593458 /nfs/dbraw/zinc/59/34/58/518593458.db2.gz YGTAVQNCKUDVBX-UHFFFAOYSA-N 1 2 464.631 5.204 50 30 JKEALO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304072 518725725 /nfs/dbraw/zinc/72/57/25/518725725.db2.gz PTROSQNDHBFVFH-QHCPKHFHSA-N 1 2 493.554 6.174 50 30 JKEALO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304072 518725728 /nfs/dbraw/zinc/72/57/28/518725728.db2.gz PTROSQNDHBFVFH-QHCPKHFHSA-N 1 2 493.554 6.174 50 30 JKEALO C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000020478014 519120250 /nfs/dbraw/zinc/12/02/50/519120250.db2.gz RORUYLKTGHGTEL-UHFFFAOYSA-N 1 2 490.438 6.025 50 30 JKEALO C=CCn1c(=O)c2ccccc2nc1Sc1nc(C[NH+]2CCCCC2)nc2sc3c(c21)CCC3 ZINC000003302960 519160372 /nfs/dbraw/zinc/16/03/72/519160372.db2.gz FVBNVPCKHMCURH-UHFFFAOYSA-N 1 2 489.670 5.213 50 30 JKEALO C=CCn1c(C[N@@H+](C)Cc2ccc(OC)c3ccccc23)nnc1SCc1cccc(F)c1 ZINC000011881314 519179212 /nfs/dbraw/zinc/17/92/12/519179212.db2.gz UTQFRTJQBVIUOS-UHFFFAOYSA-N 1 2 462.594 5.689 50 30 JKEALO C=CCn1c(C[N@H+](C)Cc2ccc(OC)c3ccccc23)nnc1SCc1cccc(F)c1 ZINC000011881314 519179215 /nfs/dbraw/zinc/17/92/15/519179215.db2.gz UTQFRTJQBVIUOS-UHFFFAOYSA-N 1 2 462.594 5.689 50 30 JKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2)CC(C)C ZINC000020649692 519717751 /nfs/dbraw/zinc/71/77/51/519717751.db2.gz HCEREIKMJIYRNY-NTFVMDSBSA-N 1 2 455.598 6.789 50 30 JKEALO CC(C)c1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000012401722 519834352 /nfs/dbraw/zinc/83/43/52/519834352.db2.gz RXCFXAQOYBELKZ-YCNYHXFESA-N 1 2 451.614 6.190 50 30 JKEALO CCCC[N@H+](C)Cc1c2c(c(C)cc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647738 520417304 /nfs/dbraw/zinc/41/73/04/520417304.db2.gz VRUUNMIPXBSLSV-MTJSOVHGSA-N 1 2 470.363 6.057 50 30 JKEALO CCCC[N@@H+](C)Cc1c2c(c(C)cc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647738 520417310 /nfs/dbraw/zinc/41/73/10/520417310.db2.gz VRUUNMIPXBSLSV-MTJSOVHGSA-N 1 2 470.363 6.057 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020647974 520496391 /nfs/dbraw/zinc/49/63/91/520496391.db2.gz PDKUJSCTWHKGKM-QRVIBDJDSA-N 1 2 471.981 5.931 50 30 JKEALO CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(I)cc2)Nc2[nH+]c3ccccc3n21 ZINC000016606895 520828971 /nfs/dbraw/zinc/82/89/71/520828971.db2.gz QOGYYVVNFJGFBN-QFIPXVFZSA-N 1 2 491.332 5.922 50 30 JKEALO CCCCOc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000012410704 520857394 /nfs/dbraw/zinc/85/73/94/520857394.db2.gz YNQMJZYTLWBMQX-GCUVURNUSA-N 1 2 481.640 6.245 50 30 JKEALO CCOc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000016691462 520861468 /nfs/dbraw/zinc/86/14/68/520861468.db2.gz UJBURFHQHWEFAH-SJCQXOIGSA-N 1 2 453.586 5.465 50 30 JKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733417 520876695 /nfs/dbraw/zinc/87/66/95/520876695.db2.gz SSXMLGOWFQWQOC-DEOSSOPVSA-N 1 2 493.991 5.166 50 30 JKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733417 520876702 /nfs/dbraw/zinc/87/67/02/520876702.db2.gz SSXMLGOWFQWQOC-DEOSSOPVSA-N 1 2 493.991 5.166 50 30 JKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)ccc1OC)O2 ZINC000020650365 521648311 /nfs/dbraw/zinc/64/83/11/521648311.db2.gz AURRILAWNUAQGA-BKUYFWCQSA-N 1 2 460.368 5.402 50 30 JKEALO COC(=O)c1ccc(COc2ccccc2C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)cc1 ZINC000033460203 522046049 /nfs/dbraw/zinc/04/60/49/522046049.db2.gz SQGNDBKZNCFDNK-SSZFMOIBSA-N 1 2 486.593 5.662 50 30 JKEALO CCc1cccc(NC(=NC(=O)c2ccc(C)cc2)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729076 524071164 /nfs/dbraw/zinc/07/11/64/524071164.db2.gz AGCCPIYFOSKXDE-UHFFFAOYSA-N 1 2 458.581 5.123 50 30 JKEALO Cc1cccc(NC(NC(=O)c2ccccc2Br)=[NH+]CCc2c[nH]c3ccccc23)c1 ZINC000015728911 524154940 /nfs/dbraw/zinc/15/49/40/524154940.db2.gz UOAWCYGWISDGJC-UHFFFAOYSA-N 1 2 475.390 5.489 50 30 JKEALO Cc1cccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729063 524159605 /nfs/dbraw/zinc/15/96/05/524159605.db2.gz KGRVYCOCXYAIRI-UHFFFAOYSA-N 1 2 458.581 5.177 50 30 JKEALO COc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(Cl)c3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000012420821 524391951 /nfs/dbraw/zinc/39/19/51/524391951.db2.gz CYTTXOAHBPKNDU-HSZRJFAPSA-N 1 2 494.016 5.234 50 30 JKEALO C[C@H]1Nc2[nH+]c3ccccc3n2C(c2ccc(N(C)c3ccccc3)cc2)=C1C(=O)c1ccccc1 ZINC000020569237 525012173 /nfs/dbraw/zinc/01/21/73/525012173.db2.gz BGDZNPPISSLUKI-OAQYLSRUSA-N 1 2 470.576 6.761 50 30 JKEALO Cc1cc(O)c(C[N@H+]2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647756 525314039 /nfs/dbraw/zinc/31/40/39/525314039.db2.gz BKFDPBDYWISQBE-QZDMBBGESA-N 1 2 482.374 6.200 50 30 JKEALO Cc1cc(O)c(C[N@@H+]2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647756 525314049 /nfs/dbraw/zinc/31/40/49/525314049.db2.gz BKFDPBDYWISQBE-QZDMBBGESA-N 1 2 482.374 6.200 50 30 JKEALO Cc1cc(O)c(C[N@H+]2CCC[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020650655 525315405 /nfs/dbraw/zinc/31/54/05/525315405.db2.gz OBTKYTYNXPLKMO-KENWVSPPSA-N 1 2 482.374 6.057 50 30 JKEALO Cc1cc(O)c(C[N@@H+]2CCC[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020650655 525315414 /nfs/dbraw/zinc/31/54/14/525315414.db2.gz OBTKYTYNXPLKMO-KENWVSPPSA-N 1 2 482.374 6.057 50 30 JKEALO Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[NH+]2CCCCC2)cc1 ZINC000009482695 525790976 /nfs/dbraw/zinc/79/09/76/525790976.db2.gz RRBWBLANMQIMJM-MUUNZHRXSA-N 1 2 457.618 5.624 50 30 JKEALO Oc1c(Cl)cc(Cl)cc1/C=N\c1cccc(C2=[NH+]N(c3ccccc3)[C@@H](c3ccccc3)C2)c1 ZINC000015773883 526323756 /nfs/dbraw/zinc/32/37/56/526323756.db2.gz BXYXBBQGHBLBFG-IGGWZVJDSA-N 1 2 486.402 7.805 50 30 JKEALO c1cc(/[NH+]=C2\C=CC3=N[C@@]45CCCC[C@@H]4CC4=C(CCCC4)N5C3=C2)cc2c1SC1=NCCN21 ZINC000016034442 526417684 /nfs/dbraw/zinc/41/76/84/526417684.db2.gz YEKQMOWNYIAEQQ-IMQCHXGOSA-N 1 2 467.642 6.369 50 30 JKEALO N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)c(Cl)c2)nc1SCC[NH+]1CCOCC1 ZINC000020406608 526516670 /nfs/dbraw/zinc/51/66/70/526516670.db2.gz SWAFLVAVWKJLND-UHFFFAOYSA-N 1 2 462.324 5.370 50 30 JKEALO O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000033247104 526949118 /nfs/dbraw/zinc/94/91/18/526949118.db2.gz LNGYFKIKXQOWOG-FSRJSHLRSA-N 1 2 493.529 5.965 50 30 JKEALO O=C(C[NH+]1CCCCC1)Nc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)s1 ZINC000019792528 527081653 /nfs/dbraw/zinc/08/16/53/527081653.db2.gz KJSUZRKNTFPGJG-UHFFFAOYSA-N 1 2 497.671 5.534 50 30 JKEALO O=C(C=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000033397411 527656129 /nfs/dbraw/zinc/65/61/29/527656129.db2.gz KOVCFVXVXIMGIL-OQFOIZHKSA-N 1 2 477.571 5.146 50 30 JKEALO CCCCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000001832037 553993264 /nfs/dbraw/zinc/99/32/64/553993264.db2.gz ULBKXHNNTVZGIC-UHFFFAOYSA-N 1 2 458.444 7.257 50 30 JKEALO Cc1ccccc1[C@H]1c2ccccc2OC(c2ccccc2)=C1/C=[NH+]/CCc1c[nH]c2ccccc12 ZINC000002299523 554139003 /nfs/dbraw/zinc/13/90/03/554139003.db2.gz AAPNGUKUNQHYMO-UDRUIPQISA-N 1 2 468.600 7.725 50 30 JKEALO CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(Cl)c3)=[NH+]C)C2=O)cc1 ZINC000008396454 554571256 /nfs/dbraw/zinc/57/12/56/554571256.db2.gz SGWGVPFDBKGZAK-OAQYLSRUSA-N 1 2 474.026 5.571 50 30 JKEALO CC(C)(C)c1cc(/C(=[NH+]\c2ccccc2)N(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O ZINC000008397456 554572490 /nfs/dbraw/zinc/57/24/90/554572490.db2.gz WSNMLMHBVNRRCB-WUVHBKSUSA-N 1 2 476.664 8.904 50 30 JKEALO CCCCCCCN=C(Nc1ccc(C)cc1)C(Nc1ccc(C)cc1)=[NH+]CCCCCCC ZINC000008399448 554574528 /nfs/dbraw/zinc/57/45/28/554574528.db2.gz JNEWNVKVCKNVML-UHFFFAOYSA-N 1 2 462.726 8.184 50 30 JKEALO CCCCCCCCOc1ccccc1-c1nc2c(c3[nH+]c4ccccc4n31)Cc1ccccc1O2 ZINC000008426144 554581119 /nfs/dbraw/zinc/58/11/19/554581119.db2.gz UBCYINGTSILZDM-UHFFFAOYSA-N 1 2 477.608 7.985 50 30 JKEALO CC[NH+]=C(Nc1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000008430132 554583194 /nfs/dbraw/zinc/58/31/94/554583194.db2.gz DNNXPKMMPDAJBR-KRWDZBQOSA-N 1 2 480.815 5.073 50 30 JKEALO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2/[NH+]=C/c1cc(Br)ccc1O ZINC000008789144 554681478 /nfs/dbraw/zinc/68/14/78/554681478.db2.gz HRXCHYCHNSDAKH-STKMCZRVSA-N 1 2 458.484 7.375 50 30 biogenic JKEALO C[NH+]=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008854696 554750034 /nfs/dbraw/zinc/75/00/34/554750034.db2.gz QJAZBPWKQJYDGG-OAHLLOKOSA-N 1 2 476.307 5.284 50 30 JKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccco3)cc2)c1 ZINC000009464100 555235371 /nfs/dbraw/zinc/23/53/71/555235371.db2.gz LSBDIZHXRNNJGW-SANMLTNESA-N 1 2 497.551 5.032 50 30 JKEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000009644242 555357084 /nfs/dbraw/zinc/35/70/84/555357084.db2.gz OQJPRBQLPXNDJU-NRFANRHFSA-N 1 2 459.575 5.003 50 30 JKEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000009644242 555357088 /nfs/dbraw/zinc/35/70/88/555357088.db2.gz OQJPRBQLPXNDJU-NRFANRHFSA-N 1 2 459.575 5.003 50 30 JKEALO O=C1c2ccc(O)c(C[NH+]3CCCCCC3)c2O/C1=C\c1cc2cc(Br)ccc2o1 ZINC000009575758 555371957 /nfs/dbraw/zinc/37/19/57/555371957.db2.gz HXIQKJNOMGJPSZ-XKZIYDEJSA-N 1 2 468.347 5.893 50 30 JKEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000013681772 555575008 /nfs/dbraw/zinc/57/50/08/555575008.db2.gz QFVXMVUGSDWAHF-KENWVSPPSA-N 1 2 468.347 5.749 50 30 JKEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000013681772 555575012 /nfs/dbraw/zinc/57/50/12/555575012.db2.gz QFVXMVUGSDWAHF-KENWVSPPSA-N 1 2 468.347 5.749 50 30 JKEALO CSc1nc2sc3c(c2c(N=NCc2ccc(F)cc2)n1)CC[N@H+](Cc1ccccc1)C3 ZINC000013739403 555606760 /nfs/dbraw/zinc/60/67/60/555606760.db2.gz GYOCXPDAQWONHO-LGJNPRDNSA-N 1 2 463.607 5.557 50 30 JKEALO CSc1nc2sc3c(c2c(N=NCc2ccc(F)cc2)n1)CC[N@@H+](Cc1ccccc1)C3 ZINC000013739403 555606763 /nfs/dbraw/zinc/60/67/63/555606763.db2.gz GYOCXPDAQWONHO-LGJNPRDNSA-N 1 2 463.607 5.557 50 30 JKEALO N#Cc1ccc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 ZINC000012136674 555913752 /nfs/dbraw/zinc/91/37/52/555913752.db2.gz CXUVFIRLXBQCAG-UHFFFAOYSA-N 1 2 457.525 5.436 50 30 JKEALO CC[C@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023431333 556055853 /nfs/dbraw/zinc/05/58/53/556055853.db2.gz IRSFRLSDZPUGMW-KYJUHHDHSA-N 1 2 497.639 5.163 50 30 JKEALO CC[C@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023431324 556055968 /nfs/dbraw/zinc/05/59/68/556055968.db2.gz IRSFRLSDZPUGMW-XZWHSSHBSA-N 1 2 497.639 5.163 50 30 JKEALO O=C(Nc1cccc(N=CC2=CC(=[NH+]Nc3ccccc3Cl)C=CC2=O)c1)c1ccccc1Cl ZINC000027472177 556279805 /nfs/dbraw/zinc/27/98/05/556279805.db2.gz IYDACJQRHGNLNO-ALOWENIPSA-N 1 2 489.362 8.117 50 30 JKEALO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=Nc1ccc(O)c(-c2nc3ccccc3s2)c1 ZINC000027475248 556280140 /nfs/dbraw/zinc/28/01/40/556280140.db2.gz VOLGEQJJVQYMAL-PDUDLSLDSA-N 1 2 484.968 8.194 50 30 JKEALO COc1ccc(N2C(=O)C[C@@H](SC(Nc3ccccc3)=[NH+]Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000018126809 556291494 /nfs/dbraw/zinc/29/14/94/556291494.db2.gz YXDPJJAKDSONOT-JOCHJYFZSA-N 1 2 479.989 5.191 50 30 JKEALO O=C1C[C@H](SC(Nc2cccc(Cl)c2)=[NH+]CCc2ccccc2)C(=O)N1c1ccc(F)cc1 ZINC000018156066 556295474 /nfs/dbraw/zinc/29/54/74/556295474.db2.gz XITIBDZYLSWZEI-QFIPXVFZSA-N 1 2 481.980 5.364 50 30 JKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)c2cc(OC)ccc21 ZINC000028182816 556317058 /nfs/dbraw/zinc/31/70/58/556317058.db2.gz OAIYMNINIDQUMT-PPDIBHTLSA-N 1 2 476.617 6.106 50 30 JKEALO CCCc1cc(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)n2c3ccccc3nc2c1C#N ZINC000019807869 556379426 /nfs/dbraw/zinc/37/94/26/556379426.db2.gz LTCUJQRYJXLRRM-UHFFFAOYSA-N 1 2 478.427 5.941 50 30 JKEALO CCCc1cc(N2CC[NH+](Cc3cc(Cl)ccc3OC)CC2)n2c3ccccc3nc2c1C#N ZINC000019809226 556380306 /nfs/dbraw/zinc/38/03/06/556380306.db2.gz HDXAKORZPARTDS-UHFFFAOYSA-N 1 2 474.008 5.296 50 30 JKEALO CCC[NH+](CCC)Cc1c2c(c(C)cc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000032501343 556437087 /nfs/dbraw/zinc/43/70/87/556437087.db2.gz IOCUQFODUWHCSS-XKZIYDEJSA-N 1 2 484.390 6.448 50 30 JKEALO CCOC(=O)c1c(NC(=[NH+]c2cccc3ccccc32)c2ccccc2)sc2c1CCCC2 ZINC000008445930 569590665 /nfs/dbraw/zinc/59/06/65/569590665.db2.gz WOZZNVJRRHWVSO-UHFFFAOYSA-N 1 2 454.595 7.147 50 30 JKEALO CC(C)(C)Nc1c(-c2cccc(F)c2)nc2sc(N3CC[NH+](Cc4ccc(C#N)cc4)CC3)nn21 ZINC000064746782 569625808 /nfs/dbraw/zinc/62/58/08/569625808.db2.gz DXTIZTLFPWTBEQ-UHFFFAOYSA-N 1 2 489.624 5.001 50 30 JKEALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000034915618 569671890 /nfs/dbraw/zinc/67/18/90/569671890.db2.gz BQKLPEICTRZQPJ-MHZLTWQESA-N 1 2 489.019 5.628 50 30 JKEALO FC(F)(F)c1cccc(N2C(=S)C3(CCCCC3)[C@H]([NH+]3CCOCC3)/C2=N\C2CCCCC2)c1 ZINC000071405906 569697179 /nfs/dbraw/zinc/69/71/79/569697179.db2.gz MSLMDPGBPIDJJL-CUKBVIGYSA-N 1 2 493.639 6.235 50 30 JKEALO FC(F)(F)c1cccc(N2C(=S)C3(CCCCC3)[C@@H]([NH+]3CCOCC3)/C2=N\C2CCCCC2)c1 ZINC000071405905 569697210 /nfs/dbraw/zinc/69/72/10/569697210.db2.gz MSLMDPGBPIDJJL-FILRDALWSA-N 1 2 493.639 6.235 50 30 JKEALO CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000097954002 569747572 /nfs/dbraw/zinc/74/75/72/569747572.db2.gz RZIDOUNDDIJKBL-OSBDDZKNSA-N 1 2 497.643 5.543 50 30 JKEALO CCCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000098021578 569749691 /nfs/dbraw/zinc/74/96/91/569749691.db2.gz HDQUCDGCGKLJOX-UHFFFAOYSA-N 1 2 490.614 6.102 50 30 JKEALO CCCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2Cl)CC1 ZINC000098021480 569749712 /nfs/dbraw/zinc/74/97/12/569749712.db2.gz AFPSCSQOTZKDBF-UHFFFAOYSA-N 1 2 457.062 5.737 50 30 JKEALO COc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(Cl)c3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000100079774 569752537 /nfs/dbraw/zinc/75/25/37/569752537.db2.gz CYTTXOAHBPKNDU-QHCPKHFHSA-N 1 2 494.016 5.234 50 30 JKEALO CCCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccccc3)C2=O)cc1 ZINC000100081682 569752664 /nfs/dbraw/zinc/75/26/64/569752664.db2.gz GKTJSEOEJFHZDA-DEOSSOPVSA-N 1 2 491.588 5.457 50 30 JKEALO Cc1ccc(Cl)cc1/N=C1/c2ccccc2N(C[NH+]2CCC(Cc3ccccc3)CC2)C1=O ZINC000100103145 569753002 /nfs/dbraw/zinc/75/30/02/569753002.db2.gz HGOXUXHBGJQPOI-IKPAITLHSA-N 1 2 458.005 6.028 50 30 JKEALO Brc1cccc(/C=N/CCCCCC/[NH+]=C/c2cccc(Br)c2)c1 ZINC000100496713 569762447 /nfs/dbraw/zinc/76/24/47/569762447.db2.gz OYGMBTLDXZXEAN-DFEHQXHXSA-N 1 2 450.218 6.310 50 30 JKEALO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316444 569763040 /nfs/dbraw/zinc/76/30/40/569763040.db2.gz PLKXJZWEOIBPQB-DEOSSOPVSA-N 1 2 487.600 5.386 50 30 JKEALO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316444 569763041 /nfs/dbraw/zinc/76/30/41/569763041.db2.gz PLKXJZWEOIBPQB-DEOSSOPVSA-N 1 2 487.600 5.386 50 30 JKEALO CCCCCCCCCCCCCCCC[N@H+](CCNS(C)(=O)=O)c1cc(C)c(N)c(C)c1 ZINC000100815538 569770682 /nfs/dbraw/zinc/77/06/82/569770682.db2.gz XXCVIHQIUOANGS-UHFFFAOYSA-N 1 2 481.791 6.723 50 30 JKEALO CCCCCCCCCCCCCCCC[N@@H+](CCNS(C)(=O)=O)c1cc(C)c(N)c(C)c1 ZINC000100815538 569770684 /nfs/dbraw/zinc/77/06/84/569770684.db2.gz XXCVIHQIUOANGS-UHFFFAOYSA-N 1 2 481.791 6.723 50 30 JKEALO Cc1cc(Br)cc(C)c1/N=C1/c2ccccc2N(C[N@@H+]2CCc3ccccc3C2)C1=O ZINC000039381164 569809570 /nfs/dbraw/zinc/80/95/70/569809570.db2.gz JMTLFEMYECMOTJ-FVDSYPCUSA-N 1 2 474.402 5.549 50 30 JKEALO Cc1cc(Br)cc(C)c1/N=C1/c2ccccc2N(C[N@H+]2CCc3ccccc3C2)C1=O ZINC000039381164 569809571 /nfs/dbraw/zinc/80/95/71/569809571.db2.gz JMTLFEMYECMOTJ-FVDSYPCUSA-N 1 2 474.402 5.549 50 30 JKEALO CCCCCCCC(=O)N1CC[NH+](CCN(Cc2ccc(F)cc2)C(=O)c2cccs2)CC1 ZINC000102992253 569830779 /nfs/dbraw/zinc/83/07/79/569830779.db2.gz OBBXNCANWQUYJB-UHFFFAOYSA-N 1 2 473.658 5.034 50 30 JKEALO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccc4c(c3)OCO4)=[NH+]CC)C2=O)cc1 ZINC000103026475 569831993 /nfs/dbraw/zinc/83/19/93/569831993.db2.gz VEVLVIZKKNSZEO-QHCPKHFHSA-N 1 2 497.617 5.037 50 30 JKEALO CC[C@@H](C)c1ccc(NC(NC(=O)c2cccc(Br)c2)=[NH+]Cc2ccncc2)cc1 ZINC000045940419 569840471 /nfs/dbraw/zinc/84/04/71/569840471.db2.gz PIBAROFRTSWHDM-QGZVFWFLSA-N 1 2 465.395 5.565 50 30 JKEALO CC[C@H](C)c1ccc(NC(NC(=O)c2cccc(Br)c2)=[NH+]Cc2ccncc2)cc1 ZINC000045940421 569840489 /nfs/dbraw/zinc/84/04/89/569840489.db2.gz PIBAROFRTSWHDM-KRWDZBQOSA-N 1 2 465.395 5.565 50 30 JKEALO CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049625218 569849769 /nfs/dbraw/zinc/84/97/69/569849769.db2.gz WIFVTNOYEPQATM-QDEBQFNMSA-N 1 2 483.616 5.153 50 30 JKEALO CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049625219 569849773 /nfs/dbraw/zinc/84/97/73/569849773.db2.gz WIFVTNOYEPQATM-RFAWQRTRSA-N 1 2 483.616 5.153 50 30 JKEALO CCCCc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000105478900 569853074 /nfs/dbraw/zinc/85/30/74/569853074.db2.gz VRYRUFSCDCAEQB-GCUVURNUSA-N 1 2 465.641 6.409 50 30 JKEALO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2/[NH+]=C/c1cc(Br)ccc1O ZINC000118918977 569863570 /nfs/dbraw/zinc/86/35/70/569863570.db2.gz HRXCHYCHNSDAKH-PWIXZNFVSA-N 1 2 458.484 7.375 50 30 biogenic JKEALO CSc1ccccc1/N=C1/c2ccccc2N(C[NH+]2CCC(Cc3ccccc3)CC2)C1=O ZINC000140485260 569867433 /nfs/dbraw/zinc/86/74/33/569867433.db2.gz RJMIDEHTWQLHQD-OHYPFYFLSA-N 1 2 455.627 5.788 50 30 JKEALO CC(=[NH+]Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000222220984 569883877 /nfs/dbraw/zinc/88/38/77/569883877.db2.gz MHZMNJZWAJXWCN-SOUSUCNVSA-N 1 2 469.501 6.166 50 30 JKEALO COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C(=O)N2C)cc1 ZINC000252597553 570084650 /nfs/dbraw/zinc/08/46/50/570084650.db2.gz CSOQHJDFKDKUQQ-CLHPWSKPSA-N 1 2 488.613 5.181 50 30 JKEALO Cc1c(Cl)cc([C@H](C)ON=C(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1Cl ZINC000252624337 570088025 /nfs/dbraw/zinc/08/80/25/570088025.db2.gz PLVUHXUKAPBOHS-ZDUSSCGKSA-N 1 2 457.188 6.987 50 30 JKEALO CN(C)c1ccc(C=[NH+]Nc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C(C)(C)C)C4)cc1 ZINC000252643831 570090696 /nfs/dbraw/zinc/09/06/96/570090696.db2.gz ZXMKACKUCWUVQA-HXUWFJFHSA-N 1 2 499.684 6.110 50 30 JKEALO Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(c3cccc[nH+]3)CC2)c1Cc1ccc(Cl)cc1 ZINC000001805964 194143829 /nfs/dbraw/zinc/14/38/29/194143829.db2.gz BUNNEGYBNWJMGB-UHFFFAOYSA-N 1 2 493.014 5.633 50 30 JKEALO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304400 518718664 /nfs/dbraw/zinc/71/86/64/518718664.db2.gz CWUCSYXPWIZWEE-XMMPIXPASA-N 1 2 487.600 5.904 50 30 JKEALO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304400 518718666 /nfs/dbraw/zinc/71/86/66/518718666.db2.gz CWUCSYXPWIZWEE-XMMPIXPASA-N 1 2 487.600 5.904 50 30 JKEALO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304403 518726385 /nfs/dbraw/zinc/72/63/85/518726385.db2.gz CWUCSYXPWIZWEE-DEOSSOPVSA-N 1 2 487.600 5.904 