smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(OCc4ccccc4)cc3)c(O)c2n1 ZINC000008432705 556172074 /nfs/dbraw/zinc/17/20/74/556172074.db2.gz YAKIHTLSDZJKPO-MHZLTWQESA-N 1 2 447.538 6.424 50 10 IKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(OCc4ccccc4)cc3)c(O)c2n1 ZINC000008432701 556172120 /nfs/dbraw/zinc/17/21/20/556172120.db2.gz YAKIHTLSDZJKPO-HHHXNRCGSA-N 1 2 447.538 6.424 50 10 IKCALO CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(N(C)C)cc2)n2c3ccccc3[nH+]c2N1 ZINC000009288551 556273221 /nfs/dbraw/zinc/27/32/21/556273221.db2.gz GWGICVOTBQOJDA-XMMPIXPASA-N 1 2 441.510 5.169 50 10 IKCALO Cc1ccccc1Nc1c(-c2ccc(Br)o2)[nH+]c2ccc(Br)cn21 ZINC000004793950 557126096 /nfs/dbraw/zinc/12/60/96/557126096.db2.gz XFUWUYSPFGSDOW-UHFFFAOYSA-N 1 2 447.130 6.171 50 10 IKCALO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3cc(-c4nc5ccccc5o4)c(=O)oc31)C2 ZINC000001799123 568908284 /nfs/dbraw/zinc/90/82/84/568908284.db2.gz ZQZBEZCZTRKITD-SOKVYYICSA-N 1 2 444.531 5.707 50 10 biogenic IKCALO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3cc(-c4nc5ccccc5o4)c(=O)oc31)C2 ZINC000001799123 568908286 /nfs/dbraw/zinc/90/82/86/568908286.db2.gz ZQZBEZCZTRKITD-SOKVYYICSA-N 1 2 444.531 5.707 50 10 biogenic IKCALO O=[N+]([O-])c1ccc(Cl)c([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2O)c1 ZINC000036348454 569081852 /nfs/dbraw/zinc/08/18/52/569081852.db2.gz UGUCCAKTMTZTMG-OAQYLSRUSA-N 1 2 432.307 5.404 50 10 IKCALO O=[N+]([O-])c1ccc(Cl)c([C@@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2O)c1 ZINC000036348454 569081853 /nfs/dbraw/zinc/08/18/53/569081853.db2.gz UGUCCAKTMTZTMG-OAQYLSRUSA-N 1 2 432.307 5.404 50 10 IKCALO O=[N+]([O-])c1ccc(Cl)c([C@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2O)c1 ZINC000036348456 569081864 /nfs/dbraw/zinc/08/18/64/569081864.db2.gz UGUCCAKTMTZTMG-NRFANRHFSA-N 1 2 432.307 5.404 50 10 IKCALO O=[N+]([O-])c1ccc(Cl)c([C@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2O)c1 ZINC000036348456 569081865 /nfs/dbraw/zinc/08/18/65/569081865.db2.gz UGUCCAKTMTZTMG-NRFANRHFSA-N 1 2 432.307 5.404 50 10 IKCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@@H]4c4cccnc4)c3oc2=O)cc1 ZINC000036584548 569119805 /nfs/dbraw/zinc/11/98/05/569119805.db2.gz IJXJLSYYFJGVIV-XMMPIXPASA-N 1 2 442.515 5.296 50 10 IKCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@@H]4c4cccnc4)c3oc2=O)cc1 ZINC000036584548 569119806 /nfs/dbraw/zinc/11/98/06/569119806.db2.gz IJXJLSYYFJGVIV-XMMPIXPASA-N 1 2 442.515 5.296 50 10 IKCALO O=C(Nc1c2ccccc2[nH+]c2ccccc21)c1cnn(-c2ccccc2)c1-n1cccc1 ZINC000020415958 569364621 /nfs/dbraw/zinc/36/46/21/569364621.db2.gz WGACBFZLQPPIFO-UHFFFAOYSA-N 1 2 429.483 5.617 50 10 IKCALO CCCSc1nnc2c(n1)O[C@@H](c1ccc([NH+](CCC)CCC)cc1)Nc1ccccc1-2 ZINC000002911255 569424826 /nfs/dbraw/zinc/42/48/26/569424826.db2.gz KIVSPYDNNYNCLW-QHCPKHFHSA-N 1 2 449.624 6.170 50 10 IKCALO COc1ccc(-n2c(C)cc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c2C)cc1 ZINC000022008498 523315258 /nfs/dbraw/zinc/31/52/58/523315258.db2.gz DUHHJAIILLQKCL-HSZRJFAPSA-N 1 2 448.954 5.009 50 10 IKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccc(Br)c2)cc(Cl)c2cccnc12 ZINC000015016782 556486263 /nfs/dbraw/zinc/48/62/63/556486263.db2.gz KNXAAGPALKKPMQ-LJQANCHMSA-N 1 2 440.728 5.953 50 10 IKCALO O=[N+]([O-])c1ccc(-c2ccc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)o2)c(Cl)c1 ZINC000023115454 557005885 /nfs/dbraw/zinc/00/58/85/557005885.db2.gz BOZRKVIWKUZKDC-UHFFFAOYSA-N 1 2 441.940 5.002 50 10 IKCALO CCCC[N@H+](C)Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000002131421 569184913 /nfs/dbraw/zinc/18/49/13/569184913.db2.gz RWZJUHUXGRRCHG-UHFFFAOYSA-N 1 2 439.895 5.157 50 10 biogenic IKCALO CCCC[N@@H+](C)Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000002131421 569184914 /nfs/dbraw/zinc/18/49/14/569184914.db2.gz RWZJUHUXGRRCHG-UHFFFAOYSA-N 1 2 439.895 5.157 50 10 biogenic IKCALO CC(C)C[NH+](Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21)CC(C)C ZINC000002726690 569418718 /nfs/dbraw/zinc/41/87/18/569418718.db2.gz FOYMDGCVLKGUMB-UHFFFAOYSA-N 1 2 447.531 5.386 50 10 biogenic IKCALO COc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[N@H+](C)Cc4ccccc4)c3oc2=O)c1 ZINC000009356680 569525520 /nfs/dbraw/zinc/52/55/20/569525520.db2.gz IDRGADRMBKXQMV-UHFFFAOYSA-N 1 2 445.515 5.123 50 10 biogenic IKCALO COc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[N@@H+](C)Cc4ccccc4)c3oc2=O)c1 ZINC000009356680 569525521 /nfs/dbraw/zinc/52/55/21/569525521.db2.gz IDRGADRMBKXQMV-UHFFFAOYSA-N 1 2 445.515 5.123 50 10 biogenic IKCALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc(OC(C)C)cc3)cc12 ZINC000003648839 132266896 /nfs/dbraw/zinc/26/68/96/132266896.db2.gz DTXNNTFDILNQBK-NTEUORMPSA-N 1 2 429.564 5.973 50 10 IKCALO COc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc1OC ZINC000004757625 132273429 /nfs/dbraw/zinc/27/34/29/132273429.db2.gz FNTDVQZPMAEDJV-UXBLZVDNSA-N 1 2 445.563 5.449 50 10 IKCALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3-n3c(C)ccc3C)c2cc1OC ZINC000012462467 523061676 /nfs/dbraw/zinc/06/16/76/523061676.db2.gz FEPVWASBDHGQJJ-UHFFFAOYSA-N 1 2 432.520 5.268 50 10 IKCALO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012569637 523263627 /nfs/dbraw/zinc/26/36/27/523263627.db2.gz BRRUWXVIAKVPLJ-UHFFFAOYSA-N 1 2 444.604 5.274 50 10 IKCALO C[N@H+](Cc1ccc(N2CCCCC2)cc1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012569637 523263632 /nfs/dbraw/zinc/26/36/32/523263632.db2.gz BRRUWXVIAKVPLJ-UHFFFAOYSA-N 1 2 444.604 5.274 50 10 IKCALO COc1ccc2c(c1)S[C@@H](c1cc3c(cc1Cl)OCO3)CCN2Cc1[nH]c[nH+]c1C ZINC000012246432 525570077 /nfs/dbraw/zinc/57/00/77/525570077.db2.gz