50 30 JKEALO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304403 518726391 /nfs/dbraw/zinc/72/63/91/518726391.db2.gz CWUCSYXPWIZWEE-DEOSSOPVSA-N 1 2 487.600 5.904 50 30 JKEALO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303680 518726523 /nfs/dbraw/zinc/72/65/23/518726523.db2.gz DFUYFHYXQNFWMU-DEOSSOPVSA-N 1 2 492.019 6.549 50 30 JKEALO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303680 518726527 /nfs/dbraw/zinc/72/65/27/518726527.db2.gz DFUYFHYXQNFWMU-DEOSSOPVSA-N 1 2 492.019 6.549 50 30 JKEALO C=CCOc1cccc2c1cc(C(=O)N1CC[NH+](C/C=C/c3ccccc3)CC1)n2C/C=C\C ZINC000035927727 519064235 /nfs/dbraw/zinc/06/42/35/519064235.db2.gz NPKKEDKFASSASE-MLJFPUFMSA-N 1 2 455.602 5.253 50 30 JKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2)CC(C)C ZINC000020649213 519717661 /nfs/dbraw/zinc/71/76/61/519717661.db2.gz XCUZZKZHOCZPQU-AQHIEDMUSA-N 1 2 471.981 5.642 50 30 JKEALO CC1(C)C(=O)N(c2ccc(Cl)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1[NH+]1CCSCC1 ZINC000021152173 520240356 /nfs/dbraw/zinc/24/03/56/520240356.db2.gz PYUWRHNRDWQARS-GTKGRHSTSA-N 1 2 472.098 5.498 50 30 JKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009333999 520328441 /nfs/dbraw/zinc/32/84/41/520328441.db2.gz ZHHRMNCBXUAIIO-AREMUKBSSA-N 1 2 487.600 5.464 50 30 JKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009333999 520328448 /nfs/dbraw/zinc/32/84/48/520328448.db2.gz ZHHRMNCBXUAIIO-AREMUKBSSA-N 1 2 487.600 5.464 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2 ZINC000020647034 520495765 /nfs/dbraw/zinc/49/57/65/520495765.db2.gz DUCJRBCAYHGVEM-HMAPJEAMSA-N 1 2 469.578 5.436 50 30 JKEALO CCOc1ccc(C(=O)N/C(NCCc2c[nH]c3ccccc23)=[NH+]/c2ccc(C)cc2C)cc1OCC ZINC000015728920 520893955 /nfs/dbraw/zinc/89/39/55/520893955.db2.gz KJTDTULFOCCIRW-UHFFFAOYSA-N 1 2 498.627 5.832 50 30 JKEALO COc1c(Br)csc1C(=O)ONC(=[NH2+])c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008618116 521776354 /nfs/dbraw/zinc/77/63/54/521776354.db2.gz OADFZEVFKPAULQ-UHFFFAOYSA-N 1 2 491.207 5.034 50 30 JKEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[NH+](CC(C)C)CC(C)C)C1=O ZINC000020648422 522816853 /nfs/dbraw/zinc/81/68/53/522816853.db2.gz LNSOOXPZUHBNPH-GATIEOLUSA-N 1 2 469.578 5.148 50 30 JKEALO COc1ccc(NC(NC(=O)c2cccc(Br)c2)=[NH+]CCc2c[nH]c3ccccc23)cc1 ZINC000015728921 523463093 /nfs/dbraw/zinc/46/30/93/523463093.db2.gz GKBYWYGKESLJSF-UHFFFAOYSA-N 1 2 491.389 5.189 50 30 JKEALO CCc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729031 524071104 /nfs/dbraw/zinc/07/11/04/524071104.db2.gz ICVRXBXEELLUKP-UHFFFAOYSA-N 1 2 478.999 5.468 50 30 JKEALO Cc1ccc2oc(-c3cccc(/[NH+]=C/C=C/c4ccc(Br)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000001955203 524085988 /nfs/dbraw/zinc/08/59/88/524085988.db2.gz OXGCBMWRHWUEEE-UMKNWRDPSA-N 1 2 462.303 6.890 50 30 JKEALO Cc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729030 524529624 /nfs/dbraw/zinc/52/96/24/524529624.db2.gz FEMDSWVQOIRKDX-UHFFFAOYSA-N 1 2 464.972 5.214 50 30 JKEALO Cc1ccc(N2C(=O)C3(CCCCC3)[C@H]([NH+]3CCOCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033435847 524917986 /nfs/dbraw/zinc/91/79/86/524917986.db2.gz BMGGHFQDJMAFJW-USETWSQJSA-N 1 2 475.677 5.360 50 30 JKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009359899 524978419 /nfs/dbraw/zinc/97/84/19/524978419.db2.gz RQIXNEJKCOSJME-AFMDSPMNSA-N 1 2 499.611 5.173 50 30 JKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009359899 524978429 /nfs/dbraw/zinc/97/84/29/524978429.db2.gz RQIXNEJKCOSJME-AFMDSPMNSA-N 1 2 499.611 5.173 50 30 JKEALO C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000020624884 525211514 /nfs/dbraw/zinc/21/15/14/525211514.db2.gz WXVVYZNDIKTCAH-OKYMGASGSA-N 1 2 482.374 5.995 50 30 JKEALO Cc1cc(O)c(C[N@H+]2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647753 525315018 /nfs/dbraw/zinc/31/50/18/525315018.db2.gz BKFDPBDYWISQBE-SRMCNWIXSA-N 1 2 482.374 6.200 50 30 JKEALO Cc1cc(O)c(C[N@@H+]2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647753 525315026 /nfs/dbraw/zinc/31/50/26/525315026.db2.gz BKFDPBDYWISQBE-SRMCNWIXSA-N 1 2 482.374 6.200 50 30 JKEALO Cc1cc(O)c(C[NH+]2C[C@H](C)C[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020648197 525320989 /nfs/dbraw/zinc/32/09/89/525320989.db2.gz CTESZPLXFKTHCM-OKYMGASGSA-N 1 2 496.401 6.303 50 30 JKEALO Cc1ccc(-n2c(N/[NH+]=C/c3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 ZINC000009144772 525894909 /nfs/dbraw/zinc/89/49/09/525894909.db2.gz CKTMMZCKBJOKRF-RWPZCVJISA-N 1 2 487.629 5.119 50 30 JKEALO Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[NH+]2CCCCC2)cc1 ZINC000009482697 525984238 /nfs/dbraw/zinc/98/42/38/525984238.db2.gz RRBWBLANMQIMJM-NDEPHWFRSA-N 1 2 457.618 5.624 50 30 JKEALO Cc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015729078 526014954 /nfs/dbraw/zinc/01/49/54/526014954.db2.gz GBOSSTMJHZCTJA-UHFFFAOYSA-N 1 2 458.581 5.177 50 30 JKEALO N#Cc1c2c(sc1/N=C\c1cc(Br)cc(Cl)c1O)C[N@H+](Cc1ccccc1)CC2 ZINC000009934865 526532376 /nfs/dbraw/zinc/53/23/76/526532376.db2.gz OIGFFOYZOJXOEF-RAWMCFOBSA-N 1 2 486.822 6.050 50 30 JKEALO N#Cc1c2c(sc1/N=C\c1cc(Br)cc(Cl)c1O)C[N@@H+](Cc1ccccc1)CC2 ZINC000009934865 526532381 /nfs/dbraw/zinc/53/23/81/526532381.db2.gz OIGFFOYZOJXOEF-RAWMCFOBSA-N 1 2 486.822 6.050 50 30 JKEALO O=[N+]([O-])c1cccc(/C=N/CCC23CC4CC(C2)CC(CC/[NH+]=C/c2cccc([N+](=O)[O-])c2)(C4)C3)c1 ZINC000015906657 527384826 /nfs/dbraw/zinc/38/48/26/527384826.db2.gz MWBKFUITGPAUQJ-ZZASANORSA-N 1 2 488.588 6.408 50 30 JKEALO O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000009127194 527605202 /nfs/dbraw/zinc/60/52/02/527605202.db2.gz HIXGEPRSBWFXHX-PKNBQFBNSA-N 1 2 457.382 7.054 50 30 JKEALO O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=[NH+]/CCc2ccccc2)cc1[N+](=O)[O-] ZINC000003085242 527606165 /nfs/dbraw/zinc/60/61/65/527606165.db2.gz IDZZIBJQROWOLT-WSPOYTSVSA-N 1 2 479.330 5.638 50 30 JKEALO CC[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000102437133 535422452 /nfs/dbraw/zinc/42/24/52/535422452.db2.gz UMDMLFCOLXJBRB-MRXNPFEDSA-N 1 2 455.889 5.021 50 30 JKEALO Clc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4ccc(Br)cc4)ccc3o2)c(Cl)c1 ZINC000001882838 554000426 /nfs/dbraw/zinc/00/04/26/554000426.db2.gz VHZXKQXLRZOQSS-ZOMGDLOTSA-N 1 2 472.169 7.980 50 30 JKEALO CCOC(=O)c1c(NC(C)=O)sc2c1CCC(/C=[NH+]/C(C)(C)C)=C2Sc1ccccc1 ZINC000001958539 554008009 /nfs/dbraw/zinc/00/80/09/554008009.db2.gz KBLVOXBCTSVJFZ-AFUMVMLFSA-N 1 2 456.633 6.202 50 30 JKEALO Cc1ccccc1[C@@H]1c2ccccc2OC(c2cccs2)=C1/C=[NH+]/CCc1c[nH]c2ccccc12 ZINC000002054387 554012811 /nfs/dbraw/zinc/01/28/11/554012811.db2.gz HBCGQNRULNLIGK-VMCVTNGESA-N 1 2 474.629 7.787 50 30 JKEALO CCC[NH+](CCC)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 ZINC000002059231 554016090 /nfs/dbraw/zinc/01/60/90/554016090.db2.gz FMJXMNMBDMIYGE-SSEXGKCCSA-N 1 2 452.642 7.776 50 30 JKEALO C(=[NH+]/CCc1c[nH]c2ccccc12)\C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 ZINC000002157367 554073208 /nfs/dbraw/zinc/07/32/08/554073208.db2.gz KXKOOWPJWCREGF-IWPYUPGXSA-N 1 2 454.573 7.417 50 30 JKEALO CCOc1ccc(C2=C(/C=[NH+]/CCc3c[nH]c4ccccc34)[C@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000002295468 554137540 /nfs/dbraw/zinc/13/75/40/554137540.db2.gz RQQDUZXTKLMGQJ-BZNSLHSRSA-N 1 2 498.626 7.816 50 30 JKEALO Brc1cccc(/C=C/C=[NH+]/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 ZINC000002893041 554409442 /nfs/dbraw/zinc/40/94/42/554409442.db2.gz UWUCTMWARNTCRM-LRDKQWDDSA-N 1 2 453.339 7.826 50 30 JKEALO CN(C)c1ccc(/C=[NH+]/Nc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)cc1 ZINC000008431857 554585079 /nfs/dbraw/zinc/58/50/79/554585079.db2.gz ZXMKACKUCWUVQA-PJLCQNFYSA-N 1 2 499.684 6.110 50 30 JKEALO CCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccccc3)C2=O)cc1 ZINC000008854670 554750000 /nfs/dbraw/zinc/75/00/00/554750000.db2.gz GKTJSEOEJFHZDA-XMMPIXPASA-N 1 2 491.588 5.457 50 30 JKEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000008951416 554834273 /nfs/dbraw/zinc/83/42/73/554834273.db2.gz VLBYFCRUNOPIOJ-XNQWGTPPSA-N 1 2 478.043 5.102 50 30 JKEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 ZINC000008951434 554834464 /nfs/dbraw/zinc/83/44/64/554834464.db2.gz MXLPXZMYCXVVDI-ZMPUUUETSA-N 1 2 478.043 5.102 50 30 JKEALO Cc1c(C#N)c2nc3ccccc3n2c(NCCCn2cc[nH+]c2)c1Cc1ccccc1Cl ZINC000009210909 554980471 /nfs/dbraw/zinc/98/04/71/554980471.db2.gz JFFJCQRXHJMBNT-UHFFFAOYSA-N 1 2 454.965 5.611 50 30 JKEALO C=CC[NH+]1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(Br)cc32)CC1 ZINC000013321619 555375596 /nfs/dbraw/zinc/37/55/96/555375596.db2.gz DQMDWFBLLORPRR-UHFFFAOYSA-N 1 2 464.407 5.225 50 30 JKEALO Brc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)cc1 ZINC000013894509 555642227 /nfs/dbraw/zinc/64/22/27/555642227.db2.gz QVMWRPAYRJVWRJ-FGZXAJGVSA-N 1 2 482.175 7.436 50 30 JKEALO Cc1cc(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)n2c3ccccc3nc2c1C#N ZINC000020131276 555656259 /nfs/dbraw/zinc/65/62/59/555656259.db2.gz FOBXIQPAPFSFPS-UHFFFAOYSA-N 1 2 450.373 5.297 50 30 JKEALO CCCc1cc(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)n2c3ccccc3nc2c1C#N ZINC000020169547 555680416 /nfs/dbraw/zinc/68/04/16/555680416.db2.gz JZQQLOOTWSULIA-UHFFFAOYSA-N 1 2 478.427 5.941 50 30 JKEALO Clc1ccc(CO/N=C(\C[NH+]2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1 ZINC000020218516 555712385 /nfs/dbraw/zinc/71/23/85/555712385.db2.gz GQJRRBZBZMHRGP-AZPGRJICSA-N 1 2 454.401 5.737 50 30 JKEALO N#Cc1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153771 556024509 /nfs/dbraw/zinc/02/45/09/556024509.db2.gz KJRZUGLJAJQHEP-UHFFFAOYSA-N 1 2 464.015 6.298 50 30 JKEALO N#Cc1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153771 556024513 /nfs/dbraw/zinc/02/45/13/556024513.db2.gz KJRZUGLJAJQHEP-UHFFFAOYSA-N 1 2 464.015 6.298 50 30 JKEALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335019 556044305 /nfs/dbraw/zinc/04/43/05/556044305.db2.gz DITSWZCUAJYKKV-MHZLTWQESA-N 1 2 474.004 5.236 50 30 JKEALO CC[C@@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023431328 556055830 /nfs/dbraw/zinc/05/58/30/556055830.db2.gz IRSFRLSDZPUGMW-IHLOFXLRSA-N 1 2 497.639 5.163 50 30 JKEALO C=CCO[C@H](C[NH+]1CCN(C(=O)c2c(C)onc2-c2ccccc2Cl)CC1)c1cccc(OC)c1 ZINC000023441181 556060303 /nfs/dbraw/zinc/06/03/03/556060303.db2.gz SDHJZNSZHDXGAQ-XMMPIXPASA-N 1 2 496.007 5.014 50 30 JKEALO C/C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)=[NH+]\c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000025694375 556230460 /nfs/dbraw/zinc/23/04/60/556230460.db2.gz QEAZAIIYZUDQLT-UHFFFAOYSA-N 1 2 470.484 5.399 50 30 JKEALO O=C1C=CC(=[NH+]Nc2ccc(Cl)cc2)C=C1C=Nc1ccc(O)c(-c2nc3ccccc3s2)c1 ZINC000018142179 556293324 /nfs/dbraw/zinc/29/33/24/556293324.db2.gz FSTMOOWCIFYMBQ-PDUDLSLDSA-N 1 2 484.968 8.194 50 30 JKEALO N#CCn1c(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000013101924 556302704 /nfs/dbraw/zinc/30/27/04/556302704.db2.gz MYPFPCSCAWGFAT-JOCHJYFZSA-N 1 2 498.608 5.147 50 30 JKEALO N#CCn1c(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000013101924 556302707 /nfs/dbraw/zinc/30/27/07/556302707.db2.gz MYPFPCSCAWGFAT-JOCHJYFZSA-N 1 2 498.608 5.147 50 30 JKEALO COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C1=O)cn2C ZINC000028182429 556316126 /nfs/dbraw/zinc/31/61/26/556316126.db2.gz QKPDWGYZXFACBT-ZMFRSBBQSA-N 1 2 454.526 5.141 50 30 JKEALO COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C1=O)cn2C ZINC000028182429 556316128 /nfs/dbraw/zinc/31/61/28/556316128.db2.gz QKPDWGYZXFACBT-ZMFRSBBQSA-N 1 2 454.526 5.141 50 30 JKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182822 556316931 /nfs/dbraw/zinc/31/69/31/556316931.db2.gz OAMNMKOFZPJRSV-MIIWGQOJSA-N 1 2 460.574 5.470 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(CC)c3ccc(OC)cc13)O2 ZINC000028182818 556316952 /nfs/dbraw/zinc/31/69/52/556316952.db2.gz PHRADTFBOXLGHS-YUMHPJSZSA-N 1 2 476.617 6.394 50 30 JKEALO N#Cc1c2c(c(N3CC[NH+](Cc4ccc(Cl)c(Cl)c4)CC3)n3c4ccccc4nc13)CCC2 ZINC000019808708 556379768 /nfs/dbraw/zinc/37/97/68/556379768.db2.gz QYDKQXBBDDRIQN-UHFFFAOYSA-N 1 2 476.411 5.477 50 30 JKEALO CCc1ccc(-c2nc3sc(N4CC[NH+](Cc5cccc(C#N)c5)CC4)nn3c2NC(C)(C)C)cc1 ZINC000064746756 569625680 /nfs/dbraw/zinc/62/56/80/569625680.db2.gz CCIISOUNIXXFSQ-UHFFFAOYSA-N 1 2 499.688 5.424 50 30 JKEALO CCc1ccc(-c2nc3sc(N4CC[NH+](Cc5ccccc5C#N)CC4)nn3c2NC(C)(C)C)cc1 ZINC000064746755 569625692 /nfs/dbraw/zinc/62/56/92/569625692.db2.gz QRJPREIUNCPGGU-UHFFFAOYSA-N 1 2 499.688 5.424 50 30 JKEALO Cc1ccccc1-c1nc2sc(N3CC[NH+](Cc4ccc(C#N)cc4)CC3)nn2c1NC(C)(C)C ZINC000064746762 569625742 /nfs/dbraw/zinc/62/57/42/569625742.db2.gz WTKVBUGEJJFIDJ-UHFFFAOYSA-N 1 2 485.661 5.171 50 30 JKEALO Cc1cccc(-c2nc3sc(N4CC[NH+](Cc5cccc(C#N)c5)CC4)nn3c2NC(C)(C)C)c1 ZINC000064746812 569625836 /nfs/dbraw/zinc/62/58/36/569625836.db2.gz VLOUXYCBMBMWLM-UHFFFAOYSA-N 1 2 485.661 5.171 50 30 JKEALO CC1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)C[N@H+](Cc2cccc(C#N)c2)CC3)CC1 ZINC000034755765 569655997 /nfs/dbraw/zinc/65/59/97/569655997.db2.gz CAUVOGDYNUOMGV-UHFFFAOYSA-N 1 2 457.553 5.074 50 30 JKEALO CC1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)C[N@@H+](Cc2cccc(C#N)c2)CC3)CC1 ZINC000034755765 569655998 /nfs/dbraw/zinc/65/59/98/569655998.db2.gz CAUVOGDYNUOMGV-UHFFFAOYSA-N 1 2 457.553 5.074 50 30 JKEALO N#Cc1c(=O)[nH]c(-c2ccc(Nc3cc[nH+]c4cc(C(F)(F)F)ccc34)cc2)cc1-c1ccccc1 ZINC000066088673 569676788 /nfs/dbraw/zinc/67/67/88/569676788.db2.gz GIPRXANXGBSKLY-UHFFFAOYSA-N 1 2 482.465 6.891 50 30 JKEALO COc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000096544393 569740826 /nfs/dbraw/zinc/74/08/26/569740826.db2.gz NIYQWXCGPCYAIY-JOCHJYFZSA-N 1 2 497.979 5.330 50 30 JKEALO CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Sc3ccccc3N2C(=[NH2+])Nc2ccccc2)cc1 ZINC000096580039 569741717 /nfs/dbraw/zinc/74/17/17/569741717.db2.gz YGHHLMAXYINNPS-MUUNZHRXSA-N 1 2 497.664 7.429 50 30 JKEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000097969093 569748246 /nfs/dbraw/zinc/74/82/46/569748246.db2.gz OQQRKUMOXXEBIW-AREMUKBSSA-N 1 2 487.600 5.462 50 30 JKEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000097969093 569748247 /nfs/dbraw/zinc/74/82/47/569748247.db2.gz OQQRKUMOXXEBIW-AREMUKBSSA-N 1 2 487.600 5.462 50 30 JKEALO CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C(=O)N2CC)cc1 ZINC000100261051 569756553 /nfs/dbraw/zinc/75/65/53/569756553.db2.gz CIUZOJQTONIXEF-PTGCCOHDSA-N 1 2 488.657 6.183 50 30 JKEALO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316441 569763031 /nfs/dbraw/zinc/76/30/31/569763031.db2.gz DWGFRUGOAZKTAF-DEOSSOPVSA-N 1 2 471.601 6.149 50 30 JKEALO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316441 569763032 /nfs/dbraw/zinc/76/30/32/569763032.db2.gz DWGFRUGOAZKTAF-DEOSSOPVSA-N 1 2 471.601 6.149 50 30 JKEALO CCCCCCCCCCCCCCCCn1c2ccccc2n(CCOc2ccccc2)c1=[NH2+] ZINC000100709805 569767368 /nfs/dbraw/zinc/76/73/68/569767368.db2.gz UUHFQHGMCQAEDF-UHFFFAOYSA-N 1 2 477.737 8.483 50 30 JKEALO CCOc1ccc(C2=C(/C=[NH+]\CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000100739313 569768310 /nfs/dbraw/zinc/76/83/10/569768310.db2.gz RQQDUZXTKLMGQJ-NZCKEGEJSA-N 1 2 498.626 7.816 50 30 JKEALO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346275 569769515 /nfs/dbraw/zinc/76/95/15/569769515.db2.gz OBCIIKMGPPKNMO-XMMPIXPASA-N 1 2 475.564 6.034 50 30 JKEALO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346275 569769516 /nfs/dbraw/zinc/76/95/16/569769516.db2.gz OBCIIKMGPPKNMO-XMMPIXPASA-N 1 2 475.564 6.034 50 30 JKEALO CC(N=Nc1ncc(C(F)(F)F)cc1Cl)=C(C)NNc1[nH+]cc(C(F)(F)F)cc1Cl ZINC000100916792 569775683 /nfs/dbraw/zinc/77/56/83/569775683.db2.gz DBEAQDSLCBILTJ-KVSDGMATSA-N 1 2 473.208 6.097 50 30 JKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102733336 569818522 /nfs/dbraw/zinc/81/85/22/569818522.db2.gz GKOBKAUOSFDZRT-CZNAVJSXSA-N 1 2 478.633 5.102 50 30 JKEALO Cc1ccc([C@@H]2c3ccccc3OC(c3cccs3)=C2/C=[NH+]\CCc2c[nH]c3ccccc23)cc1 ZINC000102784025 569823826 /nfs/dbraw/zinc/82/38/26/569823826.db2.gz OVHDXYXMRYXKNF-YLICKCRASA-N 1 2 474.629 7.787 50 30 JKEALO COC(=O)C1=C2N(C)c3ccccc3N2C(Nc2ccc(C)cc2)=[NH+][C@@]1(c1ccccc1)C(F)(F)F ZINC000012644172 195072926 /nfs/dbraw/zinc/07/29/26/195072926.db2.gz AWJWWHVRPOCSLF-AREMUKBSSA-N 1 2 492.501 5.385 50 30 JKEALO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(OC)c3)=[NH+]CC)C2=O)cc1 ZINC000102436270 130131039 /nfs/dbraw/zinc/13/10/39/130131039.db2.gz INJOTUAQTBNYJJ-QHCPKHFHSA-N 1 2 483.634 5.317 50 30 JKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770843 130295372 /nfs/dbraw/zinc/29/53/72/130295372.db2.gz PRYFFHBBNMFPEQ-KXCNXCNDSA-N 1 2 499.611 5.016 50 30 JKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770843 130295374 /nfs/dbraw/zinc/29/53/74/130295374.db2.gz PRYFFHBBNMFPEQ-KXCNXCNDSA-N 1 2 499.611 5.016 50 30 JKEALO C(=[NH+]Nc1cccc2cccnc21)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000009012869 518375369 /nfs/dbraw/zinc/37/53/69/518375369.db2.gz VYHKOMSJIOLONK-GDRVPNFISA-N 1 2 467.576 7.037 50 30 JKEALO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308356 518718284 /nfs/dbraw/zinc/71/82/84/518718284.db2.gz KDUVUFLXLDUPSF-XMMPIXPASA-N 1 2 457.574 5.895 50 30 JKEALO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308356 518718287 /nfs/dbraw/zinc/71/82/87/518718287.db2.gz KDUVUFLXLDUPSF-XMMPIXPASA-N 1 2 457.574 5.895 50 30 JKEALO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304069 518718820 /nfs/dbraw/zinc/71/88/20/518718820.db2.gz PTROSQNDHBFVFH-HSZRJFAPSA-N 1 2 493.554 6.174 50 30 JKEALO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304069 518718828 /nfs/dbraw/zinc/71/88/28/518718828.db2.gz PTROSQNDHBFVFH-HSZRJFAPSA-N 1 2 493.554 6.174 50 30 JKEALO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303677 518719007 /nfs/dbraw/zinc/71/90/07/518719007.db2.gz DFUYFHYXQNFWMU-XMMPIXPASA-N 1 2 492.019 6.549 50 30 JKEALO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303677 518719013 /nfs/dbraw/zinc/71/90/13/518719013.db2.gz DFUYFHYXQNFWMU-XMMPIXPASA-N 1 2 492.019 6.549 50 30 JKEALO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304717 518725054 /nfs/dbraw/zinc/72/50/54/518725054.db2.gz YDDUMLPXDXVEHX-VWLOTQADSA-N 1 2 471.601 6.204 50 30 JKEALO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304717 518725060 /nfs/dbraw/zinc/72/50/60/518725060.db2.gz YDDUMLPXDXVEHX-VWLOTQADSA-N 1 2 471.601 6.204 50 30 JKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(Br)c1)O2)CC(C)C ZINC000020647049 519717888 /nfs/dbraw/zinc/71/78/88/519717888.db2.gz LJKREKCGVZUJCP-JJFYIABZSA-N 1 2 458.396 5.885 50 30 JKEALO CCCCCCCCCCCCCCCCCCSCC/[NH+]=C/c1cc2ccccc2cc1O ZINC000033355493 519997607 /nfs/dbraw/zinc/99/76/07/519997607.db2.gz KVQAPAOSQYKKRV-QVAGMWBUSA-N 1 2 483.806 9.959 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2 ZINC000020648259 520496530 /nfs/dbraw/zinc/49/65/30/520496530.db2.gz CPQNNSRAFYZZDJ-KQWNVCNZSA-N 1 2 469.578 5.436 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020648029 520497190 /nfs/dbraw/zinc/49/71/90/520497190.db2.gz XEEQHFUOUKHVFD-CVKSISIWSA-N 1 2 462.590 5.911 50 30 JKEALO CCOC(=O)[C@H]([C@@H](Cc1c2ccccc2[nH+]c2ccccc21)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] ZINC000016682136 521273219 /nfs/dbraw/zinc/27/32/19/521273219.db2.gz SYUQWLRLASFBGY-FIPFOOKPSA-N 1 2 495.535 5.538 50 30 JKEALO CCC[NH+](CCC)Cc1c2c(c(C)cc1O)C(=O)/C(=C\c1cc3cc(Br)ccc3o1)O2 ZINC000020650011 521647810 /nfs/dbraw/zinc/64/78/10/521647810.db2.gz IOCUQFODUWHCSS-LPYMAVHISA-N 1 2 484.390 6.448 50 30 JKEALO Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H]([NH+]3CCOCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033435846 524919351 /nfs/dbraw/zinc/91/93/51/524919351.db2.gz BMGGHFQDJMAFJW-QDHXDVMYSA-N 1 2 475.677 5.360 50 30 JKEALO COc1ccc(Oc2ccc(C=CC(=O)c3ccc(NC4=[NH+]CCCS4)cc3)cc2[N+](=O)[O-])cc1 ZINC000009512362 524991514 /nfs/dbraw/zinc/99/15/14/524991514.db2.gz ZRMFYGLQLLYMIK-QLKAYGNNSA-N 1 2 489.553 6.006 50 30 JKEALO Cc1cc(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)n2c3ccccc3nc2c1C#N ZINC000020358347 525079471 /nfs/dbraw/zinc/07/94/71/525079471.db2.gz XJHUPCFFDSQULI-UHFFFAOYSA-N 1 2 450.373 5.297 50 30 JKEALO Cc1c(Cl)cccc1NC(=O)CSc1nc2c(cc1C#N)C[N@H+](Cc1ccccc1)CC2 ZINC000033317850 525766647 /nfs/dbraw/zinc/76/66/47/525766647.db2.gz GUHSGQVFUMEWCP-UHFFFAOYSA-N 1 2 463.006 5.204 50 30 JKEALO Cc1c(Cl)cccc1NC(=O)CSc1nc2c(cc1C#N)C[N@@H+](Cc1ccccc1)CC2 ZINC000033317850 525766653 /nfs/dbraw/zinc/76/66/53/525766653.db2.gz GUHSGQVFUMEWCP-UHFFFAOYSA-N 1 2 463.006 5.204 50 30 JKEALO O=C(CCCN1C(=O)c2cccc3cccc(c32)C1=O)O/C(NC1CCCCC1)=[NH+]/C1CCCCC1 ZINC000009354539 526432635 /nfs/dbraw/zinc/43/26/35/526432635.db2.gz GUZZHLOBAZNQQO-UHFFFAOYSA-N 1 2 489.616 5.370 50 30 JKEALO N#Cc1c(=O)[nH]c(-c2ccc(Nc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1-c1cccc(Cl)c1 ZINC000012428745 526517484 /nfs/dbraw/zinc/51/74/84/526517484.db2.gz CRKVVRSWUHIQJS-UHFFFAOYSA-N 1 2 483.358 7.179 50 30 JKEALO N#Cc1ccc(N2C(=S)C3(CCCCC3)[C@H]([NH+]3CCOCC3)/C2=N\C2CCCCC2)cc1 ZINC000015861795 526642047 /nfs/dbraw/zinc/64/20/47/526642047.db2.gz MIPFTSMBVPAGCS-LCQNATCMSA-N 1 2 450.652 5.088 50 30 JKEALO O=C1c2ccc(O)c(C[NH+]3CCCCCC3)c2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000020649716 527122931 /nfs/dbraw/zinc/12/29/31/527122931.db2.gz OUIRXBUQXJACHZ-NHDPSOOVSA-N 1 2 486.362 5.013 50 30 JKEALO C[NH+]=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000096487392 536304180 /nfs/dbraw/zinc/30/41/80/536304180.db2.gz QJAZBPWKQJYDGG-HNNXBMFYSA-N 1 2 476.307 5.284 50 30 JKEALO CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000000702980 553761674 /nfs/dbraw/zinc/76/16/74/553761674.db2.gz HOEXVFWGECCMIG-RUZDIDTESA-N 1 2 469.541 5.421 50 30 JKEALO CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1[nH+]c(-c2ccccc2)n2ccccc12 ZINC000001099175 553907293 /nfs/dbraw/zinc/90/72/93/553907293.db2.gz LIHCMXHSTAEZPU-UHFFFAOYSA-N 1 2 466.581 6.402 50 30 JKEALO Cc1ccccc1[C@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1/C=[NH+]/CCc1c[nH]c2ccccc12 ZINC000001883241 554000396 /nfs/dbraw/zinc/00/03/96/554000396.db2.gz UYCLULDSKHJOAF-HITNULBUSA-N 1 2 494.638 8.356 50 30 JKEALO CCC[NH+](CCC)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 ZINC000002059230 554016075 /nfs/dbraw/zinc/01/60/75/554016075.db2.gz FMJXMNMBDMIYGE-PMERELPUSA-N 1 2 452.642 7.776 50 30 JKEALO Cc1ccc(NC(=NCCc2ccccc2)C(Nc2ccc(C)cc2)=[NH+]CCc2ccccc2)cc1 ZINC000002123134 554057164 /nfs/dbraw/zinc/05/71/64/554057164.db2.gz LZEJRRBXCKMITM-UHFFFAOYSA-N 1 2 474.652 7.110 50 30 JKEALO CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@@H+](C)C3)c1O ZINC000002240801 554109767 /nfs/dbraw/zinc/10/97/67/554109767.db2.gz OIZBHCABONWEMO-BHGWPJFGSA-N 1 2 495.439 5.309 50 30 JKEALO CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@H+](C)C3)c1O ZINC000002240801 554109769 /nfs/dbraw/zinc/10/97/69/554109769.db2.gz OIZBHCABONWEMO-BHGWPJFGSA-N 1 2 495.439 5.309 50 30 JKEALO Cc1ccc([C@@H]2c3ccccc3OC(c3cccs3)=C2/C=[NH+]/CCc2c[nH]c3ccccc23)cc1 ZINC000002270225 554126522 /nfs/dbraw/zinc/12/65/22/554126522.db2.gz OVHDXYXMRYXKNF-VMCVTNGESA-N 1 2 474.629 7.787 50 30 JKEALO CCOc1ccc(C2=C(/C=[NH+]/CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000002295466 554137558 /nfs/dbraw/zinc/13/75/58/554137558.db2.gz RQQDUZXTKLMGQJ-LAVRQYKWSA-N 1 2 498.626 7.816 50 30 JKEALO O=C1C[C@@H](SC(Nc2cccc(Cl)c2)=[NH+]CCc2ccccc2)C(=O)N1c1ccc(F)cc1 ZINC000002816295 554362922 /nfs/dbraw/zinc/36/29/22/554362922.db2.gz XITIBDZYLSWZEI-JOCHJYFZSA-N 1 2 481.980 5.364 50 30 JKEALO CC[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000008396446 554571198 /nfs/dbraw/zinc/57/11/98/554571198.db2.gz UMDMLFCOLXJBRB-INIZCTEOSA-N 1 2 455.889 5.021 50 30 JKEALO O=C(c1ccc(Br)cc1)N(C/C(Nc1ccccc1)=[NH+]/c1ccccc1)c1ccccc1 ZINC000008809549 554688472 /nfs/dbraw/zinc/68/84/72/554688472.db2.gz UAROUGACDMIZFO-UHFFFAOYSA-N 1 2 484.397 6.938 50 30 JKEALO O=C(N=C(COc1ccc(Cl)cc1Cl)NNc1cccc(Cl)[nH+]1)Nc1ccccc1 ZINC000008856974 554753183 /nfs/dbraw/zinc/75/31/83/554753183.db2.gz LMJBIGNWIXBWGP-UHFFFAOYSA-N 1 2 464.740 5.668 50 30 JKEALO c1cc(/[NH+]=C2\C=CC3=N[C@]45CCCC[C@@H]4CC4=C(CCCC4)N5C3=C2)cc2c1SC1=NCCN21 ZINC000008951162 554833684 /nfs/dbraw/zinc/83/36/84/554833684.db2.gz YEKQMOWNYIAEQQ-JXBVSPPDSA-N 1 2 467.642 6.369 50 30 JKEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000008951417 554834252 /nfs/dbraw/zinc/83/42/52/554834252.db2.gz VLBYFCRUNOPIOJ-ZMPUUUETSA-N 1 2 478.043 5.102 50 30 JKEALO C[C@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000009671022 555389298 /nfs/dbraw/zinc/38/92/98/555389298.db2.gz REJMWAFECZUJOI-OAHLLOKOSA-N 1 2 487.054 5.132 50 30 JKEALO C[N@@H+]1CCc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019852800 555511918 /nfs/dbraw/zinc/51/19/18/555511918.db2.gz ZAWOZLAIRICOAC-UHFFFAOYSA-N 1 2 481.646 6.312 50 30 JKEALO C[N@H+]1CCc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019852800 555511921 /nfs/dbraw/zinc/51/19/21/555511921.db2.gz ZAWOZLAIRICOAC-UHFFFAOYSA-N 1 2 481.646 6.312 50 30 JKEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1cc2cc(Br)ccc2o1 ZINC000013655286 555554939 /nfs/dbraw/zinc/55/49/39/555554939.db2.gz DXQJCTRYUOIBLG-MTJSOVHGSA-N 1 2 454.320 5.503 50 30 JKEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000013655639 555554994 /nfs/dbraw/zinc/55/49/94/555554994.db2.gz YOXMYJOPWISPTR-KSEXSDGBSA-N 1 2 463.917 5.160 50 30 JKEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000013655639 555554998 /nfs/dbraw/zinc/55/49/98/555554998.db2.gz YOXMYJOPWISPTR-KSEXSDGBSA-N 1 2 463.917 5.160 50 30 JKEALO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000020057741 555620747 /nfs/dbraw/zinc/62/07/47/555620747.db2.gz PPAFRKRGRUIPSH-UHFFFAOYSA-N 1 2 478.427 5.859 50 30 JKEALO N#CCc1ccc(NC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)cc1 ZINC000023429126 556055161 /nfs/dbraw/zinc/05/51/61/556055161.db2.gz RTKDCDNHDOHQAL-VWLOTQADSA-N 1 2 489.417 5.454 50 30 JKEALO CCCCSc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000016639411 556149338 /nfs/dbraw/zinc/14/93/38/556149338.db2.gz LJEYDLRMIZBCTA-GCUVURNUSA-N 1 2 497.708 6.958 50 30 JKEALO C[N@@H+]1[C@@H]2CC[C@H]1/C(=C/c1cc(Br)cs1)C(=O)/C2=C\c1cc(Br)cs1 ZINC000017193603 556237619 /nfs/dbraw/zinc/23/76/19/556237619.db2.gz DQJTXZQPORNXPI-CGBHMKQHSA-N 1 2 485.266 5.847 50 30 JKEALO C[N@H+]1[C@@H]2CC[C@H]1/C(=C/c1cc(Br)cs1)C(=O)/C2=C\c1cc(Br)cs1 ZINC000017193603 556237621 /nfs/dbraw/zinc/23/76/21/556237621.db2.gz DQJTXZQPORNXPI-CGBHMKQHSA-N 1 2 485.266 5.847 50 30 JKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)cc1 ZINC000017197765 556239202 /nfs/dbraw/zinc/23/92/02/556239202.db2.gz PXABABPKHDMQPP-SANMLTNESA-N 1 2 497.551 5.032 50 30 JKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)cc1 ZINC000017197763 556239281 /nfs/dbraw/zinc/23/92/81/556239281.db2.gz PXABABPKHDMQPP-AREMUKBSSA-N 1 2 497.551 5.032 50 30 JKEALO N#CCn1c(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000013101927 556302591 /nfs/dbraw/zinc/30/25/91/556302591.db2.gz MYPFPCSCAWGFAT-QFIPXVFZSA-N 1 2 498.608 5.147 50 30 JKEALO N#CCn1c(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000013101927 556302593 /nfs/dbraw/zinc/30/25/93/556302593.db2.gz MYPFPCSCAWGFAT-QFIPXVFZSA-N 1 2 498.608 5.147 50 30 JKEALO C[N@H+](CC(=O)Nc1sccc1C#N)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000013108456 556305839 /nfs/dbraw/zinc/30/58/39/556305839.db2.gz URNXOOFGYJVHMO-UHFFFAOYSA-N 1 2 476.005 5.255 50 30 JKEALO C[N@@H+](CC(=O)Nc1sccc1C#N)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000013108456 556305843 /nfs/dbraw/zinc/30/58/43/556305843.db2.gz URNXOOFGYJVHMO-UHFFFAOYSA-N 1 2 476.005 5.255 50 30 JKEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000013114643 556320066 /nfs/dbraw/zinc/32/00/66/556320066.db2.gz COBMUGTTXMIAQY-OAQYLSRUSA-N 1 2 475.643 5.472 50 30 JKEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000013114643 556320070 /nfs/dbraw/zinc/32/00/70/556320070.db2.gz COBMUGTTXMIAQY-OAQYLSRUSA-N 1 2 475.643 5.472 50 30 JKEALO CSc1nc(Nc2ccc([NH+]3CCC(C)CC3)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000019820578 556390322 /nfs/dbraw/zinc/39/03/22/556390322.db2.gz JTIOXPCNWDLPJQ-UHFFFAOYSA-N 1 2 450.011 6.370 50 30 JKEALO CC[C@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1C1CCCCC1)[NH+](C)C ZINC000008685141 562952293 /nfs/dbraw/zinc/95/22/93/562952293.db2.gz LLHYUECVYJJZJW-LJQANCHMSA-N 1 2 461.035 5.052 50 30 JKEALO O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000057095720 569594420 /nfs/dbraw/zinc/59/44/20/569594420.db2.gz YXFWFCBXXAZQNH-FSRJSHLRSA-N 1 2 477.530 6.085 50 30 JKEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@@H+](C)[C@@H](C)c2nc3ccccc3s2)c1C#N ZINC000057273952 569595561 /nfs/dbraw/zinc/59/55/61/569595561.db2.gz VOHMEQXQXXXFLZ-KRWDZBQOSA-N 1 2 463.632 5.328 50 30 JKEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+](C)[C@@H](C)c2nc3ccccc3s2)c1C#N ZINC000057273952 569595562 /nfs/dbraw/zinc/59/55/62/569595562.db2.gz VOHMEQXQXXXFLZ-KRWDZBQOSA-N 1 2 463.632 5.328 50 30 JKEALO N#Cc1c(N)c(C(=O)c2ccccc2)n(-c2ccccc2)c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000008733436 569601664 /nfs/dbraw/zinc/60/16/64/569601664.db2.gz MGUNGCNXKWZQEN-UHFFFAOYSA-N 1 2 474.608 5.617 50 30 JKEALO CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CC[NH+](Cc4cccc(C#N)c4)CC3)nn21 ZINC000064746774 569625745 /nfs/dbraw/zinc/62/57/45/569625745.db2.gz MRQGEDZSPYJWTE-UHFFFAOYSA-N 1 2 489.624 5.001 50 30 JKEALO CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]21 ZINC000035369329 569682872 /nfs/dbraw/zinc/68/28/72/569682872.db2.gz YURSCSDTKJFHBX-DAMQTCOWSA-N 1 2 497.982 5.545 50 30 JKEALO CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]21 ZINC000035369329 569682873 /nfs/dbraw/zinc/68/28/73/569682873.db2.gz YURSCSDTKJFHBX-DAMQTCOWSA-N 1 2 497.982 5.545 50 30 JKEALO COC(=O)[C@]1(C#N)[C@H]2c3ccccc3C=C[N@H+]2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000035369287 569682890 /nfs/dbraw/zinc/68/28/90/569682890.db2.gz DXHXFEBAQWQEFP-JHXDXHAQSA-N 1 2 483.955 5.155 50 30 JKEALO COC(=O)[C@]1(C#N)[C@H]2c3ccccc3C=C[N@@H+]2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000035369287 569682891 /nfs/dbraw/zinc/68/28/91/569682891.db2.gz DXHXFEBAQWQEFP-JHXDXHAQSA-N 1 2 483.955 5.155 50 30 JKEALO CC(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000035671590 569706199 /nfs/dbraw/zinc/70/61/99/569706199.db2.gz WBSJSXJONRRZPG-XMMPIXPASA-N 1 2 480.996 5.387 50 30 JKEALO O=C1c2ccc(O)c(C[NH+]3CCN(c4ccccn4)CC3)c2O/C1=C\c1ccc(-c2ccccc2)cc1 ZINC000094993398 569721512 /nfs/dbraw/zinc/72/15/12/569721512.db2.gz MURZMZAICZSBPI-RRAHZORUSA-N 1 2 489.575 5.393 50 30 JKEALO CC1(C)CC(=O)C2=C(C1)Sc1ccccc1N(C(=[NH2+])Nc1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000096602565 569742583 /nfs/dbraw/zinc/74/25/83/569742583.db2.gz BRXLFFCFDWRSKW-AREMUKBSSA-N 1 2 488.056 7.683 50 30 JKEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000097969094 569748215 /nfs/dbraw/zinc/74/82/15/569748215.db2.gz OQQRKUMOXXEBIW-SANMLTNESA-N 1 2 487.600 5.462 50 30 JKEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000097969094 569748216 /nfs/dbraw/zinc/74/82/16/569748216.db2.gz OQQRKUMOXXEBIW-SANMLTNESA-N 1 2 487.600 5.462 50 30 JKEALO CCCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(OC)c2)CC1 ZINC000098021560 569749696 /nfs/dbraw/zinc/74/96/96/569749696.db2.gz OCITZAYHZXKKSD-UHFFFAOYSA-N 1 2 452.643 5.092 50 30 JKEALO CCCCCOc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000100174407 569754777 /nfs/dbraw/zinc/75/47/77/569754777.db2.gz JOKJFIXOYIBFJM-HYOGKJQXSA-N 1 2 453.586 5.739 50 30 JKEALO CCCCCOc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000100174407 569754778 /nfs/dbraw/zinc/75/47/78/569754778.db2.gz JOKJFIXOYIBFJM-HYOGKJQXSA-N 1 2 453.586 5.739 50 30 JKEALO COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(/C=[NH+]/C2CC2)=C3Sc2ccc(C)cc2)cc1 ZINC000100346462 569757856 /nfs/dbraw/zinc/75/78/56/569757856.db2.gz WFXOFFTUHUWEKN-QNKGDIEWSA-N 1 2 490.672 8.144 50 30 JKEALO CCCCCCCCCCC(=O)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000102998943 569831247 /nfs/dbraw/zinc/83/12/47/569831247.db2.gz NLXZNNFIQCDCHL-UHFFFAOYSA-N 1 2 464.694 6.468 50 30 JKEALO CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)S/C1=N/c1ccccc1 ZINC000104228631 569843579 /nfs/dbraw/zinc/84/35/79/569843579.db2.gz ABXUIDJYQYCPGS-FCLXHUHZSA-N 1 2 488.657 5.801 50 30 JKEALO O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000049629676 569849895 /nfs/dbraw/zinc/84/98/95/569849895.db2.gz TXCBEXOSHUQRNL-LJAQVGFWSA-N 1 2 464.565 6.490 50 30 JKEALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc32)cs1 ZINC000049770901 569850153 /nfs/dbraw/zinc/85/01/53/569850153.db2.gz ZNXSZOVSAJCIBI-OAQYLSRUSA-N 1 2 460.559 5.488 50 30 JKEALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc32)cs1 ZINC000049770901 569850155 /nfs/dbraw/zinc/85/01/55/569850155.db2.gz ZNXSZOVSAJCIBI-OAQYLSRUSA-N 1 2 460.559 5.488 50 30 JKEALO N#Cc1c([NH+]=CN2CCN(c3ccccc3)CC2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000252611286 570086109 /nfs/dbraw/zinc/08/61/09/570086109.db2.gz IIOFNORFTIJSIB-UHFFFAOYSA-N 1 2 455.993 5.634 50 30 JKEALO c1ccc([NH+]=C2C=CC3=N[C@]4(c5ccccc5)C[C@@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000252679918 570094358 /nfs/dbraw/zinc/09/43/58/570094358.db2.gz SXLNDPHCVCMBHL-JADSYQMUSA-N 1 2 489.622 8.051 50 30 JKEALO CN(C)c1ccc(C=[NH+]N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000252680078 570094459 /nfs/dbraw/zinc/09/44/59/570094459.db2.gz VLBYFCRUNOPIOJ-GOSISDBHSA-N 1 2 478.043 5.102 50 30 JKEALO COC(=O)C1=C2N(C)c3ccccc3N2C(Nc2ccc(C)cc2)=[NH+][C@]1(c1ccccc1)C(F)(F)F ZINC000012644178 195072946 /nfs/dbraw/zinc/07/29/46/195072946.db2.gz AWJWWHVRPOCSLF-SANMLTNESA-N 1 2 492.501 5.385 50 30 JKEALO C[C@H](c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1-c1ccc(F)cc1)[NH+](C)C ZINC000096447665 130081170 /nfs/dbraw/zinc/08/11/70/130081170.db2.gz MYHZTITYPQAVSF-XMSCMFJESA-N 1 2 479.625 5.002 50 30 JKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770846 130295421 /nfs/dbraw/zinc/29/54/21/130295421.db2.gz PRYFFHBBNMFPEQ-ONLXDWTESA-N 1 2 499.611 5.016 50 30 JKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770846 130295422 /nfs/dbraw/zinc/29/54/22/130295422.db2.gz PRYFFHBBNMFPEQ-ONLXDWTESA-N 1 2 499.611 5.016 50 30 JKEALO C(=[NH+]Nc1cccc2cccnc21)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000009012868 518376057 /nfs/dbraw/zinc/37/60/57/518376057.db2.gz VYHKOMSJIOLONK-BSFFCRAZSA-N 1 2 467.576 7.037 50 30 JKEALO C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@H](NC(=O)c3cccc(-c4ccc(F)cc4)c3)C[C@H]2C(=O)OC)CC1 ZINC000014954128 518644596 /nfs/dbraw/zinc/64/45/96/518644596.db2.gz VSOHGBXHAMSZMW-ZFWHIUCFSA-N 1 2 476.592 5.141 50 30 JKEALO C=C(C)[C@@H]1CC=C(C[N@@H+]2C[C@H](NC(=O)c3cccc(-c4ccc(F)cc4)c3)C[C@H]2C(=O)OC)CC1 ZINC000014954128 518644601 /nfs/dbraw/zinc/64/46/01/518644601.db2.gz VSOHGBXHAMSZMW-ZFWHIUCFSA-N 1 2 476.592 5.141 50 30 JKEALO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302508 518719570 /nfs/dbraw/zinc/71/95/70/518719570.db2.gz VYQISHAKPDQWBB-XMMPIXPASA-N 1 2 487.600 5.904 50 30 JKEALO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302508 518719577 /nfs/dbraw/zinc/71/95/77/518719577.db2.gz VYQISHAKPDQWBB-XMMPIXPASA-N 1 2 487.600 5.904 50 30 JKEALO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308359 518726026 /nfs/dbraw/zinc/72/60/26/518726026.db2.gz KDUVUFLXLDUPSF-DEOSSOPVSA-N 1 2 457.574 5.895 50 30 JKEALO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308359 518726030 /nfs/dbraw/zinc/72/60/30/518726030.db2.gz KDUVUFLXLDUPSF-DEOSSOPVSA-N 1 2 457.574 5.895 50 30 JKEALO C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2cc(Cl)ccc2OC)CC1 ZINC000020440460 519120428 /nfs/dbraw/zinc/12/04/28/519120428.db2.gz KQUFJWLBAKCHML-UHFFFAOYSA-N 1 2 486.019 5.380 50 30 JKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Br)O2)CC(C)C ZINC000020650749 519718396 /nfs/dbraw/zinc/71/83/96/519718396.db2.gz QSENJHDDXZLEBB-JJFYIABZSA-N 1 2 458.396 5.885 50 30 JKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009339651 520327467 /nfs/dbraw/zinc/32/74/67/520327467.db2.gz ZHHRMNCBXUAIIO-SANMLTNESA-N 1 2 487.600 5.464 50 30 JKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009339651 520327477 /nfs/dbraw/zinc/32/74/77/520327477.db2.gz ZHHRMNCBXUAIIO-SANMLTNESA-N 1 2 487.600 5.464 50 30 JKEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020648849 520419070 /nfs/dbraw/zinc/41/90/70/520419070.db2.gz YVXPTBWQZZVGOW-MTJSOVHGSA-N 1 2 456.336 5.749 50 30 JKEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020648849 520419083 /nfs/dbraw/zinc/41/90/83/520419083.db2.gz YVXPTBWQZZVGOW-MTJSOVHGSA-N 1 2 456.336 5.749 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cc3cc(Br)ccc3o1)O2 ZINC000020647631 520495829 /nfs/dbraw/zinc/49/58/29/520495829.db2.gz GTXNHNIMGBORDC-BUVRLJJBSA-N 1 2 498.417 6.919 50 30 JKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733414 520876235 /nfs/dbraw/zinc/87/62/35/520876235.db2.gz SSXMLGOWFQWQOC-XMMPIXPASA-N 1 2 493.991 5.166 50 30 JKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733414 520876240 /nfs/dbraw/zinc/87/62/40/520876240.db2.gz SSXMLGOWFQWQOC-XMMPIXPASA-N 1 2 493.991 5.166 50 30 JKEALO CCN(CC)c1ccc(C=[NH+]Nc2nnc(SCc3cccc(Br)c3)[nH]2)cc1 ZINC000020608380 520882958 /nfs/dbraw/zinc/88/29/58/520882958.db2.gz NELHYFAHSYGORJ-LPYMAVHISA-N 1 2 459.417 5.152 50 30 JKEALO COc1c2c(cc3c1[C@H](C#CCN1c4ccccc4Sc4ccc(Cl)cc41)[N@H+](C)CC3)OCO2 ZINC000020411103 521887550 /nfs/dbraw/zinc/88/75/50/521887550.db2.gz SEBLGYXKKCWBRU-FQEVSTJZSA-N 1 2 491.012 5.913 50 30 biogenic JKEALO COc1c2c(cc3c1[C@H](C#CCN1c4ccccc4Sc4ccc(Cl)cc41)[N@@H+](C)CC3)OCO2 ZINC000020411103 521887559 /nfs/dbraw/zinc/88/75/59/521887559.db2.gz SEBLGYXKKCWBRU-FQEVSTJZSA-N 1 2 491.012 5.913 50 30 biogenic JKEALO COc1cc(CN=Nc2sc3cc(C)ccc3c2Cl)ccc1OCC[NH+]1CCOCC1 ZINC000020407793 521998185 /nfs/dbraw/zinc/99/81/85/521998185.db2.gz NCPHDNIJXORHMT-MFKUBSTISA-N 1 2 459.999 5.029 50 30 JKEALO COC1=CC(=[NH+]Nc2ccc([N+](=O)[O-])cc2)C=C(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000021966090 522016589 /nfs/dbraw/zinc/01/65/89/522016589.db2.gz PIDCYUBWXZKDHT-YHDUKESDSA-N 1 2 486.488 5.273 50 30 JKEALO CN(C)c1ccc(C=[NH+]Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1 ZINC000016512889 522135221 /nfs/dbraw/zinc/13/52/21/522135221.db2.gz YPWRAZDZHQESPS-WPWMEQJKSA-N 1 2 472.390 6.085 50 30 JKEALO COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2C[NH+](CC(C)C)CC(C)C)C1=O ZINC000020650752 523489975 /nfs/dbraw/zinc/48/99/75/523489975.db2.gz IFHOMNFHBILBBE-KSEXSDGBSA-N 1 2 488.422 5.894 50 30 JKEALO CCc1cccc(NC(=NC(=O)c2cccc(C)c2)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729060 524071147 /nfs/dbraw/zinc/07/11/47/524071147.db2.gz SZHUSUIHGLNRLC-UHFFFAOYSA-N 1 2 458.581 5.123 50 30 JKEALO Cc1cccc(C)c1/N=C1/[NH+]=C(N2CCOCC2)N(c2ccc(Cl)cc2)C12CCCCC2 ZINC000009680377 524244771 /nfs/dbraw/zinc/24/47/71/524244771.db2.gz XLGQVTMNBXMBJK-ZZIIXHQDSA-N 1 2 451.014 5.898 50 30 JKEALO Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)C[N@H+](Cc2ccccc2)CC3)cc1Cl ZINC000033317844 525078081 /nfs/dbraw/zinc/07/80/81/525078081.db2.gz NIYUAVCNNHCUND-UHFFFAOYSA-N 1 2 463.006 5.204 50 30 JKEALO Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)C[N@@H+](Cc2ccccc2)CC3)cc1Cl ZINC000033317844 525078094 /nfs/dbraw/zinc/07/80/94/525078094.db2.gz NIYUAVCNNHCUND-UHFFFAOYSA-N 1 2 463.006 5.204 50 30 JKEALO C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000020648333 525211358 /nfs/dbraw/zinc/21/13/58/525211358.db2.gz ZIQZLVSIQXOILV-QEIBWJMMSA-N 1 2 455.938 5.006 50 30 JKEALO Cc1cc(O)c(C[NH+]2CCCCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647305 525314012 /nfs/dbraw/zinc/31/40/12/525314012.db2.gz DIGOJYZLPPANQL-MTJSOVHGSA-N 1 2 468.347 5.811 50 30 JKEALO Cc1cc(O)c(C[N@H+]2CCC[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020650657 525315267 /nfs/dbraw/zinc/31/52/67/525315267.db2.gz OBTKYTYNXPLKMO-YTWQSXOVSA-N 1 2 482.374 6.057 50 30 JKEALO Cc1cc(O)c(C[N@@H+]2CCC[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020650657 525315274 /nfs/dbraw/zinc/31/52/74/525315274.db2.gz OBTKYTYNXPLKMO-YTWQSXOVSA-N 1 2 482.374 6.057 50 30 JKEALO C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020649637 526251982 /nfs/dbraw/zinc/25/19/82/526251982.db2.gz FCGPQPWXSFEVRQ-ZDXHCBJDSA-N 1 2 468.347 5.892 50 30 JKEALO C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020649637 526251985 /nfs/dbraw/zinc/25/19/85/526251985.db2.gz FCGPQPWXSFEVRQ-ZDXHCBJDSA-N 1 2 468.347 5.892 50 30 JKEALO c1ccc(/[NH+]=C2/C=CC3=N[C@]45CCCC[C@@H]4[C@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000009360475 526460827 /nfs/dbraw/zinc/46/08/27/526460827.db2.gz ORCOQVONIHTFKF-BAIJCOJQSA-N 1 2 467.616 7.694 50 30 JKEALO O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000016133883 526949390 /nfs/dbraw/zinc/94/93/90/526949390.db2.gz IABUCLVHUFUZHU-GCUVURNUSA-N 1 2 459.593 6.219 50 30 JKEALO O=C(CN1CC[NH+](CCOc2ccccc2Cl)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000023257773 527588164 /nfs/dbraw/zinc/58/81/64/527588164.db2.gz IOYLKWPKXMYKLY-UHFFFAOYSA-N 1 2 492.979 5.026 50 30 JKEALO O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000033709368 527659774 /nfs/dbraw/zinc/65/97/74/527659774.db2.gz LXTMZKMCKVJGCG-KAMYIIQDSA-N 1 2 470.623 6.211 50 30 JKEALO Cc1ccc([C@@H]2C=C(c3ccccc3)OC(c3ccccc3)=C2/C=[NH+]/CCc2c[nH]c3ccccc23)cc1 ZINC000001755995 553986244 /nfs/dbraw/zinc/98/62/44/553986244.db2.gz JZSNQUQMOQBEIJ-CKSJUWBYSA-N 1 2 494.638 8.356 50 30 JKEALO CC(C)(C)c1cc(/C=N/CC/[NH+]=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 ZINC000002271271 554127203 /nfs/dbraw/zinc/12/72/03/554127203.db2.gz SSYLTCZZAVKLCT-ZXHXELASSA-N 1 2 492.748 7.826 50 30 JKEALO Cc1cccc(C)c1/N=C1\[NH+]=C(N2CCOCC2)N(c2cccc(C(F)(F)F)c2)C12CCCC2 ZINC000008398445 554573261 /nfs/dbraw/zinc/57/32/61/554573261.db2.gz ZLVVJBMEPODZKL-WMMMYUQOSA-N 1 2 470.539 5.873 50 30 JKEALO C[N@@H+]1CCc2c(sc(/N=C/c3cccc(Br)c3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923791 554821095 /nfs/dbraw/zinc/82/10/95/554821095.db2.gz FXRMTMUKMRJDOW-BRJLIKDPSA-N 1 2 488.838 6.155 50 30 JKEALO C[N@H+]1CCc2c(sc(/N=C/c3cccc(Br)c3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923791 554821097 /nfs/dbraw/zinc/82/10/97/554821097.db2.gz FXRMTMUKMRJDOW-BRJLIKDPSA-N 1 2 488.838 6.155 50 30 JKEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 ZINC000008951433 554834473 /nfs/dbraw/zinc/83/44/73/554834473.db2.gz MXLPXZMYCXVVDI-XNQWGTPPSA-N 1 2 478.043 5.102 50 30 JKEALO C[N@H+](CC(=O)Nc1sccc1C#N)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000008988180 554850649 /nfs/dbraw/zinc/85/06/49/554850649.db2.gz YBBLLHRKZYUDBS-UHFFFAOYSA-N 1 2 461.978 5.196 50 30 JKEALO C[N@@H+](CC(=O)Nc1sccc1C#N)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000008988180 554850651 /nfs/dbraw/zinc/85/06/51/554850651.db2.gz YBBLLHRKZYUDBS-UHFFFAOYSA-N 1 2 461.978 5.196 50 30 JKEALO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=Nc1ccc(-c2nc3ccccc3s2)c(O)c1 ZINC000013574324 555512858 /nfs/dbraw/zinc/51/28/58/555512858.db2.gz DWJLSDRDDBRYSI-PDUDLSLDSA-N 1 2 484.968 8.194 50 30 JKEALO C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000019947584 555563816 /nfs/dbraw/zinc/56/38/16/555563816.db2.gz GKARKFNMWDPYHG-UHFFFAOYSA-N 1 2 499.665 5.321 50 30 JKEALO C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000019947584 555563818 /nfs/dbraw/zinc/56/38/18/555563818.db2.gz GKARKFNMWDPYHG-UHFFFAOYSA-N 1 2 499.665 5.321 50 30 JKEALO O=C1/C(=N\c2ccc(Br)cc2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000013712932 555590654 /nfs/dbraw/zinc/59/06/54/555590654.db2.gz OHBLQLHXBIDOJA-WCTVFOPTSA-N 1 2 488.429 5.829 50 30 JKEALO CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000013749291 555608042 /nfs/dbraw/zinc/60/80/42/555608042.db2.gz DKCXDBVCCJEJLV-DKUDOZJNSA-N 1 2 483.616 5.009 50 30 JKEALO CCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccccc3)=[NH+][C@H](C)Cc3ccccc3)C2=O)cc1 ZINC000020076618 555628425 /nfs/dbraw/zinc/62/84/25/555628425.db2.gz UBRNDKFXWOYZTA-NLFFAJNJSA-N 1 2 487.625 5.359 50 30 JKEALO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2cc(Cl)ccc2OC)CC1 ZINC000020230500 555721134 /nfs/dbraw/zinc/72/11/34/555721134.db2.gz KKDPBEJXFBUSFY-UHFFFAOYSA-N 1 2 474.008 5.214 50 30 JKEALO N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1)CC[N@@H+](Cc1ccccc1)C2 ZINC000020533265 555804628 /nfs/dbraw/zinc/80/46/28/555804628.db2.gz PIGSFPWJEFNXIR-UHFFFAOYSA-N 1 2 483.424 5.549 50 30 JKEALO N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1)CC[N@H+](Cc1ccccc1)C2 ZINC000020533265 555804632 /nfs/dbraw/zinc/80/46/32/555804632.db2.gz PIGSFPWJEFNXIR-UHFFFAOYSA-N 1 2 483.424 5.549 50 30 JKEALO N#Cc1cccc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2C(F)(F)F)c1 ZINC000012136670 555913728 /nfs/dbraw/zinc/91/37/28/555913728.db2.gz MIOAOWYZKPGOJT-UHFFFAOYSA-N 1 2 457.525 5.436 50 30 JKEALO Cc1ccc(N2C(=O)C3(CCCCC3)[C@H]([NH+]3CCN(C)CC3)/C2=N/c2c(C)cc(C)cc2C)cc1 ZINC000022937252 555990116 /nfs/dbraw/zinc/99/01/16/555990116.db2.gz KVYSPCBCBJHIHJ-DCLFWYDYSA-N 1 2 472.677 5.564 50 30 JKEALO N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)cc2)CC1 ZINC000023336810 556046807 /nfs/dbraw/zinc/04/68/07/556046807.db2.gz XPFUCEYEJOMSPN-UHFFFAOYSA-N 1 2 468.388 5.112 50 30 JKEALO N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4ccc(Cl)cc4Cl)n[nH]3)cc2)CC1 ZINC000023336810 556046810 /nfs/dbraw/zinc/04/68/10/556046810.db2.gz XPFUCEYEJOMSPN-UHFFFAOYSA-N 1 2 468.388 5.112 50 30 JKEALO N#CCc1ccc(NC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Br)cc3)CC2)cc1 ZINC000023429129 556055036 /nfs/dbraw/zinc/05/50/36/556055036.db2.gz RTKDCDNHDOHQAL-RUZDIDTESA-N 1 2 489.417 5.454 50 30 JKEALO C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2/[NH+]=C/c1cc(Br)ccc1O ZINC000012878284 556122486 /nfs/dbraw/zinc/12/24/86/556122486.db2.gz HRXCHYCHNSDAKH-PFPBRMBRSA-N 1 2 458.484 7.375 50 30 biogenic JKEALO COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000018142985 556293664 /nfs/dbraw/zinc/29/36/64/556293664.db2.gz LLGDKUIHNBVTMB-JOCHJYFZSA-N 1 2 479.989 5.191 50 30 JKEALO CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3ccc(C)cc3)[NH+]3CCOCC3)o2)CC1 ZINC000027793510 556307576 /nfs/dbraw/zinc/30/75/76/556307576.db2.gz CXVNQSNMYDMYCS-LQOCYXTFSA-N 1 2 450.627 5.804 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000028182449 556316399 /nfs/dbraw/zinc/31/63/99/556316399.db2.gz GTXNHNIMGBORDC-IWIPYMOSSA-N 1 2 498.417 6.919 50 30 JKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182824 556316991 /nfs/dbraw/zinc/31/69/91/556316991.db2.gz OAMNMKOFZPJRSV-XUEZJCSNSA-N 1 2 460.574 5.470 50 30 JKEALO Cc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)N2CC[NH+](Cc3cccc(F)c3)CC2)c1 ZINC000032946404 556561370 /nfs/dbraw/zinc/56/13/70/556561370.db2.gz STENKQOKTLAODH-UHFFFAOYSA-N 1 2 462.544 5.008 50 30 JKEALO CC[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1C1CCCCC1)[NH+](C)C ZINC000008685140 562952328 /nfs/dbraw/zinc/95/23/28/562952328.db2.gz LLHYUECVYJJZJW-IBGZPJMESA-N 1 2 461.035 5.052 50 30 JKEALO CCc1ccc(-c2nc3sc(N4CC[NH+](Cc5ccc(C#N)cc5)CC4)nn3c2NC(C)(C)C)cc1 ZINC000064746754 569625713 /nfs/dbraw/zinc/62/57/13/569625713.db2.gz SLJXQSZVBKGQLD-UHFFFAOYSA-N 1 2 499.688 5.424 50 30 JKEALO Cc1cccc(-c2nc3sc(N4CC[NH+](Cc5ccc(C#N)cc5)CC4)nn3c2NC2CCCC2)c1 ZINC000064746752 569625717 /nfs/dbraw/zinc/62/57/17/569625717.db2.gz KHVQEGHHYZZQOA-UHFFFAOYSA-N 1 2 497.672 5.315 50 30 JKEALO Cc1cccc(-c2nc3sc(N4CC[NH+](Cc5ccc(C#N)cc5)CC4)nn3c2NC(C)(C)C)c1 ZINC000064746810 569625881 /nfs/dbraw/zinc/62/58/81/569625881.db2.gz HMYJHSGTOVEISD-UHFFFAOYSA-N 1 2 485.661 5.171 50 30 JKEALO Cc1cc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2cccc(C#N)c2)CC3)ccc1F ZINC000034755811 569656316 /nfs/dbraw/zinc/65/63/16/569656316.db2.gz SHEUDHBJAFYIRL-UHFFFAOYSA-N 1 2 457.553 5.137 50 30 JKEALO Cc1cc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2cccc(C#N)c2)CC3)ccc1F ZINC000034755811 569656318 /nfs/dbraw/zinc/65/63/18/569656318.db2.gz SHEUDHBJAFYIRL-UHFFFAOYSA-N 1 2 457.553 5.137 50 30 JKEALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000034915619 569671852 /nfs/dbraw/zinc/67/18/52/569671852.db2.gz BQKLPEICTRZQPJ-HHHXNRCGSA-N 1 2 489.019 5.628 50 30 JKEALO CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000094979092 569721471 /nfs/dbraw/zinc/72/14/71/569721471.db2.gz YPJIXVIHRPTUOE-VWLOTQADSA-N 1 2 491.563 5.116 50 30 JKEALO CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000094979092 569721472 /nfs/dbraw/zinc/72/14/72/569721472.db2.gz YPJIXVIHRPTUOE-VWLOTQADSA-N 1 2 491.563 5.116 50 30 JKEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000094979089 569721492 /nfs/dbraw/zinc/72/14/92/569721492.db2.gz OYMKDKUQBVCKNH-RUZDIDTESA-N 1 2 457.574 5.292 50 30 JKEALO Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000094979089 569721493 /nfs/dbraw/zinc/72/14/93/569721493.db2.gz OYMKDKUQBVCKNH-RUZDIDTESA-N 1 2 457.574 5.292 50 30 JKEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000094979090 569721507 /nfs/dbraw/zinc/72/15/07/569721507.db2.gz OYMKDKUQBVCKNH-VWLOTQADSA-N 1 2 457.574 5.292 50 30 JKEALO Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000094979090 569721508 /nfs/dbraw/zinc/72/15/08/569721508.db2.gz OYMKDKUQBVCKNH-VWLOTQADSA-N 1 2 457.574 5.292 50 30 JKEALO N#Cc1c(/[NH+]=C/N2CCN(c3ccccc3)CC2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000097944940 569746716 /nfs/dbraw/zinc/74/67/16/569746716.db2.gz IIOFNORFTIJSIB-NDZAJKAJSA-N 1 2 455.993 5.634 50 30 JKEALO CCCCCCCCCCCCCCCCCC(=O)OC(CN1CCOCC1)C[NH+]1CCOCC1 ZINC000097950386 569747011 /nfs/dbraw/zinc/74/70/11/569747011.db2.gz XFIMWHMTLKELQH-UHFFFAOYSA-N 1 2 496.777 5.824 50 30 JKEALO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316445 569762968 /nfs/dbraw/zinc/76/29/68/569762968.db2.gz PLKXJZWEOIBPQB-XMMPIXPASA-N 1 2 487.600 5.386 50 30 JKEALO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316445 569762969 /nfs/dbraw/zinc/76/29/69/569762969.db2.gz PLKXJZWEOIBPQB-XMMPIXPASA-N 1 2 487.600 5.386 50 30 JKEALO CCCCCCCCCCCCOc1ccc(Br)cc1C(=O)N1CC[NH+](C)CC1 ZINC000100697270 569767085 /nfs/dbraw/zinc/76/70/85/569767085.db2.gz GJQGADTVUHNBEU-UHFFFAOYSA-N 1 2 467.492 6.136 50 30 JKEALO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346278 569769563 /nfs/dbraw/zinc/76/95/63/569769563.db2.gz JWKZYQWKUICRAN-XMMPIXPASA-N 1 2 491.563 5.271 50 30 JKEALO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346278 569769565 /nfs/dbraw/zinc/76/95/65/569769565.db2.gz JWKZYQWKUICRAN-XMMPIXPASA-N 1 2 491.563 5.271 50 30 JKEALO CCCCCCCc1ccc(-c2c3c(nc(/C=C(\C)[NH+](C)C)c2C#N)-c2ccccc2C3=O)cc1 ZINC000100917924 569775652 /nfs/dbraw/zinc/77/56/52/569775652.db2.gz DLGWCTARNHJPNR-XUTLUUPISA-N 1 2 463.625 7.267 50 30 JKEALO CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000101016120 569779415 /nfs/dbraw/zinc/77/94/15/569779415.db2.gz PRFUNAFPXIHHHL-ATJXCDBQSA-N 1 2 476.708 5.349 50 30 JKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287261 569789349 /nfs/dbraw/zinc/78/93/49/569789349.db2.gz DZNLHDDNFSXSSJ-CJJGVWJISA-N 1 2 485.584 5.083 50 30 JKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287261 569789350 /nfs/dbraw/zinc/78/93/50/569789350.db2.gz DZNLHDDNFSXSSJ-CJJGVWJISA-N 1 2 485.584 5.083 50 30 JKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000102996062 569830897 /nfs/dbraw/zinc/83/08/97/569830897.db2.gz YCFJUMBMEUBAII-NDEPHWFRSA-N 1 2 499.696 5.256 50 30 JKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000102996062 569830898 /nfs/dbraw/zinc/83/08/98/569830898.db2.gz YCFJUMBMEUBAII-NDEPHWFRSA-N 1 2 499.696 5.256 50 30 JKEALO O=C(CCCCCCC(=O)N/[NH+]=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO ZINC000142455020 569867526 /nfs/dbraw/zinc/86/75/26/569867526.db2.gz KXWWYFKVBFUVIZ-SGWCAAJKSA-N 1 2 458.562 5.453 50 30 in-vitro JKEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000226758970 570038343 /nfs/dbraw/zinc/03/83/43/570038343.db2.gz DVWVHUFWUVUVRW-HYOGKJQXSA-N 1 2 467.569 5.103 50 30 JKEALO CCOc1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C(=O)N2CC)cc1 ZINC000252596382 570084553 /nfs/dbraw/zinc/08/45/53/570084553.db2.gz CIUZOJQTONIXEF-ZQWONFHDSA-N 1 2 488.657 6.183 50 30 JKEALO COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C(=O)N2C)cc1 ZINC000252597554 570084654 /nfs/dbraw/zinc/08/46/54/570084654.db2.gz CSOQHJDFKDKUQQ-ZCDVQNCZSA-N 1 2 488.613 5.181 50 30 JKEALO COc1cc(C=Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc(Br)c1O ZINC000252605128 570085443 /nfs/dbraw/zinc/08/54/43/570085443.db2.gz GGCGZVAYUAHMAZ-UHFFFAOYSA-N 1 2 482.403 5.405 50 30 JKEALO COc1cc(C=Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc(Br)c1O ZINC000252605128 570085444 /nfs/dbraw/zinc/08/54/44/570085444.db2.gz GGCGZVAYUAHMAZ-UHFFFAOYSA-N 1 2 482.403 5.405 50 30 JKEALO Cc1cccc(C)c1N=C1[NH+]=C(N2CCOCC2)N(c2cccc(C(F)(F)F)c2)C12CCCC2 ZINC000252642378 570090590 /nfs/dbraw/zinc/09/05/90/570090590.db2.gz ZLVVJBMEPODZKL-UHFFFAOYSA-N 1 2 470.539 5.873 50 30 JKEALO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1[NH+]1CCSCC1 ZINC000015861729 125185023 /nfs/dbraw/zinc/18/50/23/125185023.db2.gz AMKBXAJTJIENQI-DZQIITJFSA-N 1 2 478.731 5.517 50 30 JKEALO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc([NH+]2CCCCC2)cc1C(F)(F)F ZINC000003633434 194344899 /nfs/dbraw/zinc/34/48/99/194344899.db2.gz WSPAGELFGXPVLS-IBBHUPRXSA-N 1 2 477.490 6.133 50 30 JKEALO O=S(=O)(N=C(Nc1ccc([NH+]2CCCCC2)cc1)c1ccccc1Cl)c1cccs1 ZINC000012599669 195045168 /nfs/dbraw/zinc/04/51/68/195045168.db2.gz RNRUIGZUSBDQKA-UHFFFAOYSA-N 1 2 460.024 5.639 50 30 JKEALO CC(C)c1cccc(C(C)C)c1NC(=O)CO[NH+]=C(N)c1cccc(OCc2cccnc2)c1 ZINC000058008808 195361798 /nfs/dbraw/zinc/36/17/98/195361798.db2.gz XEQANEGZTMZQDV-UHFFFAOYSA-N 1 2 460.578 5.183 50 30 JKEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368636 130122112 /nfs/dbraw/zinc/12/21/12/130122112.db2.gz ZSTWTLZVWMVKNI-CZNAVJSXSA-N 1 2 487.600 5.306 50 30 JKEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368636 130122115 /nfs/dbraw/zinc/12/21/15/130122115.db2.gz ZSTWTLZVWMVKNI-CZNAVJSXSA-N 1 2 487.600 5.306 50 30 JKEALO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(Cl)c3)=[NH+]C)C2=O)cc1 ZINC000102845370 130321480 /nfs/dbraw/zinc/32/14/80/130321480.db2.gz SGWGVPFDBKGZAK-NRFANRHFSA-N 1 2 474.026 5.571 50 30 JKEALO CC(=[NH+]Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(N)cc1 ZINC000012343293 518463401 /nfs/dbraw/zinc/46/34/01/518463401.db2.gz CKVSHSVVYDPAGV-MUFRIFMGSA-N 1 2 458.363 5.991 50 30 JKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009334210 519021113 /nfs/dbraw/zinc/02/11/13/519021113.db2.gz HEPNMDVAXRCMFM-SANMLTNESA-N 1 2 485.584 5.240 50 30 JKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009334210 519021116 /nfs/dbraw/zinc/02/11/16/519021116.db2.gz HEPNMDVAXRCMFM-SANMLTNESA-N 1 2 485.584 5.240 50 30 JKEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000004019669 519050194 /nfs/dbraw/zinc/05/01/94/519050194.db2.gz SQMILJSRUFASAH-VWLOTQADSA-N 1 2 483.568 5.595 50 30 JKEALO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C2CCCCC2)[C@H]1[NH+]1CCSCC1 ZINC000015861720 520244471 /nfs/dbraw/zinc/24/44/71/520244471.db2.gz XSROLGMDVRMGAD-BQONFIEISA-N 1 2 469.642 6.028 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2 ZINC000020647133 520496175 /nfs/dbraw/zinc/49/61/75/520496175.db2.gz JWJPURDHOFIAMT-MYYYXRDXSA-N 1 2 469.578 5.436 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)ccc1OC)O2 ZINC000020650429 520496698 /nfs/dbraw/zinc/49/66/98/520496698.db2.gz DDMWHQORXQZJRD-HAHDFKILSA-N 1 2 488.422 6.182 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2 ZINC000020650842 520497239 /nfs/dbraw/zinc/49/72/39/520497239.db2.gz CRCBCJHQJNLBSR-RRAHZORUSA-N 1 2 455.598 7.078 50 30 JKEALO CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(I)cc2)Nc2[nH+]c3ccccc3n21 ZINC000016606892 520826725 /nfs/dbraw/zinc/82/67/25/520826725.db2.gz QOGYYVVNFJGFBN-JOCHJYFZSA-N 1 2 491.332 5.922 50 30 JKEALO CCCc1c(C(=O)ONC(=[NH2+])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccccc1 ZINC000012340310 521336574 /nfs/dbraw/zinc/33/65/74/521336574.db2.gz IWJPJRFDTGEOJF-UHFFFAOYSA-N 1 2 484.400 5.340 50 30 JKEALO COc1c2c(cc3c1[C@@H](C#CCN1c4ccccc4Sc4ccc(Cl)cc41)[N@H+](C)CC3)OCO2 ZINC000020411106 521884265 /nfs/dbraw/zinc/88/42/65/521884265.db2.gz SEBLGYXKKCWBRU-HXUWFJFHSA-N 1 2 491.012 5.913 50 30 biogenic JKEALO COc1c2c(cc3c1[C@@H](C#CCN1c4ccccc4Sc4ccc(Cl)cc41)[N@@H+](C)CC3)OCO2 ZINC000020411106 521884275 /nfs/dbraw/zinc/88/42/75/521884275.db2.gz SEBLGYXKKCWBRU-HXUWFJFHSA-N 1 2 491.012 5.913 50 30 biogenic JKEALO CC[C@H](c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1Cc1ccccc1)[NH+](C)C ZINC000009672624 522978107 /nfs/dbraw/zinc/97/81/07/522978107.db2.gz ZEXUGPROHFBCOV-QADUPLGGSA-N 1 2 489.689 5.312 50 30 JKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000020647969 523305895 /nfs/dbraw/zinc/30/58/95/523305895.db2.gz OAMNMKOFZPJRSV-SACGZBECSA-N 1 2 460.574 5.470 50 30 JKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)c2cc(OC)ccc21 ZINC000020648381 523306144 /nfs/dbraw/zinc/30/61/44/523306144.db2.gz SGRIDURZBZHTAS-MZJWZYIUSA-N 1 2 468.553 5.624 50 30 JKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)c2cc(OC)ccc21 ZINC000020648381 523306150 /nfs/dbraw/zinc/30/61/50/523306150.db2.gz SGRIDURZBZHTAS-MZJWZYIUSA-N 1 2 468.553 5.624 50 30 JKEALO COc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(Cl)cc3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000015660029 524391639 /nfs/dbraw/zinc/39/16/39/524391639.db2.gz ZVZFIBNMLLOJAG-QHCPKHFHSA-N 1 2 494.016 5.234 50 30 JKEALO COc1ccc(N2CC[NH+](C/C(=N/OC(=O)c3cccc(C(F)(F)F)c3)c3ccccc3)CC2)cc1 ZINC000032914615 524420636 /nfs/dbraw/zinc/42/06/36/524420636.db2.gz PHMACSOTHOSEQO-GDWJVWIDSA-N 1 2 497.517 5.097 50 30 JKEALO Cc1ccc(Cl)cc1/N=C1\c2ccccc2N(C[NH+]2CCC(Cc3ccccc3)CC2)C1=O ZINC000016311777 524720910 /nfs/dbraw/zinc/72/09/10/524720910.db2.gz HGOXUXHBGJQPOI-KDJFERLWSA-N 1 2 458.005 6.028 50 30 JKEALO C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000020648339 524884406 /nfs/dbraw/zinc/88/44/06/524884406.db2.gz ZIQZLVSIQXOILV-NYSPCTSCSA-N 1 2 455.938 5.006 50 30 JKEALO Cc1cc(O)c(C[NH+]2C[C@@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020648203 525319015 /nfs/dbraw/zinc/31/90/15/525319015.db2.gz CTESZPLXFKTHCM-KPNMMZSSSA-N 1 2 496.401 6.303 50 30 JKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009359897 525515807 /nfs/dbraw/zinc/51/58/07/525515807.db2.gz RQIXNEJKCOSJME-NIYFSFCBSA-N 1 2 499.611 5.173 50 30 JKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009359897 525515812 /nfs/dbraw/zinc/51/58/12/525515812.db2.gz RQIXNEJKCOSJME-NIYFSFCBSA-N 1 2 499.611 5.173 50 30 JKEALO COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C1=O)cn2C ZINC000020646714 525597148 /nfs/dbraw/zinc/59/71/48/525597148.db2.gz ZLRZQFAKPQVGFC-KBKYJPHKSA-N 1 2 462.590 5.623 50 30 JKEALO Clc1ccc(N[NH+]=Cc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)c(Cl)c1 ZINC000009281176 526954124 /nfs/dbraw/zinc/95/41/24/526954124.db2.gz ZOXKMFYQPSOMFS-NGUGDGFLSA-N 1 2 485.418 7.795 50 30 JKEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1 ZINC000016677591 527030356 /nfs/dbraw/zinc/03/03/56/527030356.db2.gz ATRYLLAHELVEEC-NRFANRHFSA-N 1 2 467.953 5.322 50 30 JKEALO CC[NH+]=C(Nc1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000102846389 535422476 /nfs/dbraw/zinc/42/24/76/535422476.db2.gz DNNXPKMMPDAJBR-QGZVFWFLSA-N 1 2 480.815 5.073 50 30 JKEALO C[N@@H+]1CCc2c(sc(/N=C/c3cc(Cl)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000001307525 553941155 /nfs/dbraw/zinc/94/11/55/553941155.db2.gz VGTHVRZXPMJUFA-NUGSKGIGSA-N 1 2 485.831 5.563 50 30 JKEALO C[N@H+]1CCc2c(sc(/N=C/c3cc(Cl)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000001307525 553941159 /nfs/dbraw/zinc/94/11/59/553941159.db2.gz VGTHVRZXPMJUFA-NUGSKGIGSA-N 1 2 485.831 5.563 50 30 JKEALO Cc1ccccc1[C@@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1/C=[NH+]/CCc1c[nH]c2ccccc12 ZINC000001883245 554000377 /nfs/dbraw/zinc/00/03/77/554000377.db2.gz UYCLULDSKHJOAF-CKSJUWBYSA-N 1 2 494.638 8.356 50 30 JKEALO CCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000001905752 554002385 /nfs/dbraw/zinc/00/23/85/554002385.db2.gz FQWAPWFXOLJZRU-UHFFFAOYSA-N 1 2 495.259 6.849 50 30 JKEALO Cc1ccc([C@H]2c3ccccc3OC(c3cccs3)=C2/C=[NH+]/CCc2c[nH]c3ccccc23)cc1 ZINC000002270223 554126502 /nfs/dbraw/zinc/12/65/02/554126502.db2.gz OVHDXYXMRYXKNF-PLFABGOGSA-N 1 2 474.629 7.787 50 30 JKEALO Cc1ccc([C@H]2c3ccccc3OC(c3ccccc3)=C2/C=[NH+]/CCc2c[nH]c3ccccc23)cc1 ZINC000002293883 554136812 /nfs/dbraw/zinc/13/68/12/554136812.db2.gz ZPRDEGOHTDXJIY-UDRUIPQISA-N 1 2 468.600 7.725 50 30 JKEALO CC(C)(C)c1cc(/C=N/CC/[NH+]=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O ZINC000002319473 554146666 /nfs/dbraw/zinc/14/66/66/554146666.db2.gz YPVQVQMVNWXLTB-ZXHXELASSA-N 1 2 492.748 7.826 50 30 JKEALO CC[N@H+](CCCNC(=O)c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)c1ccccc1 ZINC000002959573 554413322 /nfs/dbraw/zinc/41/33/22/554413322.db2.gz GCKRZHMWEIESHB-UHFFFAOYSA-N 1 2 455.587 5.546 50 30 JKEALO CC[N@@H+](CCCNC(=O)c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)c1ccccc1 ZINC000002959573 554413325 /nfs/dbraw/zinc/41/33/25/554413325.db2.gz GCKRZHMWEIESHB-UHFFFAOYSA-N 1 2 455.587 5.546 50 30 JKEALO CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(OC)c3)=[NH+]CC)C2=O)cc1 ZINC000008396363 554571169 /nfs/dbraw/zinc/57/11/69/554571169.db2.gz INJOTUAQTBNYJJ-HSZRJFAPSA-N 1 2 483.634 5.317 50 30 JKEALO CCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)C[NH+]1CCOCC1 ZINC000008398476 554573250 /nfs/dbraw/zinc/57/32/50/554573250.db2.gz LJZBSFOCNWBHGZ-RUZDIDTESA-N 1 2 466.707 5.334 50 30 JKEALO CCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)C[NH+]1CCOCC1 ZINC000008398468 554573270 /nfs/dbraw/zinc/57/32/70/554573270.db2.gz LJZBSFOCNWBHGZ-VWLOTQADSA-N 1 2 466.707 5.334 50 30 JKEALO CN(C)c1ccc(/C=[NH+]/Nc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C(C)(C)C)C4)cc1 ZINC000008431854 554585047 /nfs/dbraw/zinc/58/50/47/554585047.db2.gz ZXMKACKUCWUVQA-UZOOHMMHSA-N 1 2 499.684 6.110 50 30 JKEALO C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2/[NH+]=C/c1cc(Br)ccc1O ZINC000008789143 554681461 /nfs/dbraw/zinc/68/14/61/554681461.db2.gz HRXCHYCHNSDAKH-COUYQLIHSA-N 1 2 458.484 7.375 50 30 biogenic JKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008934705 554829247 /nfs/dbraw/zinc/82/92/47/554829247.db2.gz OTEBIGSETVLMLG-SANMLTNESA-N 1 2 499.611 5.414 50 30 JKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008934705 554829250 /nfs/dbraw/zinc/82/92/50/554829250.db2.gz OTEBIGSETVLMLG-SANMLTNESA-N 1 2 499.611 5.414 50 30 JKEALO c1cc(/[NH+]=C2\C=CC3=N[C@]45CCCC[C@H]4CC4=C(CCCC4)N5C3=C2)cc2c1SC1=NCCN21 ZINC000008951163 554833711 /nfs/dbraw/zinc/83/37/11/554833711.db2.gz YEKQMOWNYIAEQQ-DCESVJPSSA-N 1 2 467.642 6.369 50 30 JKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccco3)cc2)c1 ZINC000009464099 555235330 /nfs/dbraw/zinc/23/53/30/555235330.db2.gz LSBDIZHXRNNJGW-AREMUKBSSA-N 1 2 497.551 5.032 50 30 JKEALO C[N@H+](CC(=O)Nc1ccccc1C#N)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000009468060 555246742 /nfs/dbraw/zinc/24/67/42/555246742.db2.gz IRJMEPJBVPHDAX-UHFFFAOYSA-N 1 2 455.949 5.135 50 30 JKEALO C[N@@H+](CC(=O)Nc1ccccc1C#N)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000009468060 555246744 /nfs/dbraw/zinc/24/67/44/555246744.db2.gz IRJMEPJBVPHDAX-UHFFFAOYSA-N 1 2 455.949 5.135 50 30 JKEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000009644238 555357099 /nfs/dbraw/zinc/35/70/99/555357099.db2.gz OQJPRBQLPXNDJU-OAQYLSRUSA-N 1 2 459.575 5.003 50 30 JKEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000009644238 555357102 /nfs/dbraw/zinc/35/71/02/555357102.db2.gz OQJPRBQLPXNDJU-OAQYLSRUSA-N 1 2 459.575 5.003 50 30 JKEALO CCOC(=O)c1c(/N=C/c2cc(Br)ccc2O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000013576125 555514915 /nfs/dbraw/zinc/51/49/15/555514915.db2.gz OBRHGWACSDMRTO-LGJNPRDNSA-N 1 2 499.430 5.702 50 30 JKEALO CCOC(=O)c1c(/N=C/c2cc(Br)ccc2O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000013576125 555514918 /nfs/dbraw/zinc/51/49/18/555514918.db2.gz OBRHGWACSDMRTO-LGJNPRDNSA-N 1 2 499.430 5.702 50 30 JKEALO CC(C)Cc1nc(N2CC[NH+](CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000013609660 555533107 /nfs/dbraw/zinc/53/31/07/555533107.db2.gz GSBIQRWGQVFCKD-UHFFFAOYSA-N 1 2 493.655 5.127 50 30 JKEALO COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC[NH+]3CCOCC3)c2C#N)cc1OC ZINC000020028368 555603725 /nfs/dbraw/zinc/60/37/25/555603725.db2.gz CYCHXDYLJWHLNB-UHFFFAOYSA-N 1 2 475.614 5.037 50 30 JKEALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335333 556044516 /nfs/dbraw/zinc/04/45/16/556044516.db2.gz POGVTYMQYLSIST-MHZLTWQESA-N 1 2 474.004 5.236 50 30 JKEALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335334 556044526 /nfs/dbraw/zinc/04/45/26/556044526.db2.gz POGVTYMQYLSIST-HHHXNRCGSA-N 1 2 474.004 5.236 50 30 JKEALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023336032 556045744 /nfs/dbraw/zinc/04/57/44/556045744.db2.gz IQSFJJHZIPNUNL-MHZLTWQESA-N 1 2 489.019 5.628 50 30 JKEALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023336033 556045816 /nfs/dbraw/zinc/04/58/16/556045816.db2.gz IQSFJJHZIPNUNL-HHHXNRCGSA-N 1 2 489.019 5.628 50 30 JKEALO C[N@@H+]1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000019816094 556382965 /nfs/dbraw/zinc/38/29/65/556382965.db2.gz LQOZPXCKIBXALM-UHFFFAOYSA-N 1 2 484.444 5.407 50 30 JKEALO C[N@H+]1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000019816094 556382967 /nfs/dbraw/zinc/38/29/67/556382967.db2.gz LQOZPXCKIBXALM-UHFFFAOYSA-N 1 2 484.444 5.407 50 30 JKEALO CCOc1ccc([NH+]=C(NCCc2c[nH]c3ccccc23)NC(=O)CCc2ccccc2)cc1 ZINC000032943140 556553630 /nfs/dbraw/zinc/55/36/30/556553630.db2.gz SPLCFMOZKVAPHC-UHFFFAOYSA-N 1 2 454.574 5.976 50 30 JKEALO Cc1cccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CC[NH+](Cc3cccc(F)c3)CC2)c1 ZINC000032946201 556560815 /nfs/dbraw/zinc/56/08/15/556560815.db2.gz WAZHDFXAENBUIM-UHFFFAOYSA-N 1 2 458.581 5.177 50 30 JKEALO Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)cc2)N2CC[NH+](Cc3cccc(F)c3)CC2)c1 ZINC000032946304 556561416 /nfs/dbraw/zinc/56/14/16/556561416.db2.gz YZNHCXBSWCOVQI-UHFFFAOYSA-N 1 2 462.544 5.008 50 30 JKEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@@H+](C)[C@H](C)c2nc3ccccc3s2)c1C#N ZINC000057273956 569595509 /nfs/dbraw/zinc/59/55/09/569595509.db2.gz VOHMEQXQXXXFLZ-QGZVFWFLSA-N 1 2 463.632 5.328 50 30 JKEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+](C)[C@H](C)c2nc3ccccc3s2)c1C#N ZINC000057273956 569595511 /nfs/dbraw/zinc/59/55/11/569595511.db2.gz VOHMEQXQXXXFLZ-QGZVFWFLSA-N 1 2 463.632 5.328 50 30 JKEALO Cc1ccc(-c2nc3sc(N4CC[NH+](Cc5ccc(C#N)cc5)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746738 569625684 /nfs/dbraw/zinc/62/56/84/569625684.db2.gz DTCWJOWIUHALED-UHFFFAOYSA-N 1 2 497.672 5.315 50 30 JKEALO N#Cc1ccc(C[NH+]2CCN(c3nn4c(nc(-c5ccccc5)c4NC4CCCC4)s3)CC2)cc1 ZINC000064746749 569625759 /nfs/dbraw/zinc/62/57/59/569625759.db2.gz HYXQYKLVSRPAQW-UHFFFAOYSA-N 1 2 483.645 5.006 50 30 JKEALO Cc1ccc(-c2nc3sc(N4CC[NH+](Cc5cccc(C#N)c5)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746740 569625804 /nfs/dbraw/zinc/62/58/04/569625804.db2.gz UVKRQKNSUHWWGB-UHFFFAOYSA-N 1 2 497.672 5.315 50 30 JKEALO CC(C)(C)Nc1c(-c2cccc(F)c2)nc2sc(N3CC[NH+](Cc4cccc(C#N)c4)CC3)nn21 ZINC000064746783 569625815 /nfs/dbraw/zinc/62/58/15/569625815.db2.gz DRNARRQCAMYYTJ-UHFFFAOYSA-N 1 2 489.624 5.001 50 30 JKEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)n2)CC1 ZINC000034717254 569652088 /nfs/dbraw/zinc/65/20/88/569652088.db2.gz PTLSHDYRNKLISX-UHFFFAOYSA-N 1 2 488.440 5.640 50 30 JKEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccccc4Cl)cc3Cl)n2)CC1 ZINC000034717489 569652131 /nfs/dbraw/zinc/65/21/31/569652131.db2.gz YCYRHKWSLGJKOW-UHFFFAOYSA-N 1 2 488.440 5.640 50 30 JKEALO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000094979091 569721459 /nfs/dbraw/zinc/72/14/59/569721459.db2.gz YPJIXVIHRPTUOE-RUZDIDTESA-N 1 2 491.563 5.116 50 30 JKEALO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000094979091 569721460 /nfs/dbraw/zinc/72/14/60/569721460.db2.gz YPJIXVIHRPTUOE-RUZDIDTESA-N 1 2 491.563 5.116 50 30 JKEALO CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Sc3ccccc3N2C(=[NH2+])Nc2ccccc2)cc1 ZINC000096580041 569741703 /nfs/dbraw/zinc/74/17/03/569741703.db2.gz YGHHLMAXYINNPS-NDEPHWFRSA-N 1 2 497.664 7.429 50 30 JKEALO CC1(C)CC(=O)C2=C(C1)Sc1ccccc1N(C(=[NH2+])Nc1ccccc1)[C@H]2c1ccc(Cl)cc1 ZINC000096602564 569742680 /nfs/dbraw/zinc/74/26/80/569742680.db2.gz BRXLFFCFDWRSKW-SANMLTNESA-N 1 2 488.056 7.683 50 30 JKEALO C[NH+](C)c1ccc(-n2cccc2/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 ZINC000096793076 569743086 /nfs/dbraw/zinc/74/30/86/569743086.db2.gz IGLARKWQZKOTRS-AJGXWLHTSA-N 1 2 468.582 5.941 50 30 JKEALO CCCCOc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100178661 569754890 /nfs/dbraw/zinc/75/48/90/569754890.db2.gz YNQMJZYTLWBMQX-NHQGMKOOSA-N 1 2 481.640 6.245 50 30 JKEALO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316440 569763133 /nfs/dbraw/zinc/76/31/33/569763133.db2.gz DWGFRUGOAZKTAF-XMMPIXPASA-N 1 2 471.601 6.149 50 30 JKEALO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316440 569763134 /nfs/dbraw/zinc/76/31/34/569763134.db2.gz DWGFRUGOAZKTAF-XMMPIXPASA-N 1 2 471.601 6.149 50 30 JKEALO CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)C[NH+]1CCOCC1 ZINC000101018315 569779609 /nfs/dbraw/zinc/77/96/09/569779609.db2.gz LYHHVWCLCVTKIG-HHHXNRCGSA-N 1 2 494.761 6.114 50 30 JKEALO O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000049629677 569849864 /nfs/dbraw/zinc/84/98/64/569849864.db2.gz TXCBEXOSHUQRNL-GDLZYMKVSA-N 1 2 464.565 6.490 50 30 JKEALO c1ccc(/[NH+]=C2/C=CC3=N[C@]45CCCC[C@H]4[C@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000105314985 569852817 /nfs/dbraw/zinc/85/28/17/569852817.db2.gz ORCOQVONIHTFKF-QAKPGMJFSA-N 1 2 467.616 7.694 50 30 JKEALO O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(/C=[NH+]\Cc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000230056899 570044130 /nfs/dbraw/zinc/04/41/30/570044130.db2.gz QFPRWPITGMNGQQ-TYMWITKFSA-N 1 2 468.556 5.508 50 30 JKEALO CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C(=O)N2CC)cc1 ZINC000252596381 570084520 /nfs/dbraw/zinc/08/45/20/570084520.db2.gz CIUZOJQTONIXEF-GGNNGZDKSA-N 1 2 488.657 6.183 50 30 JKEALO c1ccc([NH+]=C2C=CC3=N[C@]4(c5ccccc5)C[C@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000252679917 570094349 /nfs/dbraw/zinc/09/43/49/570094349.db2.gz SXLNDPHCVCMBHL-GUZYMRFCSA-N 1 2 489.622 8.051 50 30 JKEALO c1ccc([NH+]=C2C=CC3=N[C@@]4(c5ccccc5)C[C@@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000252679919 570094370 /nfs/dbraw/zinc/09/43/70/570094370.db2.gz SXLNDPHCVCMBHL-WJVKJDHCSA-N 1 2 489.622 8.051 50 30 JKEALO N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)cc1 ZINC000001033510 194006146 /nfs/dbraw/zinc/00/61/46/194006146.db2.gz AZFRJZFBJXGHHK-UHFFFAOYSA-N 1 2 467.978 5.795 50 30 JKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102515189 130168587 /nfs/dbraw/zinc/16/85/87/130168587.db2.gz DAOKPFGURPQGTA-CJJGVWJISA-N 1 2 487.600 5.307 50 30 JKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102515189 130168590 /nfs/dbraw/zinc/16/85/90/130168590.db2.gz DAOKPFGURPQGTA-CJJGVWJISA-N 1 2 487.600 5.307 50 30 JKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102515182 130168702 /nfs/dbraw/zinc/16/87/02/130168702.db2.gz DAOKPFGURPQGTA-CZNAVJSXSA-N 1 2 487.600 5.307 50 30 JKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102515182 130168703 /nfs/dbraw/zinc/16/87/03/130168703.db2.gz DAOKPFGURPQGTA-CZNAVJSXSA-N 1 2 487.600 5.307 50 30 JKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770851 130295517 /nfs/dbraw/zinc/29/55/17/130295517.db2.gz PRYFFHBBNMFPEQ-NKHPTUSLSA-N 1 2 499.611 5.016 50 30 JKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770851 130295519 /nfs/dbraw/zinc/29/55/19/130295519.db2.gz PRYFFHBBNMFPEQ-NKHPTUSLSA-N 1 2 499.611 5.016 50 30 JKEALO C(=N/N(c1ccccc1)c1ccccc1)\c1ccc(/C=[NH+]/N(c2ccccc2)c2ccccc2)cc1 ZINC000005105882 518376439 /nfs/dbraw/zinc/37/64/39/518376439.db2.gz GGDGVIVVIHUAPF-BCEWYCLDSA-N 1 2 466.588 8.031 50 30 JKEALO CC(C)(C)C(=O)ONC(=[NH2+])c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1 ZINC000012369604 518593381 /nfs/dbraw/zinc/59/33/81/518593381.db2.gz GGWIMCTXVIIUMT-UHFFFAOYSA-N 1 2 461.565 5.075 50 30 JKEALO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308372 518987837 /nfs/dbraw/zinc/98/78/37/518987837.db2.gz DPZMZRHNTDNCHI-DEOSSOPVSA-N 1 2 473.573 5.132 50 30 JKEALO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308372 518987847 /nfs/dbraw/zinc/98/78/47/518987847.db2.gz DPZMZRHNTDNCHI-DEOSSOPVSA-N 1 2 473.573 5.132 50 30 JKEALO CC(C)(C)c1cc(Cl)c(O)c(N=CC2=CC(=[NH+]Nc3cccc(Br)c3)C=CC2=O)c1 ZINC000009246259 518998017 /nfs/dbraw/zinc/99/80/17/518998017.db2.gz WEDZHZBGLLGNCJ-AFDPEFSASA-N 1 2 486.797 7.977 50 30 JKEALO C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000012523869 519154606 /nfs/dbraw/zinc/15/46/06/519154606.db2.gz UZPZFRKTOVFYMP-UHFFFAOYSA-N 1 2 465.003 5.904 50 30 JKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2)CC(C)C ZINC000020648209 519717654 /nfs/dbraw/zinc/71/76/54/519717654.db2.gz HIRDJUSLLLVNGN-MYKKPKGFSA-N 1 2 498.417 6.631 50 30 JKEALO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C2CCCCC2)[C@@H]1[NH+]1CCSCC1 ZINC000015861719 520246171 /nfs/dbraw/zinc/24/61/71/520246171.db2.gz XSROLGMDVRMGAD-GNOYWZPDSA-N 1 2 469.642 6.028 50 30 JKEALO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)[C@H]1[NH+]1CCSCC1 ZINC000015861724 520246284 /nfs/dbraw/zinc/24/62/84/520246284.db2.gz GOYJWCNJPQKYFE-ZLOUITSBSA-N 1 2 498.039 6.680 50 30 JKEALO CCOc1ccc(NC(=[NH+]CCc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000015660041 520856367 /nfs/dbraw/zinc/85/63/67/520856367.db2.gz NDNMBGHTWRBOEX-DEOSSOPVSA-N 1 2 491.588 5.110 50 30 JKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020650778 521647787 /nfs/dbraw/zinc/64/77/87/521647787.db2.gz JEIOHZODTPVFGY-NHDPSOOVSA-N 1 2 488.378 5.259 50 30 JKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cc3cc(Br)ccc3o1)O2 ZINC000020625307 521649459 /nfs/dbraw/zinc/64/94/59/521649459.db2.gz GONXVFQGWPEASW-LPYMAVHISA-N 1 2 470.363 6.139 50 30 JKEALO COc1c2c(cc3c1[C@H](C#CCN1c4ccccc4Sc4ccccc41)[N@H+](C)CC3)OCO2 ZINC000020411806 521889357 /nfs/dbraw/zinc/88/93/57/521889357.db2.gz DTZOGFSUESRHCE-NRFANRHFSA-N 1 2 456.567 5.259 50 30 biogenic JKEALO COc1c2c(cc3c1[C@H](C#CCN1c4ccccc4Sc4ccccc41)[N@@H+](C)CC3)OCO2 ZINC000020411806 521889361 /nfs/dbraw/zinc/88/93/61/521889361.db2.gz DTZOGFSUESRHCE-NRFANRHFSA-N 1 2 456.567 5.259 50 30 biogenic JKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)c2cc(OC)ccc21 ZINC000020647555 523304041 /nfs/dbraw/zinc/30/40/41/523304041.db2.gz OAIYMNINIDQUMT-KKMKTNMSSA-N 1 2 476.617 6.106 50 30 JKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000020647966 523304904 /nfs/dbraw/zinc/30/49/04/523304904.db2.gz OAMNMKOFZPJRSV-FDHDQLLYSA-N 1 2 460.574 5.470 50 30 JKEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020648862 523343411 /nfs/dbraw/zinc/34/34/11/523343411.db2.gz BTKJIDUBIQBQEB-CFRMEGHHSA-N 1 2 490.353 6.149 50 30 JKEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020648862 523343420 /nfs/dbraw/zinc/34/34/20/523343420.db2.gz BTKJIDUBIQBQEB-CFRMEGHHSA-N 1 2 490.353 6.149 50 30 JKEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Br)O2 ZINC000020624825 523343471 /nfs/dbraw/zinc/34/34/71/523343471.db2.gz KZPHBUOXVRUCGP-XKZIYDEJSA-N 1 2 450.332 5.403 50 30 JKEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Br)O2 ZINC000020624825 523343477 /nfs/dbraw/zinc/34/34/77/523343477.db2.gz KZPHBUOXVRUCGP-XKZIYDEJSA-N 1 2 450.332 5.403 50 30 JKEALO C[N@@H+]1Cc2c(c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc2N2CCOCC2)CC1(C)C ZINC000012384529 524027247 /nfs/dbraw/zinc/02/72/47/524027247.db2.gz LXWVGFIJAOPRHY-UHFFFAOYSA-N 1 2 477.461 5.155 50 30 JKEALO C[N@H+]1Cc2c(c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc2N2CCOCC2)CC1(C)C ZINC000012384529 524027248 /nfs/dbraw/zinc/02/72/48/524027248.db2.gz LXWVGFIJAOPRHY-UHFFFAOYSA-N 1 2 477.461 5.155 50 30 JKEALO COc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000015658830 524392852 /nfs/dbraw/zinc/39/28/52/524392852.db2.gz NIYQWXCGPCYAIY-QFIPXVFZSA-N 1 2 497.979 5.330 50 30 JKEALO Cc1cc(C)cc(NC(=NC(=O)c2ccc(Cl)cc2)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729032 524410228 /nfs/dbraw/zinc/41/02/28/524410228.db2.gz JUZZBUDZIPCWOA-UHFFFAOYSA-N 1 2 478.999 5.522 50 30 JKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009374542 524976447 /nfs/dbraw/zinc/97/64/47/524976447.db2.gz RQIXNEJKCOSJME-SIBVEZHUSA-N 1 2 499.611 5.173 50 30 JKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009374542 524976458 /nfs/dbraw/zinc/97/64/58/524976458.db2.gz RQIXNEJKCOSJME-SIBVEZHUSA-N 1 2 499.611 5.173 50 30 JKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009359890 525515029 /nfs/dbraw/zinc/51/50/29/525515029.db2.gz RQIXNEJKCOSJME-BCHFMIIMSA-N 1 2 499.611 5.173 50 30 JKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009359890 525515038 /nfs/dbraw/zinc/51/50/38/525515038.db2.gz RQIXNEJKCOSJME-BCHFMIIMSA-N 1 2 499.611 5.173 50 30 JKEALO COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C1=O)cn2C ZINC000020646466 525598701 /nfs/dbraw/zinc/59/87/01/525598701.db2.gz QKPDWGYZXFACBT-LGJNPRDNSA-N 1 2 454.526 5.141 50 30 JKEALO COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C1=O)cn2C ZINC000020646466 525598710 /nfs/dbraw/zinc/59/87/10/525598710.db2.gz QKPDWGYZXFACBT-LGJNPRDNSA-N 1 2 454.526 5.141 50 30 JKEALO Cc1ccc(-n2c(N/[NH+]=C/c3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000009145010 525894298 /nfs/dbraw/zinc/89/42/98/525894298.db2.gz USCKEYWCXZLBOE-JVWAILMASA-N 1 2 457.603 5.146 50 30 JKEALO c1cc(/[NH+]=C2\C=CC3=N[C@@]45CCCC[C@H]4CC4=C(CCCC4)N5C3=C2)cc2c1SC1=NCCN21 ZINC000016034441 526417038 /nfs/dbraw/zinc/41/70/38/526417038.db2.gz YEKQMOWNYIAEQQ-PPOZDOKPSA-N 1 2 467.642 6.369 50 30 JKEALO N#Cc1ccc(N2C(=S)C3(CCCCC3)[C@@H]([NH+]3CCOCC3)/C2=N\C2CCCCC2)cc1 ZINC000015861796 526641532 /nfs/dbraw/zinc/64/15/32/526641532.db2.gz MIPFTSMBVPAGCS-OSQOMCJFSA-N 1 2 450.652 5.088 50 30 JKEALO [NH2+]=C(NOC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1cccc(C(F)(F)F)c1 ZINC000012369004 526805483 /nfs/dbraw/zinc/80/54/83/526805483.db2.gz DCORTDBPPWPWJI-UHFFFAOYSA-N 1 2 458.383 5.930 50 30 JKEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000000702955 553761681 /nfs/dbraw/zinc/76/16/81/553761681.db2.gz DRWORYJWODYSPZ-QFIPXVFZSA-N 1 2 496.350 5.605 50 30 JKEALO Cc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1Br ZINC000001065937 553903687 /nfs/dbraw/zinc/90/36/87/553903687.db2.gz LXHOLLDZCSBCCO-PNHLSOANSA-N 1 2 460.375 5.241 50 30 JKEALO Cc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1Br ZINC000001065937 553903689 /nfs/dbraw/zinc/90/36/89/553903689.db2.gz LXHOLLDZCSBCCO-PNHLSOANSA-N 1 2 460.375 5.241 50 30 JKEALO Clc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)cc1Cl ZINC000001878403 554000059 /nfs/dbraw/zinc/00/00/59/554000059.db2.gz LFLTYAAVNDMFCO-UJFSRXSUSA-N 1 2 472.169 7.980 50 30 JKEALO Cc1ccccc1[C@H]1c2ccccc2OC(c2cccs2)=C1/C=[NH+]/CCc1c[nH]c2ccccc12 ZINC000002054385 554012816 /nfs/dbraw/zinc/01/28/16/554012816.db2.gz HBCGQNRULNLIGK-PLFABGOGSA-N 1 2 474.629 7.787 50 30 JKEALO Cc1ccc([C@@H]2c3ccccc3OC(c3ccccc3)=C2/C=[NH+]/CCc2c[nH]c3ccccc23)cc1 ZINC000002293885 554136865 /nfs/dbraw/zinc/13/68/65/554136865.db2.gz ZPRDEGOHTDXJIY-IWBJQXMWSA-N 1 2 468.600 7.725 50 30 JKEALO CCCCCCCCCCCCCCCCCC(=O)Nc1c(C)c(CC)[nH+]c2ccccc21 ZINC000008397691 554572629 /nfs/dbraw/zinc/57/26/29/554572629.db2.gz ZNNYYYRTEDNFMM-UHFFFAOYSA-N 1 2 452.727 9.306 50 30 JKEALO Cc1ccc([C@H]2C=C(c3ccccc3)OC(c3ccccc3)=C2/C=[NH+]/CCc2c[nH]c3ccccc23)cc1 ZINC000008400393 554575494 /nfs/dbraw/zinc/57/54/94/554575494.db2.gz JZSNQUQMOQBEIJ-HITNULBUSA-N 1 2 494.638 8.356 50 30 JKEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1C#N ZINC000009670499 555387198 /nfs/dbraw/zinc/38/71/98/555387198.db2.gz RCSFWGRTALFMLI-UHFFFAOYSA-N 1 2 473.602 5.046 50 30 JKEALO C[C@@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000009671021 555389263 /nfs/dbraw/zinc/38/92/63/555389263.db2.gz REJMWAFECZUJOI-HNNXBMFYSA-N 1 2 487.054 5.132 50 30 JKEALO C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000013653936 555554384 /nfs/dbraw/zinc/55/43/84/555554384.db2.gz WXVVYZNDIKTCAH-ZSDIVRTKSA-N 1 2 482.374 5.995 50 30 JKEALO C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000013653936 555554386 /nfs/dbraw/zinc/55/43/86/555554386.db2.gz WXVVYZNDIKTCAH-ZSDIVRTKSA-N 1 2 482.374 5.995 50 30 JKEALO C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000013654777 555554593 /nfs/dbraw/zinc/55/45/93/555554593.db2.gz ZIQZLVSIQXOILV-GNSIWFOTSA-N 1 2 455.938 5.006 50 30 JKEALO C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000013654777 555554596 /nfs/dbraw/zinc/55/45/96/555554596.db2.gz ZIQZLVSIQXOILV-GNSIWFOTSA-N 1 2 455.938 5.006 50 30 JKEALO CCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccccc3)=[NH+][C@@H](C)Cc3ccccc3)C2=O)cc1 ZINC000020076613 555628577 /nfs/dbraw/zinc/62/85/77/555628577.db2.gz UBRNDKFXWOYZTA-CPJSRVTESA-N 1 2 487.625 5.359 50 30 JKEALO Brc1cccc(/C=C/C=[NH+]/c2ccc3oc(-c4ccccc4Br)nc3c2)c1 ZINC000013892659 555640824 /nfs/dbraw/zinc/64/08/24/555640824.db2.gz OBGKIEKRPIUHPH-MLZQUUFASA-N 1 2 482.175 7.436 50 30 JKEALO C=CCn1c2nnc(SCc3ccccc3)n2c2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020310331 555768330 /nfs/dbraw/zinc/76/83/30/555768330.db2.gz CYQOUIDQYSMJTN-UHFFFAOYSA-N 1 2 499.665 5.142 50 30 JKEALO C=CCn1c2nnc(SCc3ccccc3)n2c2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020310331 555768331 /nfs/dbraw/zinc/76/83/31/555768331.db2.gz CYQOUIDQYSMJTN-UHFFFAOYSA-N 1 2 499.665 5.142 50 30 JKEALO N#Cc1ccccc1CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1C(F)(F)F ZINC000012136726 555914153 /nfs/dbraw/zinc/91/41/53/555914153.db2.gz IBRPVKGFAGPKOQ-UHFFFAOYSA-N 1 2 457.525 5.436 50 30 JKEALO Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)o2)cc1 ZINC000022357772 555925240 /nfs/dbraw/zinc/92/52/40/555925240.db2.gz VEKAKMSBDSCMHR-UHFFFAOYSA-N 1 2 462.553 5.147 50 30 JKEALO Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H]([NH+]3CCN(C)CC3)/C2=N/c2c(C)cc(C)cc2C)cc1 ZINC000022937255 555990070 /nfs/dbraw/zinc/99/00/70/555990070.db2.gz KVYSPCBCBJHIHJ-QWRSWDFSSA-N 1 2 472.677 5.564 50 30 JKEALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335020 556044215 /nfs/dbraw/zinc/04/42/15/556044215.db2.gz DITSWZCUAJYKKV-HHHXNRCGSA-N 1 2 474.004 5.236 50 30 JKEALO C=CCO[C@@H](C[NH+]1CCN(C(=O)c2c(C)onc2-c2ccccc2Cl)CC1)c1cccc(OC)c1 ZINC000023441184 556060377 /nfs/dbraw/zinc/06/03/77/556060377.db2.gz SDHJZNSZHDXGAQ-DEOSSOPVSA-N 1 2 496.007 5.014 50 30 JKEALO CCc1ccc(NC(=[NH+]Cc2ccc(OC)cc2)SCC(=O)Nc2c(C)cc(C)cc2C)cc1 ZINC000012565249 556062214 /nfs/dbraw/zinc/06/22/14/556062214.db2.gz ZOYQJNVJHOVHEI-UHFFFAOYSA-N 1 2 475.658 6.332 50 30 JKEALO O=C1/C(=C/c2cccc3ccccc23)C[NH+](Cc2ccccc2)C/C1=C\c1cccc2ccccc12 ZINC000024203702 556127017 /nfs/dbraw/zinc/12/70/17/556127017.db2.gz PWFFCYOZVZXQKT-OQIGUVFWSA-N 1 2 465.596 7.545 50 30 JKEALO C=CCn1c(SCc2cn3cccc(C)c3[nH+]2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000013064179 556261551 /nfs/dbraw/zinc/26/15/51/556261551.db2.gz FXORPASEHWYFHV-UHFFFAOYSA-N 1 2 458.612 5.868 50 30 JKEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1cccc(Cl)c1 ZINC000013080869 556278504 /nfs/dbraw/zinc/27/85/04/556278504.db2.gz IKDCDBLRPSOAHU-JOCHJYFZSA-N 1 2 493.972 5.102 50 30 JKEALO O=c1c(C=[NH+]CCc2c[nH]c[nH+]2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000018244261 556314774 /nfs/dbraw/zinc/31/47/74/556314774.db2.gz IDLFOTACVZPOIE-BRJLIKDPSA-N 1 2 495.033 5.106 50 30 JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(C)c3ccc(OC)cc13)O2 ZINC000028182450 556316396 /nfs/dbraw/zinc/31/63/96/556316396.db2.gz XEEQHFUOUKHVFD-YSMPRRRNSA-N 1 2 462.590 5.911 50 30 JKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000028182446 556316426 /nfs/dbraw/zinc/31/64/26/556316426.db2.gz GONXVFQGWPEASW-XKZIYDEJSA-N 1 2 470.363 6.139 50 30 JKEALO Cc1cccc(-c2nc3sc(N4CC[NH+](Cc5ccccc5C#N)CC4)nn3c2NC2CCCC2)c1 ZINC000064746753 569625738 /nfs/dbraw/zinc/62/57/38/569625738.db2.gz BZLBUZTUVQYFAZ-UHFFFAOYSA-N 1 2 497.672 5.315 50 30 JKEALO CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CC[NH+](Cc4ccc(C#N)cc4)CC3)nn21 ZINC000064746773 569625801 /nfs/dbraw/zinc/62/58/01/569625801.db2.gz VTHBSMIGXMESGO-UHFFFAOYSA-N 1 2 489.624 5.001 50 30 JKEALO Cc1cccc(-c2nc3sc(N4CC[NH+](Cc5ccccc5C#N)CC4)nn3c2NC(C)(C)C)c1 ZINC000064746811 569625948 /nfs/dbraw/zinc/62/59/48/569625948.db2.gz BSSBGFAASGAQDK-UHFFFAOYSA-N 1 2 485.661 5.171 50 30 JKEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4c(F)cccc4Cl)cc3)n2)CC1 ZINC000034717236 569652002 /nfs/dbraw/zinc/65/20/02/569652002.db2.gz OLAUERCNYXFLTJ-UHFFFAOYSA-N 1 2 471.985 5.125 50 30 JKEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)cc4)cc3Cl)n2)CC1 ZINC000034717495 569652222 /nfs/dbraw/zinc/65/22/22/569652222.db2.gz XHAIYZYCTWYYNW-UHFFFAOYSA-N 1 2 488.440 5.640 50 30 JKEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)cc4)cc3F)n2)CC1 ZINC000034723075 569652569 /nfs/dbraw/zinc/65/25/69/569652569.db2.gz VIZMKTISNHVUFH-UHFFFAOYSA-N 1 2 471.985 5.125 50 30 JKEALO CCCCCCCCCCCCCCCCCC(=O)Nc1cc(N(C)C)[nH+]c2ccccc12 ZINC000097949456 569746928 /nfs/dbraw/zinc/74/69/28/569746928.db2.gz YYVMZDYUGMHDTQ-UHFFFAOYSA-N 1 2 453.715 8.501 50 30 JKEALO CCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)ccc1O ZINC000097951404 569747414 /nfs/dbraw/zinc/74/74/14/569747414.db2.gz WMDMGCHLJBADIJ-UHFFFAOYSA-N 1 2 498.155 9.489 50 30 JKEALO CCCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C)c3)[nH+]c(C)c2C(C)C)CC1 ZINC000098021544 569749719 /nfs/dbraw/zinc/74/97/19/569749719.db2.gz OOLQLTZRWCOOPN-UHFFFAOYSA-N 1 2 450.671 6.283 50 30 JKEALO CCCCCCCCCCCCCCCCCCSCC/[NH+]=C\c1cc2ccccc2cc1O ZINC000100071060 569752450 /nfs/dbraw/zinc/75/24/50/569752450.db2.gz KVQAPAOSQYKKRV-MXNGAVTRSA-N 1 2 483.806 9.959 50 30 JKEALO Cc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1Cl ZINC000100105796 569753072 /nfs/dbraw/zinc/75/30/72/569753072.db2.gz MTUSXTQPPPJMIA-KDJFERLWSA-N 1 2 458.005 6.028 50 30 JKEALO CC[N+](CC)(CCC/C(=N\O)C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1Cl ZINC000100251258 569756317 /nfs/dbraw/zinc/75/63/17/569756317.db2.gz FNLMVSHBXJWCCA-KDJFERLWSA-O 1 2 466.045 6.243 50 30 JKEALO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccco2)Cc2cccc(OC)c2OC)o1 ZINC000036202315 569757082 /nfs/dbraw/zinc/75/70/82/569757082.db2.gz AGWSOKSGBGKCRU-UHFFFAOYSA-N 1 2 465.590 6.212 50 30 JKEALO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccco2)Cc2cccc(OC)c2OC)o1 ZINC000036202315 569757083 /nfs/dbraw/zinc/75/70/83/569757083.db2.gz AGWSOKSGBGKCRU-UHFFFAOYSA-N 1 2 465.590 6.212 50 30 JKEALO CCOc1ccc(N[NH+]=C2C=CC(=O)C(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=C2)cc1 ZINC000100469230 569761744 /nfs/dbraw/zinc/76/17/44/569761744.db2.gz YENQGRJLIDXWRH-OQCIYUAISA-N 1 2 450.411 5.469 50 30 JKEALO COc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(Cl)cc3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000100607894 569765561 /nfs/dbraw/zinc/76/55/61/569765561.db2.gz ZVZFIBNMLLOJAG-HSZRJFAPSA-N 1 2 494.016 5.234 50 30 JKEALO CCCCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)C[NH+]1CCOCC1 ZINC000101018316 569779559 /nfs/dbraw/zinc/77/95/59/569779559.db2.gz LYHHVWCLCVTKIG-MHZLTWQESA-N 1 2 494.761 6.114 50 30 JKEALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1sc3c(c1C#N)CCCCC3)[C@@H]2c1ccccc1 ZINC000037008952 569781191 /nfs/dbraw/zinc/78/11/91/569781191.db2.gz LTYALVICTXZNFE-AREMUKBSSA-N 1 2 489.710 6.407 50 30 JKEALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1sc3c(c1C#N)CCCCC3)[C@@H]2c1ccccc1 ZINC000037008952 569781192 /nfs/dbraw/zinc/78/11/92/569781192.db2.gz LTYALVICTXZNFE-AREMUKBSSA-N 1 2 489.710 6.407 50 30 JKEALO C(=[NH+]\CCc1c[nH]c2ccccc12)\C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 ZINC000102784108 569823860 /nfs/dbraw/zinc/82/38/60/569823860.db2.gz KXKOOWPJWCREGF-BITQYDGBSA-N 1 2 454.573 7.417 50 30 JKEALO CCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(Cl)cc2)CC1 ZINC000102992337 569830813 /nfs/dbraw/zinc/83/08/13/569830813.db2.gz VNIIPKIGGVSXOB-UHFFFAOYSA-N 1 2 457.062 5.601 50 30 JKEALO CC(C)c1cccc(NC(NC(=O)c2cccc(Br)c2)=[NH+]Cc2ccncc2)c1 ZINC000045940547 569840422 /nfs/dbraw/zinc/84/04/22/569840422.db2.gz KXQIDPNCBGXMTC-UHFFFAOYSA-N 1 2 451.368 5.175 50 30 JKEALO c1ccc(/[NH+]=C2/C=CC3=N[C@]45CCCC[C@H]4[C@@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000105314980 569852796 /nfs/dbraw/zinc/85/27/96/569852796.db2.gz ORCOQVONIHTFKF-AMBUPOMFSA-N 1 2 467.616 7.694 50 30 JKEALO Oc1c(Cl)cc(Cl)cc1C=Nc1cccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccccc3)C2)c1 ZINC000252595048 570084403 /nfs/dbraw/zinc/08/44/03/570084403.db2.gz BXYXBBQGHBLBFG-MHZLTWQESA-N 1 2 486.402 7.805 50 30 JKEALO Oc1c(Cl)cc(Cl)cc1C=Nc1cccc(C2=[NH+]N(c3ccccc3)[C@@H](c3ccccc3)C2)c1 ZINC000252595047 570084411 /nfs/dbraw/zinc/08/44/11/570084411.db2.gz BXYXBBQGHBLBFG-HHHXNRCGSA-N 1 2 486.402 7.805 50 30 JKEALO Cc1c(Cl)cc([C@@H](C)ON=C(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1Cl ZINC000252624336 570088064 /nfs/dbraw/zinc/08/80/64/570088064.db2.gz PLVUHXUKAPBOHS-CYBMUJFWSA-N 1 2 457.188 6.987 50 30 JKEALO Cc1cccc(C2(c3cccc(C)c3)c3ccccc3C(=[NH+]c3ccccc3)N2c2ccccc2)c1 ZINC000252625559 570088281 /nfs/dbraw/zinc/08/82/81/570088281.db2.gz QMPVPFWNQUCBGK-UHFFFAOYSA-N 1 2 464.612 8.194 50 30 JKEALO CC(C)(C)c1cc(C(=[NH+]c2ccccc2)N(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O ZINC000252634877 570089722 /nfs/dbraw/zinc/08/97/22/570089722.db2.gz WSNMLMHBVNRRCB-UHFFFAOYSA-N 1 2 476.664 8.904 50 30 JKEALO c1ccc([NH+]=C2C=CC3=N[C@@]4(c5ccccc5)C[C@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000252679916 570094338 /nfs/dbraw/zinc/09/43/38/570094338.db2.gz SXLNDPHCVCMBHL-CVYDZTKKSA-N 1 2 489.622 8.051 50 30 JKEALO NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc([NH+]2CCCCC2)cc1 ZINC000003176716 194234596 /nfs/dbraw/zinc/23/45/96/194234596.db2.gz NHDBSYHSQTUMLZ-UHFFFAOYSA-N 1 2 450.995 5.170 50 30 JKEALO NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1c1ccc([NH+]2CCCCC2)cc1 ZINC000003177751 194234992 /nfs/dbraw/zinc/23/49/92/194234992.db2.gz CHIZDKUSQHCOEO-UHFFFAOYSA-N 1 2 495.446 5.280 50 30 JKEALO N#Cc1ccc(OCCSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 ZINC000009946401 195030764 /nfs/dbraw/zinc/03/07/64/195030764.db2.gz SKOKUFHHVHYRTN-UHFFFAOYSA-N 1 2 487.551 5.315 50 30 JKEALO CC(=[NH+]Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000012342925 518453751 /nfs/dbraw/zinc/45/37/51/518453751.db2.gz MHZMNJZWAJXWCN-JSKUACRWSA-N 1 2 469.501 6.166 50 30 JKEALO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302510 518726006 /nfs/dbraw/zinc/72/60/06/518726006.db2.gz VYQISHAKPDQWBB-DEOSSOPVSA-N 1 2 487.600 5.904 50 30 JKEALO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302510 518726012 /nfs/dbraw/zinc/72/60/12/518726012.db2.gz VYQISHAKPDQWBB-DEOSSOPVSA-N 1 2 487.600 5.904 50 30 JKEALO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304733 518996130 /nfs/dbraw/zinc/99/61/30/518996130.db2.gz QIDZMGOAJAWSBP-RUZDIDTESA-N 1 2 487.600 5.440 50 30 JKEALO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304733 518996137 /nfs/dbraw/zinc/99/61/37/518996137.db2.gz QIDZMGOAJAWSBP-RUZDIDTESA-N 1 2 487.600 5.440 50 30 JKEALO C=CCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(OC)cc2)c1C ZINC000022713948 519170747 /nfs/dbraw/zinc/17/07/47/519170747.db2.gz NSJHYMLVCUYCTI-OAQYLSRUSA-N 1 2 493.677 5.402 50 30 JKEALO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)[C@@H]1[NH+]1CCSCC1 ZINC000015861723 520244592 /nfs/dbraw/zinc/24/45/92/520244592.db2.gz GOYJWCNJPQKYFE-KXCSAJJKSA-N 1 2 498.039 6.680 50 30 JKEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)CC1 ZINC000020649544 521023459 /nfs/dbraw/zinc/02/34/59/521023459.db2.gz QXYZDJUDJLYPHT-UUYOSTAYSA-N 1 2 468.347 5.749 50 30 JKEALO CCOC(=O)[C@@H]([C@H](Cc1c2ccccc2[nH+]c2ccccc21)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] ZINC000016682137 521087055 /nfs/dbraw/zinc/08/70/55/521087055.db2.gz SYUQWLRLASFBGY-QDPGVEIFSA-N 1 2 495.535 5.538 50 30 JKEALO CCOC(=O)[C@@H]([C@@H](Cc1c2ccccc2[nH+]c2ccccc21)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] ZINC000016682135 521088375 /nfs/dbraw/zinc/08/83/75/521088375.db2.gz SYUQWLRLASFBGY-NEKDWFFYSA-N 1 2 495.535 5.538 50 30 JKEALO CCOC(=O)[C@H]([C@H](Cc1c2ccccc2[nH+]c2ccccc21)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] ZINC000016682138 521272589 /nfs/dbraw/zinc/27/25/89/521272589.db2.gz SYUQWLRLASFBGY-LXFBAYGMSA-N 1 2 495.535 5.538 50 30 JKEALO COc1c2c(cc3c1[C@@H](C#CCN1c4ccccc4Sc4ccccc41)[N@H+](C)CC3)OCO2 ZINC000020411811 521885995 /nfs/dbraw/zinc/88/59/95/521885995.db2.gz DTZOGFSUESRHCE-OAQYLSRUSA-N 1 2 456.567 5.259 50 30 biogenic JKEALO COc1c2c(cc3c1[C@@H](C#CCN1c4ccccc4Sc4ccccc41)[N@@H+](C)CC3)OCO2 ZINC000020411811 521886002 /nfs/dbraw/zinc/88/60/02/521886002.db2.gz DTZOGFSUESRHCE-OAQYLSRUSA-N 1 2 456.567 5.259 50 30 biogenic JKEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)cc(OC)c1OC ZINC000020646966 521966347 /nfs/dbraw/zinc/96/63/47/521966347.db2.gz YGUBUMAEEUALAD-YVNNLAQVSA-N 1 2 469.578 5.148 50 30 JKEALO COC(=O)c1ccc(COc2ccccc2C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)cc1 ZINC000009562769 522045285 /nfs/dbraw/zinc/04/52/85/522045285.db2.gz SQGNDBKZNCFDNK-DTQAZKPQSA-N 1 2 486.593 5.853 50 30 JKEALO C[N@@H+](Cc1ccccc1)CN1c2ccccc2/C(=N/c2ccc(C(=O)NCc3ccccc3)cc2)C1=O ZINC000016188600 523343145 /nfs/dbraw/zinc/34/31/45/523343145.db2.gz HNDPGCHDLOPTNA-IYOYZZHUSA-N 1 2 488.591 5.174 50 30 JKEALO C[N@H+](Cc1ccccc1)CN1c2ccccc2/C(=N/c2ccc(C(=O)NCc3ccccc3)cc2)C1=O ZINC000016188600 523343158 /nfs/dbraw/zinc/34/31/58/523343158.db2.gz HNDPGCHDLOPTNA-IYOYZZHUSA-N 1 2 488.591 5.174 50 30 JKEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)c(OC)c1OC ZINC000020649558 523422376 /nfs/dbraw/zinc/42/23/76/523422376.db2.gz JDSQUNNMAYTNQK-FMCGGJTJSA-N 1 2 469.578 5.148 50 30 JKEALO COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2C[N@H+](C)Cc2ccccc2)C1=O ZINC000020650845 523489414 /nfs/dbraw/zinc/48/94/14/523489414.db2.gz ZUGYXZLIDLMVCB-QRVIBDJDSA-N 1 2 480.358 5.412 50 30 JKEALO COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2C[N@@H+](C)Cc2ccccc2)C1=O ZINC000020650845 523489427 /nfs/dbraw/zinc/48/94/27/523489427.db2.gz ZUGYXZLIDLMVCB-QRVIBDJDSA-N 1 2 480.358 5.412 50 30 JKEALO CC[N+](CC)(CCC/C(=N/O)C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1Cl ZINC000009335125 523632355 /nfs/dbraw/zinc/63/23/55/523632355.db2.gz FNLMVSHBXJWCCA-IKPAITLHSA-O 1 2 466.045 6.243 50 30 JKEALO Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)cc2)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729138 524408908 /nfs/dbraw/zinc/40/89/08/524408908.db2.gz SDNCBCFXJCMRPG-UHFFFAOYSA-N 1 2 462.544 5.008 50 30 JKEALO Cc1cccc(NC(=NC(=O)c2cccc(Cl)c2)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729039 524530367 /nfs/dbraw/zinc/53/03/67/524530367.db2.gz KIIRHTACWLPYRB-UHFFFAOYSA-N 1 2 464.972 5.214 50 30 JKEALO C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000020624890 524883779 /nfs/dbraw/zinc/88/37/79/524883779.db2.gz WXVVYZNDIKTCAH-KPNMMZSSSA-N 1 2 482.374 5.995 50 30 JKEALO Cc1ccccc1NC(NC(=O)c1ccccc1C(F)(F)F)=[NH+]CCc1c[nH]c2ccccc12 ZINC000015728927 525042030 /nfs/dbraw/zinc/04/20/30/525042030.db2.gz DUZRDAJWAXELRB-UHFFFAOYSA-N 1 2 464.491 5.745 50 30 JKEALO Cc1cc(O)c(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000041585240 525313932 /nfs/dbraw/zinc/31/39/32/525313932.db2.gz SSPDNIPNAYMHGC-OYKKKHCWSA-N 1 2 478.951 5.432 50 30 JKEALO Cc1cc(O)c(C[NH+]2CCCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020625263 525314222 /nfs/dbraw/zinc/31/42/22/525314222.db2.gz SNJDWICKKYRDDV-JAIQZWGSSA-N 1 2 454.320 5.421 50 30 JKEALO C[C@@H]1Nc2[nH+]c3ccccc3n2C(c2ccc(N(C)c3ccccc3)cc2)=C1C(=O)c1ccccc1 ZINC000020569235 525554494 /nfs/dbraw/zinc/55/44/94/525554494.db2.gz BGDZNPPISSLUKI-NRFANRHFSA-N 1 2 470.576 6.761 50 30 JKEALO C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020663605 526251511 /nfs/dbraw/zinc/25/15/11/526251511.db2.gz GIJKNETWGHIMNQ-LKEIMFIWSA-N 1 2 486.362 5.012 50 30 JKEALO C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020663605 526251516 /nfs/dbraw/zinc/25/15/16/526251516.db2.gz GIJKNETWGHIMNQ-LKEIMFIWSA-N 1 2 486.362 5.012 50 30 JKEALO c1ccc(/[NH+]=C2/C=CC3=N[C@]45CCCC[C@@H]4[C@@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000009360479 526460978 /nfs/dbraw/zinc/46/09/78/526460978.db2.gz ORCOQVONIHTFKF-BZWWJJBHSA-N 1 2 467.616 7.694 50 30 JKEALO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)c2c1CCCC2 ZINC000020463885 526533624 /nfs/dbraw/zinc/53/36/24/526533624.db2.gz AJACAEZFYYBSRC-UHFFFAOYSA-N 1 2 490.438 5.867 50 30 JKEALO N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Br)cc1)CC[N@@H+](Cc1ccccc1)C2 ZINC000020518467 526580538 /nfs/dbraw/zinc/58/05/38/526580538.db2.gz MRGOWFDNTLHJKC-UHFFFAOYSA-N 1 2 493.430 5.005 50 30 JKEALO N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Br)cc1)CC[N@H+](Cc1ccccc1)C2 ZINC000020518467 526580546 /nfs/dbraw/zinc/58/05/46/526580546.db2.gz MRGOWFDNTLHJKC-UHFFFAOYSA-N 1 2 493.430 5.005 50 30 JKEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000004019629 526639602 /nfs/dbraw/zinc/63/96/02/526639602.db2.gz DRWORYJWODYSPZ-JOCHJYFZSA-N 1 2 496.350 5.605 50 30 JKEALO [NH2+]=C(NOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000012369162 526802954 /nfs/dbraw/zinc/80/29/54/526802954.db2.gz KIJNYGQOSTZQCS-UHFFFAOYSA-N 1 2 476.760 6.115 50 30 JKEALO O=C1/C(=C\c2cccc3ccccc23)C[NH+](Cc2ccccc2)C/C1=C/c1cccc2ccccc12 ZINC000033364809 526946904 /nfs/dbraw/zinc/94/69/04/526946904.db2.gz PWFFCYOZVZXQKT-LONJPSTNSA-N 1 2 465.596 7.545 50 30 JKEALO Clc1ccc(CO/N=C(\C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1 ZINC000020218511 526950237 /nfs/dbraw/zinc/95/02/37/526950237.db2.gz LJTWFJKJQBHPHK-AZPGRJICSA-N 1 2 454.401 5.737 50 30 JKEALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc(C#N)cc3)n2n1 ZINC000008609681 527172154 /nfs/dbraw/zinc/17/21/54/527172154.db2.gz CDDRIAPOGMIETF-UHFFFAOYSA-N 1 2 475.581 5.342 50 30 JKEALO O=C(N=C(Nc1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1)c1ccc(Br)cc1 ZINC000015729083 527661275 /nfs/dbraw/zinc/66/12/75/527661275.db2.gz AJZSRMRJFFUTAS-UHFFFAOYSA-N 1 2 495.396 5.014 50 30 JKEALO Brc1cccc(/C=C/C=[NH+]/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 ZINC000001922355 554004942 /nfs/dbraw/zinc/00/49/42/554004942.db2.gz JTQMYERLAXGYRH-PFITVWDTSA-N 1 2 482.175 7.436 50 30 JKEALO C(=[NH+]/CCc1c[nH]c2ccccc12)\C1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1 ZINC000002157357 554073214 /nfs/dbraw/zinc/07/32/14/554073214.db2.gz KXKOOWPJWCREGF-DSWPHNCVSA-N 1 2 454.573 7.417 50 30 JKEALO CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc4c(c3)OCO4)=[NH+]CC)C2=O)cc1 ZINC000008396385 554571205 /nfs/dbraw/zinc/57/12/05/554571205.db2.gz VEVLVIZKKNSZEO-HSZRJFAPSA-N 1 2 497.617 5.037 50 30 JKEALO CCCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2c1C(=O)CC(C)(C)C2 ZINC000008434988 554587026 /nfs/dbraw/zinc/58/70/26/554587026.db2.gz ZEOCANWTNWTFAY-UHFFFAOYSA-N 1 2 464.738 9.283 50 30 JKEALO COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C(=O)N2C)cc1 ZINC000008438914 554589932 /nfs/dbraw/zinc/58/99/32/554589932.db2.gz CSOQHJDFKDKUQQ-USPLRNBBSA-N 1 2 488.613 5.181 50 30 JKEALO C[N@@H+]1CCc2c(sc(/N=C/c3ccc(Br)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923796 554821120 /nfs/dbraw/zinc/82/11/20/554821120.db2.gz FVPAKDLIRSWYER-BRJLIKDPSA-N 1 2 488.838 6.155 50 30 JKEALO C[N@H+]1CCc2c(sc(/N=C/c3ccc(Br)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923796 554821121 /nfs/dbraw/zinc/82/11/21/554821121.db2.gz FVPAKDLIRSWYER-BRJLIKDPSA-N 1 2 488.838 6.155 50 30 JKEALO COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCCCC2)C1=O ZINC000008992311 554853021 /nfs/dbraw/zinc/85/30/21/554853021.db2.gz ILMMQLWFCMZMAD-BKUYFWCQSA-N 1 2 458.352 5.156 50 30 JKEALO CCC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1)Cc1nnc(-c2cccs2)o1 ZINC000009118702 554908554 /nfs/dbraw/zinc/90/85/54/554908554.db2.gz FCBRKXMCUNDKFO-UHFFFAOYSA-N 1 2 492.580 5.067 50 30 JKEALO CCC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1)Cc1nnc(-c2cccs2)o1 ZINC000009118702 554908557 /nfs/dbraw/zinc/90/85/57/554908557.db2.gz FCBRKXMCUNDKFO-UHFFFAOYSA-N 1 2 492.580 5.067 50 30 JKEALO N#CCn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000009666105 555377912 /nfs/dbraw/zinc/37/79/12/555377912.db2.gz MKLZUCNEHXHEHA-UHFFFAOYSA-N 1 2 454.599 5.103 50 30 JKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000013654682 555554688 /nfs/dbraw/zinc/55/46/88/555554688.db2.gz OAMNMKOFZPJRSV-YCYZHRCESA-N 1 2 460.574 5.470 50 30 JKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000013654682 555554689 /nfs/dbraw/zinc/55/46/89/555554689.db2.gz OAMNMKOFZPJRSV-YCYZHRCESA-N 1 2 460.574 5.470 50 30 JKEALO Cc1cc(O)c(C[NH+]2CCC(C)CC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000013690562 555584399 /nfs/dbraw/zinc/58/43/99/555584399.db2.gz KFKMTCIXZQJSTK-UUYOSTAYSA-N 1 2 482.374 6.057 50 30 JKEALO C[N@@H+]1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3ccccc3)c2C1 ZINC000015229183 555888704 /nfs/dbraw/zinc/88/87/04/555888704.db2.gz DBNWVEMIAVSLJD-UHFFFAOYSA-N 1 2 478.415 5.346 50 30 JKEALO C[N@H+]1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3ccccc3)c2C1 ZINC000015229183 555888705 /nfs/dbraw/zinc/88/87/05/555888705.db2.gz DBNWVEMIAVSLJD-UHFFFAOYSA-N 1 2 478.415 5.346 50 30 JKEALO C=CCn1c(SCc2cn3cccc(C)c3[nH+]2)nc2scc(-c3cccs3)c2c1=O ZINC000013063077 556259031 /nfs/dbraw/zinc/25/90/31/556259031.db2.gz HMGJQOYDYVRNPX-UHFFFAOYSA-N 1 2 450.614 5.621 50 30 JKEALO O=C1C[C@@H](SC(Nc2ccc(Cl)cc2)=[NH+]CCc2ccccc2)C(=O)N1c1ccc(F)cc1 ZINC000018006364 556275367 /nfs/dbraw/zinc/27/53/67/556275367.db2.gz UNRGCVNDXHWMQB-JOCHJYFZSA-N 1 2 481.980 5.364 50 30 JKEALO C[N@H+](CC(=O)Nc1ccccc1SCC#N)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000013108150 556304901 /nfs/dbraw/zinc/30/49/01/556304901.db2.gz LDUQZPJANRLADI-UHFFFAOYSA-N 1 2 470.392 5.395 50 30 JKEALO C[N@@H+](CC(=O)Nc1ccccc1SCC#N)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000013108150 556304904 /nfs/dbraw/zinc/30/49/04/556304904.db2.gz LDUQZPJANRLADI-UHFFFAOYSA-N 1 2 470.392 5.395 50 30 JKEALO COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C1=O)cn2C ZINC000028182441 556316134 /nfs/dbraw/zinc/31/61/34/556316134.db2.gz ZLRZQFAKPQVGFC-RAWMCFOBSA-N 1 2 462.590 5.623 50 30 JKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)c2cc(OC)ccc21 ZINC000028182804 556316872 /nfs/dbraw/zinc/31/68/72/556316872.db2.gz SGRIDURZBZHTAS-VYYCAZPPSA-N 1 2 468.553 5.624 50 30 JKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)c2cc(OC)ccc21 ZINC000028182804 556316877 /nfs/dbraw/zinc/31/68/77/556316877.db2.gz SGRIDURZBZHTAS-VYYCAZPPSA-N 1 2 468.553 5.624 50 30 JKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182820 556316967 /nfs/dbraw/zinc/31/69/67/556316967.db2.gz OAMNMKOFZPJRSV-FMOHEFILSA-N 1 2 460.574 5.470 50 30 JKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182820 556316971 /nfs/dbraw/zinc/31/69/71/556316971.db2.gz OAMNMKOFZPJRSV-FMOHEFILSA-N 1 2 460.574 5.470 50 30 JKEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000013114644 556320052 /nfs/dbraw/zinc/32/00/52/556320052.db2.gz COBMUGTTXMIAQY-NRFANRHFSA-N 1 2 475.643 5.472 50 30 JKEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000013114644 556320055 /nfs/dbraw/zinc/32/00/55/556320055.db2.gz COBMUGTTXMIAQY-NRFANRHFSA-N 1 2 475.643 5.472 50 30 JKEALO N#Cc1c2c(sc1/N=C/c1cc(Br)ccc1O)C[N@H+](Cc1ccccc1)CC2 ZINC000019720343 556361886 /nfs/dbraw/zinc/36/18/86/556361886.db2.gz MVOXVPMYOSWABT-BRJLIKDPSA-N 1 2 452.377 5.397 50 30 JKEALO N#Cc1c2c(sc1/N=C/c1cc(Br)ccc1O)C[N@@H+](Cc1ccccc1)CC2 ZINC000019720343 556361887 /nfs/dbraw/zinc/36/18/87/556361887.db2.gz MVOXVPMYOSWABT-BRJLIKDPSA-N 1 2 452.377 5.397 50 30 JKEALO Cc1ccccc1-c1nc2sc(N3CC[NH+](Cc4cccc(C#N)c4)CC3)nn2c1NC(C)(C)C ZINC000064746763 569625707 /nfs/dbraw/zinc/62/57/07/569625707.db2.gz KCEMWJNMCPZCKS-UHFFFAOYSA-N 1 2 485.661 5.171 50 30 JKEALO Cc1ccc(-c2nc3sc(N4CC[NH+](Cc5ccccc5C#N)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746739 569625755 /nfs/dbraw/zinc/62/57/55/569625755.db2.gz IDKWDAKXUCOFJE-UHFFFAOYSA-N 1 2 497.672 5.315 50 30 JKEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(C(F)(F)F)c4)cc3)n2)CC1 ZINC000034717224 569652111 /nfs/dbraw/zinc/65/21/11/569652111.db2.gz GVEXGFBWXPRTTC-UHFFFAOYSA-N 1 2 487.547 5.352 50 30 JKEALO CN1c2ccc3ccccc3c2C(C)(C)/C1=C\C=C\C=[NH+]\c1cc(C(C)(C)C)cc(C(C)(C)C)c1 ZINC000034857842 569667591 /nfs/dbraw/zinc/66/75/91/569667591.db2.gz AFDPEUCFXBZCJE-JTTRIXCPSA-N 1 2 464.697 9.005 50 30 JKEALO CCOC(=O)[C@@]1(C#N)[C@H]2c3ccccc3C=C[N@H+]2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000035369327 569682875 /nfs/dbraw/zinc/68/28/75/569682875.db2.gz YURSCSDTKJFHBX-GFQWBHFJSA-N 1 2 497.982 5.545 50 30 JKEALO CCOC(=O)[C@@]1(C#N)[C@H]2c3ccccc3C=C[N@@H+]2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000035369327 569682876 /nfs/dbraw/zinc/68/28/76/569682876.db2.gz YURSCSDTKJFHBX-GFQWBHFJSA-N 1 2 497.982 5.545 50 30 JKEALO CCCCCCCCCCCCCCCC(=O)Nc1c2ccccc2[nH+]c(CCCC)c1CCC ZINC000070664539 569695519 /nfs/dbraw/zinc/69/55/19/569695519.db2.gz OSAZILCXHYXTNZ-UHFFFAOYSA-N 1 2 480.781 9.950 50 30 biogenic JKEALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2ccco2)Cc2ccc(C#N)cc2)o1 ZINC000035844959 569715610 /nfs/dbraw/zinc/71/56/10/569715610.db2.gz NSZSAYGJBXKYRA-UHFFFAOYSA-N 1 2 467.569 5.326 50 30 JKEALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2ccco2)Cc2ccc(C#N)cc2)o1 ZINC000035844959 569715611 /nfs/dbraw/zinc/71/56/11/569715611.db2.gz NSZSAYGJBXKYRA-UHFFFAOYSA-N 1 2 467.569 5.326 50 30 JKEALO N#Cc1c2c(sc1/N=C\c1cc(Br)ccc1O)C[N@H+](Cc1ccccc1)CC2 ZINC000097137927 569744563 /nfs/dbraw/zinc/74/45/63/569744563.db2.gz MVOXVPMYOSWABT-ROTLSHHCSA-N 1 2 452.377 5.397 50 30 JKEALO N#Cc1c2c(sc1/N=C\c1cc(Br)ccc1O)C[N@@H+](Cc1ccccc1)CC2 ZINC000097137927 569744564 /nfs/dbraw/zinc/74/45/64/569744564.db2.gz MVOXVPMYOSWABT-ROTLSHHCSA-N 1 2 452.377 5.397 50 30 JKEALO CCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1NCc1ccccc1O ZINC000097951351 569747458 /nfs/dbraw/zinc/74/74/58/569747458.db2.gz VZOGBJXKLVNTHE-UHFFFAOYSA-N 1 2 463.710 8.835 50 30 JKEALO O=C1/C(=N/c2ccc(F)c(C(F)(F)F)c2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000100286605 569756820 /nfs/dbraw/zinc/75/68/20/569756820.db2.gz DAIYFTGUNSEHNJ-MHTZHOPKSA-N 1 2 495.520 6.224 50 30 JKEALO CCOc1ccc(NC(=[NH+]CCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000100608327 569765572 /nfs/dbraw/zinc/76/55/72/569765572.db2.gz NDNMBGHTWRBOEX-XMMPIXPASA-N 1 2 491.588 5.110 50 30 JKEALO c1ccc(/[NH+]=C2/C=CC3=N[C@@]4(c5ccccc5)C[C@@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000100707914 569767343 /nfs/dbraw/zinc/76/73/43/569767343.db2.gz SXLNDPHCVCMBHL-ZICQEUGDSA-N 1 2 489.622 8.051 50 30 JKEALO C=CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346276 569769463 /nfs/dbraw/zinc/76/94/63/569769463.db2.gz OBCIIKMGPPKNMO-DEOSSOPVSA-N 1 2 475.564 6.034 50 30 JKEALO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346276 569769464 /nfs/dbraw/zinc/76/94/64/569769464.db2.gz OBCIIKMGPPKNMO-DEOSSOPVSA-N 1 2 475.564 6.034 50 30 JKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287264 569789304 /nfs/dbraw/zinc/78/93/04/569789304.db2.gz DZNLHDDNFSXSSJ-CZNAVJSXSA-N 1 2 485.584 5.083 50 30 JKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287264 569789306 /nfs/dbraw/zinc/78/93/06/569789306.db2.gz DZNLHDDNFSXSSJ-CZNAVJSXSA-N 1 2 485.584 5.083 50 30 JKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287211 569789327 /nfs/dbraw/zinc/78/93/27/569789327.db2.gz APBGUNIWWVINKH-CJJGVWJISA-N 1 2 499.611 5.257 50 30 JKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287211 569789328 /nfs/dbraw/zinc/78/93/28/569789328.db2.gz APBGUNIWWVINKH-CJJGVWJISA-N 1 2 499.611 5.257 50 30 JKEALO O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1(/C=[NH+]\Cc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000039371159 569809513 /nfs/dbraw/zinc/80/95/13/569809513.db2.gz QFPRWPITGMNGQQ-LQCLJBKSSA-N 1 2 468.556 5.508 50 30 JKEALO Cc1ccc([C@@H]2C=C(c3ccccc3)OC(c3ccccc3)=C2/C=[NH+]\CCc2c[nH]c3ccccc23)cc1 ZINC000102784228 569823969 /nfs/dbraw/zinc/82/39/69/569823969.db2.gz JZSNQUQMOQBEIJ-OPXFKDMWSA-N 1 2 494.638 8.356 50 30 JKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000102996067 569830969 /nfs/dbraw/zinc/83/09/69/569830969.db2.gz YCFJUMBMEUBAII-MUUNZHRXSA-N 1 2 499.696 5.256 50 30 JKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000102996067 569830970 /nfs/dbraw/zinc/83/09/70/569830970.db2.gz YCFJUMBMEUBAII-MUUNZHRXSA-N 1 2 499.696 5.256 50 30 JKEALO CCCCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(F)c2)CC1 ZINC000102998018 569831106 /nfs/dbraw/zinc/83/11/06/569831106.db2.gz PSCTZJQRRRMYBU-UHFFFAOYSA-N 1 2 454.634 5.613 50 30 JKEALO CCCCCCCCCCCC(=O)N(CC[NH+]1CCOCC1)Cc1cccc(Oc2ccccc2)c1 ZINC000102999780 569831275 /nfs/dbraw/zinc/83/12/75/569831275.db2.gz FPUBFFSEMNCJTI-UHFFFAOYSA-N 1 2 494.720 7.061 50 30 JKEALO Cc1cccc(C2(c3cccc(C)c3)c3ccccc3/C(=[NH+]\c3ccccc3)N2c2ccccc2)c1 ZINC000103756053 569837780 /nfs/dbraw/zinc/83/77/80/569837780.db2.gz QMPVPFWNQUCBGK-LAPDZXRHSA-N 1 2 464.612 8.194 50 30 JKEALO CC[C@@H](C)c1ccc(NC(NC(=O)c2ccccc2Br)=[NH+]Cc2ccncc2)cc1 ZINC000045940415 569840414 /nfs/dbraw/zinc/84/04/14/569840414.db2.gz AIXFPKOKHCRAEU-QGZVFWFLSA-N 1 2 465.395 5.565 50 30 JKEALO CC[C@H](C)c1ccc(NC(NC(=O)c2ccccc2Br)=[NH+]Cc2ccncc2)cc1 ZINC000045940417 569840429 /nfs/dbraw/zinc/84/04/29/569840429.db2.gz AIXFPKOKHCRAEU-KRWDZBQOSA-N 1 2 465.395 5.565 50 30 JKEALO CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049672417 569850041 /nfs/dbraw/zinc/85/00/41/569850041.db2.gz DKCXDBVCCJEJLV-ZXYASIKESA-N 1 2 483.616 5.009 50 30 JKEALO O=C1/C(=C/c2cccc3ccccc23)C[N@@H+](Cc2ccccc2)C/C1=C/c1cccc2ccccc12 ZINC000053355513 569852482 /nfs/dbraw/zinc/85/24/82/569852482.db2.gz PWFFCYOZVZXQKT-IZDIRFCDSA-N 1 2 465.596 7.545 50 30 JKEALO O=C1/C(=C/c2cccc3ccccc23)C[N@H+](Cc2ccccc2)C/C1=C/c1cccc2ccccc12 ZINC000053355513 569852483 /nfs/dbraw/zinc/85/24/83/569852483.db2.gz PWFFCYOZVZXQKT-IZDIRFCDSA-N 1 2 465.596 7.545 50 30 JKEALO O=C1/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000226757242 570038337 /nfs/dbraw/zinc/03/83/37/570038337.db2.gz WOVFCFPJRPURHO-BXVZCJGGSA-N 1 2 478.423 6.373 50 30 JKEALO Cc1ccc(Cl)cc1N=C1c2ccccc2N(C[NH+]2CCC(Cc3ccccc3)CC2)C1=O ZINC000252608113 570085715 /nfs/dbraw/zinc/08/57/15/570085715.db2.gz HGOXUXHBGJQPOI-UHFFFAOYSA-N 1 2 458.005 6.028 50 30 JKEALO CCOC(=O)c1c(NC(=[NH+]c2ccccc2-c2ccccc2)c2ccccc2)sc2c1CCCC2 ZINC000008445932 194450628 /nfs/dbraw/zinc/45/06/28/194450628.db2.gz WZFMMYJIMVJSJP-UHFFFAOYSA-N 1 2 480.633 7.661 50 30 JKEALO CC(=[NH+]Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000012342927 518454007 /nfs/dbraw/zinc/45/40/07/518454007.db2.gz MHZMNJZWAJXWCN-HLMFOPADSA-N 1 2 469.501 6.166 50 30 JKEALO C=CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304714 518718553 /nfs/dbraw/zinc/71/85/53/518718553.db2.gz YDDUMLPXDXVEHX-RUZDIDTESA-N 1 2 471.601 6.204 50 30 JKEALO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304714 518718560 /nfs/dbraw/zinc/71/85/60/518718560.db2.gz YDDUMLPXDXVEHX-RUZDIDTESA-N 1 2 471.601 6.204 50 30 JKEALO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304730 518987623 /nfs/dbraw/zinc/98/76/23/518987623.db2.gz QIDZMGOAJAWSBP-VWLOTQADSA-N 1 2 487.600 5.440 50 30 JKEALO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304730 518987628 /nfs/dbraw/zinc/98/76/28/518987628.db2.gz QIDZMGOAJAWSBP-VWLOTQADSA-N 1 2 487.600 5.440 50 30 JKEALO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308374 518994997 /nfs/dbraw/zinc/99/49/97/518994997.db2.gz DPZMZRHNTDNCHI-XMMPIXPASA-N 1 2 473.573 5.132 50 30 JKEALO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308374 518995001 /nfs/dbraw/zinc/99/50/01/518995001.db2.gz DPZMZRHNTDNCHI-XMMPIXPASA-N 1 2 473.573 5.132 50 30 JKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009334208 519021045 /nfs/dbraw/zinc/02/10/45/519021045.db2.gz HEPNMDVAXRCMFM-AREMUKBSSA-N 1 2 485.584 5.240 50 30 JKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009334208 519021050 /nfs/dbraw/zinc/02/10/50/519021050.db2.gz HEPNMDVAXRCMFM-AREMUKBSSA-N 1 2 485.584 5.240 50 30 JKEALO C=CCOc1cccc2c1cc(C(=O)N1CC[NH+](C/C=C/c3ccccc3)CC1)n2Cc1ccccc1 ZINC000035908455 519064597 /nfs/dbraw/zinc/06/45/97/519064597.db2.gz XOCNNODNFHMZSW-XNTDXEJSSA-N 1 2 491.635 5.726 50 30 JKEALO C=CCn1c(C)cc(C(=O)CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(OC)cc2)c1C ZINC000022713952 519170454 /nfs/dbraw/zinc/17/04/54/519170454.db2.gz NSJHYMLVCUYCTI-NRFANRHFSA-N 1 2 493.677 5.402 50 30 JKEALO CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000004019626 519840140 /nfs/dbraw/zinc/84/01/40/519840140.db2.gz HOEXVFWGECCMIG-VWLOTQADSA-N 1 2 469.541 5.421 50 30 JKEALO CCCCCCCCCCCCCCCC(=O)N[C@H](C[NH+]1CCOCC1)[C@H](O)c1ccccc1 ZINC000033359848 519990851 /nfs/dbraw/zinc/99/08/51/519990851.db2.gz OFBANDBMHLEMFA-XRKRLSELSA-N 1 2 474.730 6.018 50 30 in-vitro JKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(CC)c3ccc(OC)cc13)O2 ZINC000020646548 520496121 /nfs/dbraw/zinc/49/61/21/520496121.db2.gz PHRADTFBOXLGHS-JVWAILMASA-N 1 2 476.617 6.394 50 30 JKEALO CCOc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015729128 520873172 /nfs/dbraw/zinc/87/31/72/520873172.db2.gz AZLLIVRFLIQGIN-UHFFFAOYSA-N 1 2 488.607 5.267 50 30 JKEALO CC[C@@H](c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1Cc1ccccc1)[NH+](C)C ZINC000009672623 523130571 /nfs/dbraw/zinc/13/05/71/523130571.db2.gz ZEXUGPROHFBCOV-VAHWYXDJSA-N 1 2 489.689 5.312 50 30 JKEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(Br)c1)O2 ZINC000020650459 523344242 /nfs/dbraw/zinc/34/42/42/523344242.db2.gz NGHFUUNMMGKTSN-XKZIYDEJSA-N 1 2 450.332 5.403 50 30 JKEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(Br)c1)O2 ZINC000020650459 523344250 /nfs/dbraw/zinc/34/42/50/523344250.db2.gz NGHFUUNMMGKTSN-XKZIYDEJSA-N 1 2 450.332 5.403 50 30 JKEALO COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000095528641 524017271 /nfs/dbraw/zinc/01/72/71/524017271.db2.gz LLGDKUIHNBVTMB-QFIPXVFZSA-N 1 2 479.989 5.191 50 30 JKEALO CCc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729159 524071210 /nfs/dbraw/zinc/07/12/10/524071210.db2.gz WWVGXUZKIVANET-UHFFFAOYSA-N 1 2 476.571 5.262 50 30 JKEALO C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020663602 524114901 /nfs/dbraw/zinc/11/49/01/524114901.db2.gz GIJKNETWGHIMNQ-YYLUKMIBSA-N 1 2 486.362 5.012 50 30 JKEALO C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020663602 524114909 /nfs/dbraw/zinc/11/49/09/524114909.db2.gz GIJKNETWGHIMNQ-YYLUKMIBSA-N 1 2 486.362 5.012 50 30 JKEALO C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020649635 524115236 /nfs/dbraw/zinc/11/52/36/524115236.db2.gz FCGPQPWXSFEVRQ-JCRYTKJOSA-N 1 2 468.347 5.892 50 30 JKEALO C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020649635 524115245 /nfs/dbraw/zinc/11/52/45/524115245.db2.gz FCGPQPWXSFEVRQ-JCRYTKJOSA-N 1 2 468.347 5.892 50 30 JKEALO Cc1cc(C)cc(NC(NC(=O)c2ccccc2Br)=[NH+]CCc2c[nH]c3ccccc23)c1 ZINC000015728913 524361175 /nfs/dbraw/zinc/36/11/75/524361175.db2.gz KAQWOBKYPQCNMS-UHFFFAOYSA-N 1 2 489.417 5.797 50 30 JKEALO COc1ccc(N2C(=O)C[C@H](SC(Nc3ccccc3)=[NH+]Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000016677609 524393481 /nfs/dbraw/zinc/39/34/81/524393481.db2.gz YXDPJJAKDSONOT-QFIPXVFZSA-N 1 2 479.989 5.191 50 30 JKEALO Cc1cc(O)c(C[NH+]2CCCCCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020646785 525315144 /nfs/dbraw/zinc/31/51/44/525315144.db2.gz AMXYZHRXYXGMNL-XKZIYDEJSA-N 1 2 482.374 6.202 50 30 JKEALO C[C@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022785139 525918714 /nfs/dbraw/zinc/91/87/14/525918714.db2.gz ANWUINNDMYCNDD-NVQXNPDNSA-N 1 2 478.731 5.114 50 30 JKEALO Cc1ccc(C(=O)N=C(Nc2ccc(C)cc2C)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015729074 526015595 /nfs/dbraw/zinc/01/55/95/526015595.db2.gz NWIQVKFIDVYUGN-UHFFFAOYSA-N 1 2 458.581 5.177 50 30 JKEALO C[C@@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022785146 526235795 /nfs/dbraw/zinc/23/57/95/526235795.db2.gz ANWUINNDMYCNDD-GJZUVCINSA-N 1 2 478.731 5.114 50 30 JKEALO Oc1c(Cl)cc(Cl)cc1/C=N\c1cccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccccc3)C2)c1 ZINC000015773885 526325120 /nfs/dbraw/zinc/32/51/20/526325120.db2.gz BXYXBBQGHBLBFG-HODYDLGBSA-N 1 2 486.402 7.805 50 30 JKEALO Clc1ccc(N[NH+]=Cc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)c(Cl)c1 ZINC000009281177 526955141 /nfs/dbraw/zinc/95/51/41/526955141.db2.gz ZOXKMFYQPSOMFS-RYBVODPGSA-N 1 2 485.418 7.795 50 30 JKEALO O=C1c2ccc(O)c(C[NH+]3CCN(c4ccccn4)CC3)c2O/C1=C/c1ccc(-c2ccccc2)cc1 ZINC000041585914 527123177 /nfs/dbraw/zinc/12/31/77/527123177.db2.gz MURZMZAICZSBPI-VFCFBJKWSA-N 1 2 489.575 5.393 50 30 JKEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000000702964 553761691 /nfs/dbraw/zinc/76/16/91/553761691.db2.gz SQMILJSRUFASAH-RUZDIDTESA-N 1 2 483.568 5.595 50 30 JKEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001208949 553933080 /nfs/dbraw/zinc/93/30/80/553933080.db2.gz ZPWGXGJNLZELOL-QHCPKHFHSA-N 1 2 463.965 5.329 50 30 JKEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001208949 553933081 /nfs/dbraw/zinc/93/30/81/553933081.db2.gz ZPWGXGJNLZELOL-QHCPKHFHSA-N 1 2 463.965 5.329 50 30 JKEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001208959 553933107 /nfs/dbraw/zinc/93/31/07/553933107.db2.gz ZPWGXGJNLZELOL-HSZRJFAPSA-N 1 2 463.965 5.329 50 30 JKEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001208959 553933109 /nfs/dbraw/zinc/93/31/09/553933109.db2.gz ZPWGXGJNLZELOL-HSZRJFAPSA-N 1 2 463.965 5.329 50 30 JKEALO CCCCCCCn1c2ccccc2[nH+]c1NCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000001775580 553987743 /nfs/dbraw/zinc/98/77/43/553987743.db2.gz DVCDSFAXATWTOZ-UHFFFAOYSA-N 1 2 490.673 6.728 50 30 JKEALO CCOC(=O)c1c(N=Cc2cc(Br)ccc2O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000001879675 554000131 /nfs/dbraw/zinc/00/01/31/554000131.db2.gz OBRHGWACSDMRTO-UHFFFAOYSA-N 1 2 499.430 5.702 50 30 JKEALO CCOC(=O)c1c(N=Cc2cc(Br)ccc2O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000001879675 554000135 /nfs/dbraw/zinc/00/01/35/554000135.db2.gz OBRHGWACSDMRTO-UHFFFAOYSA-N 1 2 499.430 5.702 50 30 JKEALO Clc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)c(Cl)c1 ZINC000001922443 554004839 /nfs/dbraw/zinc/00/48/39/554004839.db2.gz QSKAZFOLIUJQEL-UJFSRXSUSA-N 1 2 472.169 7.980 50 30 JKEALO Cc1ccccc1[C@@H]1c2ccccc2OC(c2ccccc2)=C1/C=[NH+]/CCc1c[nH]c2ccccc12 ZINC000002299525 554139036 /nfs/dbraw/zinc/13/90/36/554139036.db2.gz AAPNGUKUNQHYMO-IWBJQXMWSA-N 1 2 468.600 7.725 50 30 JKEALO C[N@@H+]1CCc2c(sc(/N=C/c3cc(Br)cc(Cl)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000002302329 554140043 /nfs/dbraw/zinc/14/00/43/554140043.db2.gz IMNUJYMUQSLWBQ-NUGSKGIGSA-N 1 2 485.831 5.563 50 30 JKEALO C[N@H+]1CCc2c(sc(/N=C/c3cc(Br)cc(Cl)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000002302329 554140044 /nfs/dbraw/zinc/14/00/44/554140044.db2.gz IMNUJYMUQSLWBQ-NUGSKGIGSA-N 1 2 485.831 5.563 50 30 JKEALO CCCCCCCCc1ccc(-c2ccc(-c3cn(/N=C/c4ccccc4)c(N)[nH+]3)cc2)cc1 ZINC000002831784 554368120 /nfs/dbraw/zinc/36/81/20/554368120.db2.gz RRKXWROIBQLBJI-WEMUVCOSSA-N 1 2 450.630 7.585 50 30 JKEALO C[N@@H+]1CCc2c(sc(/N=C/c3ccc(Cl)cc3Cl)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008920315 554817149 /nfs/dbraw/zinc/81/71/49/554817149.db2.gz PDYCDKZMUUTYAD-KBKYJPHKSA-N 1 2 478.832 6.699 50 30 JKEALO C[N@H+]1CCc2c(sc(/N=C/c3ccc(Cl)cc3Cl)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008920315 554817152 /nfs/dbraw/zinc/81/71/52/554817152.db2.gz PDYCDKZMUUTYAD-KBKYJPHKSA-N 1 2 478.832 6.699 50 30 JKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008934704 554829408 /nfs/dbraw/zinc/82/94/08/554829408.db2.gz OTEBIGSETVLMLG-AREMUKBSSA-N 1 2 499.611 5.414 50 30 JKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008934704 554829411 /nfs/dbraw/zinc/82/94/11/554829411.db2.gz OTEBIGSETVLMLG-AREMUKBSSA-N 1 2 499.611 5.414 50 30 JKEALO Cc1c(C#N)c2nc3ccccc3n2c(NCCCn2cc[nH+]c2)c1Cc1ccc(Cl)cc1 ZINC000009375167 555136177 /nfs/dbraw/zinc/13/61/77/555136177.db2.gz QTFROOPSPYALKR-UHFFFAOYSA-N 1 2 454.965 5.611 50 30 JKEALO CC(C)c1nc(N2CC[NH+](CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000009410158 555175892 /nfs/dbraw/zinc/17/58/92/555175892.db2.gz KMQMZOTZSUHCDW-UHFFFAOYSA-N 1 2 479.628 5.052 50 30 JKEALO N#Cc1c(=O)[nH]c(-c2ccc(Nc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1-c1ccc(Cl)cc1 ZINC000013219389 555369938 /nfs/dbraw/zinc/36/99/38/555369938.db2.gz CNYZIPKMSKYKGA-UHFFFAOYSA-N 1 2 483.358 7.179 50 30 JKEALO O=S(=O)(/N=C(\c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000013306763 555375365 /nfs/dbraw/zinc/37/53/65/555375365.db2.gz ARRTXHINCFKBQM-NVQSTNCTSA-N 1 2 495.648 5.229 50 30 JKEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1Cl ZINC000013477894 555403091 /nfs/dbraw/zinc/40/30/91/555403091.db2.gz MTUSXTQPPPJMIA-IKPAITLHSA-N 1 2 458.005 6.028 50 30 JKEALO N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3ccc(-c4nc5ccccc5s4)s3)CC2)cc1 ZINC000009591477 555405118 /nfs/dbraw/zinc/40/51/18/555405118.db2.gz XPTGNZNYXNFXON-UHFFFAOYSA-N 1 2 458.612 5.245 50 30 JKEALO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(-c4nc5ccccc5s4)s3)CC2)cc1 ZINC000009591477 555405121 /nfs/dbraw/zinc/40/51/21/555405121.db2.gz XPTGNZNYXNFXON-UHFFFAOYSA-N 1 2 458.612 5.245 50 30 JKEALO Cc1cc(O)c(C[N@H+]2C[C@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000013654754 555554660 /nfs/dbraw/zinc/55/46/60/555554660.db2.gz CTESZPLXFKTHCM-ZSDIVRTKSA-N 1 2 496.401 6.303 50 30 JKEALO Cc1cc(O)c(C[N@@H+]2C[C@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000013654754 555554662 /nfs/dbraw/zinc/55/46/62/555554662.db2.gz CTESZPLXFKTHCM-ZSDIVRTKSA-N 1 2 496.401 6.303 50 30 JKEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000013681775 555574904 /nfs/dbraw/zinc/57/49/04/555574904.db2.gz QFVXMVUGSDWAHF-YTWQSXOVSA-N 1 2 468.347 5.749 50 30 JKEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000013681775 555574908 /nfs/dbraw/zinc/57/49/08/555574908.db2.gz QFVXMVUGSDWAHF-YTWQSXOVSA-N 1 2 468.347 5.749 50 30 JKEALO C[N@H+](CC(=O)Nc1ccccc1C#N)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000014124635 555696283 /nfs/dbraw/zinc/69/62/83/555696283.db2.gz DLIZUENHTCFWGP-UHFFFAOYSA-N 1 2 469.976 5.194 50 30 JKEALO C[N@@H+](CC(=O)Nc1ccccc1C#N)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000014124635 555696285 /nfs/dbraw/zinc/69/62/85/555696285.db2.gz DLIZUENHTCFWGP-UHFFFAOYSA-N 1 2 469.976 5.194 50 30 JKEALO CC[C@@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023431320 556055937 /nfs/dbraw/zinc/05/59/37/556055937.db2.gz IRSFRLSDZPUGMW-LOYHVIPDSA-N 1 2 497.639 5.163 50 30 JKEALO CCCC/[NH+]=C/C1=C(Sc2ccccc2)c2sc(NC(C)=O)c(C(=O)OCC)c2CC1 ZINC000017903342 556270303 /nfs/dbraw/zinc/27/03/03/556270303.db2.gz HFDDEYIXBZQIHE-MFKUBSTISA-N 1 2 456.633 6.204 50 30 JKEALO O=C1/C(=N\c2ccc(-c3ccccc3)cc2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000018193358 556301614 /nfs/dbraw/zinc/30/16/14/556301614.db2.gz ASJHWSKAWRCDPO-YJKCNMNRSA-N 1 2 485.631 6.733 50 30 JKEALO CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3ccc(C)cc3)[NH+]3CCOCC3)o2)CC1 ZINC000027793513 556307505 /nfs/dbraw/zinc/30/75/05/556307505.db2.gz CXVNQSNMYDMYCS-GCKKQHTFSA-N 1 2 450.627 5.804 50 30 JKEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3cccc(OCc4c(F)cccc4Cl)c3)n2)CC1 ZINC000034717454 569652140 /nfs/dbraw/zinc/65/21/40/569652140.db2.gz VLFZXICUEACDAK-UHFFFAOYSA-N 1 2 471.985 5.125 50 30 JKEALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1sc3c(c1C#N)CCCCC3)[C@H]2c1ccccc1 ZINC000035363313 569682502 /nfs/dbraw/zinc/68/25/02/569682502.db2.gz LTYALVICTXZNFE-SANMLTNESA-N 1 2 489.710 6.407 50 30 JKEALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1sc3c(c1C#N)CCCCC3)[C@H]2c1ccccc1 ZINC000035363313 569682503 /nfs/dbraw/zinc/68/25/03/569682503.db2.gz LTYALVICTXZNFE-SANMLTNESA-N 1 2 489.710 6.407 50 30 JKEALO COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]21 ZINC000035369289 569682894 /nfs/dbraw/zinc/68/28/94/569682894.db2.gz DXHXFEBAQWQEFP-RBOWJBJUSA-N 1 2 483.955 5.155 50 30 JKEALO COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]21 ZINC000035369289 569682895 /nfs/dbraw/zinc/68/28/95/569682895.db2.gz DXHXFEBAQWQEFP-RBOWJBJUSA-N 1 2 483.955 5.155 50 30 JKEALO CC(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000035671592 569706255 /nfs/dbraw/zinc/70/62/55/569706255.db2.gz WBSJSXJONRRZPG-DEOSSOPVSA-N 1 2 480.996 5.387 50 30 JKEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1 ZINC000095364956 569722965 /nfs/dbraw/zinc/72/29/65/569722965.db2.gz ATRYLLAHELVEEC-OAQYLSRUSA-N 1 2 467.953 5.322 50 30 JKEALO CCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1NCc1c[nH]c2ccccc12 ZINC000097952635 569747407 /nfs/dbraw/zinc/74/74/07/569747407.db2.gz MSFWWPLKDWACSS-UHFFFAOYSA-N 1 2 486.748 9.611 50 30 JKEALO CCCCCCCCc1c(O)nc(SCC[NH+](CCC)CCC)n(-c2ccccc2)c1=O ZINC000097951454 569747442 /nfs/dbraw/zinc/74/74/42/569747442.db2.gz UBOMJHPOXHTQJI-UHFFFAOYSA-N 1 2 459.700 6.055 50 30 JKEALO CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000097954003 569747566 /nfs/dbraw/zinc/74/75/66/569747566.db2.gz RZIDOUNDDIJKBL-YFDWJFFGSA-N 1 2 497.643 5.543 50 30 JKEALO CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000097971150 569748252 /nfs/dbraw/zinc/74/82/52/569748252.db2.gz PRFUNAFPXIHHHL-BSYVCWPDSA-N 1 2 476.708 5.349 50 30 JKEALO O=C1C[C@H](SC(Nc2ccc(Cl)cc2)=[NH+]CCc2ccccc2)C(=O)N1c1ccc(F)cc1 ZINC000100608841 569765577 /nfs/dbraw/zinc/76/55/77/569765577.db2.gz UNRGCVNDXHWMQB-QFIPXVFZSA-N 1 2 481.980 5.364 50 30 JKEALO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346277 569769410 /nfs/dbraw/zinc/76/94/10/569769410.db2.gz JWKZYQWKUICRAN-DEOSSOPVSA-N 1 2 491.563 5.271 50 30 JKEALO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346277 569769411 /nfs/dbraw/zinc/76/94/11/569769411.db2.gz JWKZYQWKUICRAN-DEOSSOPVSA-N 1 2 491.563 5.271 50 30 JKEALO CCOc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100998964 569778842 /nfs/dbraw/zinc/77/88/42/569778842.db2.gz UJBURFHQHWEFAH-HYOGKJQXSA-N 1 2 453.586 5.465 50 30 JKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287215 569789375 /nfs/dbraw/zinc/78/93/75/569789375.db2.gz APBGUNIWWVINKH-CZNAVJSXSA-N 1 2 499.611 5.257 50 30 JKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287215 569789376 /nfs/dbraw/zinc/78/93/76/569789376.db2.gz APBGUNIWWVINKH-CZNAVJSXSA-N 1 2 499.611 5.257 50 30 JKEALO O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(/C=[NH+]/Cc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000039371161 569809509 /nfs/dbraw/zinc/80/95/09/569809509.db2.gz QFPRWPITGMNGQQ-UAQKCWAXSA-N 1 2 468.556 5.508 50 30 JKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102733333 569818458 /nfs/dbraw/zinc/81/84/58/569818458.db2.gz GKOBKAUOSFDZRT-CJJGVWJISA-N 1 2 478.633 5.102 50 30 JKEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c1C#N ZINC000040158295 569822051 /nfs/dbraw/zinc/82/20/51/569822051.db2.gz GQGGIUBSZGZACQ-UHFFFAOYSA-N 1 2 495.558 5.270 50 30 JKEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c1C#N ZINC000040158295 569822053 /nfs/dbraw/zinc/82/20/53/569822053.db2.gz GQGGIUBSZGZACQ-UHFFFAOYSA-N 1 2 495.558 5.270 50 30 JKEALO CCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)[nH+]c(C)c2C)CC1 ZINC000102992386 569830749 /nfs/dbraw/zinc/83/07/49/569830749.db2.gz KPCFWJSRYQUWGI-UHFFFAOYSA-N 1 2 462.560 5.788 50 30 JKEALO CCCCCCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccccc2)CC1 ZINC000102999899 569831288 /nfs/dbraw/zinc/83/12/88/569831288.db2.gz RFCDVNKJGNPCON-UHFFFAOYSA-N 1 2 478.725 6.508 50 30 JKEALO O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1(/C=[NH+]/Cc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000103682216 569837029 /nfs/dbraw/zinc/83/70/29/569837029.db2.gz QFPRWPITGMNGQQ-GMVWFHGDSA-N 1 2 468.556 5.508 50 30 JKEALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc32)cs1 ZINC000049770902 569850165 /nfs/dbraw/zinc/85/01/65/569850165.db2.gz ZNXSZOVSAJCIBI-NRFANRHFSA-N 1 2 460.559 5.488 50 30 JKEALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc32)cs1 ZINC000049770902 569850168 /nfs/dbraw/zinc/85/01/68/569850168.db2.gz ZNXSZOVSAJCIBI-NRFANRHFSA-N 1 2 460.559 5.488 50 30 JKEALO CC(=[NH+]Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000222220930 569883914 /nfs/dbraw/zinc/88/39/14/569883914.db2.gz MHZMNJZWAJXWCN-QQFRZGQGSA-N 1 2 469.501 6.166 50 30 JKEALO CCCCCOc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000226757543 570038326 /nfs/dbraw/zinc/03/83/26/570038326.db2.gz IKADZGIWVXKFAK-FPODKLOTSA-N 1 2 495.667 6.635 50 30 JKEALO CCOc1ccc(NC=C(Cl)C(Nc2ccc(OCC)cc2)=[NH+]c2ccc(OCC)cc2)cc1 ZINC000252617656 570086817 /nfs/dbraw/zinc/08/68/17/570086817.db2.gz KXVSBHBXFLSLOC-UHFFFAOYSA-N 1 2 480.008 7.217 50 30 JKEALO CN(C)c1ccc(C=[NH+]Nc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)cc1 ZINC000252643830 570090688 /nfs/dbraw/zinc/09/06/88/570090688.db2.gz ZXMKACKUCWUVQA-FQEVSTJZSA-N 1 2 499.684 6.110 50 30 JKEALO CN(C)c1ccc(C=[NH+]N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000252680079 570094423 /nfs/dbraw/zinc/09/44/23/570094423.db2.gz VLBYFCRUNOPIOJ-SFHVURJKSA-N 1 2 478.043 5.102 50 30 JKEALO