SOOZCPZAOAZZKV-OAQYLSRUSA-N 1 2 443.956 5.353 50 10 IKCALO Fc1ccccc1-c1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc3c(c2)OCO3)o1 ZINC000012375693 526405969 /nfs/dbraw/zinc/40/59/69/526405969.db2.gz YEQUXQNEIHQNLN-UHFFFAOYSA-N 1 2 447.853 6.526 50 10 IKCALO CCC[NH+](CCC)c1ccc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc1 ZINC000002906195 555861694 /nfs/dbraw/zinc/86/16/94/555861694.db2.gz QICHVLKERHTPLD-QFIPXVFZSA-N 1 2 435.597 5.780 50 10 IKCALO CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccc(Br)cc3)ccc2[nH+]1 ZINC000004757320 556009791 /nfs/dbraw/zinc/00/97/91/556009791.db2.gz NBSVRPIOLFKBDB-MDWZMJQESA-N 1 2 438.369 5.804 50 10 IKCALO COc1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1[N+](=O)[O-] ZINC000018154485 556685306 /nfs/dbraw/zinc/68/53/06/556685306.db2.gz NCUKGVAQQZZNPE-FQEVSTJZSA-N 1 2 436.855 5.107 50 10 IKCALO Cc1ccc(Nc2c(-c3ccc(Br)o3)[nH+]c3ccc(Br)cn32)cc1 ZINC000004793983 557126106 /nfs/dbraw/zinc/12/61/06/557126106.db2.gz RGGAUOFTKMEVOW-UHFFFAOYSA-N 1 2 447.130 6.171 50 10 IKCALO Clc1ccc2[nH+]c(-c3ccc(Br)o3)c(Nc3ccc4c(c3)OCCO4)n2c1 ZINC000008596436 562953860 /nfs/dbraw/zinc/95/38/60/562953860.db2.gz OKBVZQUWKRFCLM-UHFFFAOYSA-N 1 2 446.688 5.525 50 10 IKCALO COc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1OC ZINC000003648771 132266914 /nfs/dbraw/zinc/26/69/14/132266914.db2.gz JEGMTNOFHVMKJK-XYOKQWHBSA-N 1 2 431.536 5.203 50 10 IKCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@H]4c4cccnc4)c3oc2=O)cc1 ZINC000020763638 523120560 /nfs/dbraw/zinc/12/05/60/523120560.db2.gz IJXJLSYYFJGVIV-DEOSSOPVSA-N 1 2 442.515 5.296 50 10 biogenic IKCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@H]4c4cccnc4)c3oc2=O)cc1 ZINC000020763638 523120570 /nfs/dbraw/zinc/12/05/70/523120570.db2.gz IJXJLSYYFJGVIV-DEOSSOPVSA-N 1 2 442.515 5.296 50 10 biogenic IKCALO COc1ccc(-n2c(C)cc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c2C)cc1 ZINC000022008495 523315003 /nfs/dbraw/zinc/31/50/03/523315003.db2.gz DUHHJAIILLQKCL-QHCPKHFHSA-N 1 2 448.954 5.009 50 10 IKCALO Oc1cc2c(cc1CN1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)oc1ccccc12 ZINC000022030374 526335075 /nfs/dbraw/zinc/33/50/75/526335075.db2.gz VLYDRZCQWUQXCB-UHFFFAOYSA-N 1 2 448.566 6.199 50 10 IKCALO CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2[nH+]1 ZINC000004757336 556009830 /nfs/dbraw/zinc/00/98/30/556009830.db2.gz FKWDBYYJPGMZMK-FMIVXFBMSA-N 1 2 449.551 5.067 50 10 IKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3cccc(Oc4ccccc4)c3)c(O)c2n1 ZINC000015015686 556484762 /nfs/dbraw/zinc/48/47/62/556484762.db2.gz ICTCRAUTUKBQIN-SANMLTNESA-N 1 2 433.511 6.638 50 10 IKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(-c2ccccc2)cc1 ZINC000019842060 556929785 /nfs/dbraw/zinc/92/97/85/556929785.db2.gz ZTUGQVFCLTYCDQ-PLRJNAJWSA-N 1 2 439.584 5.142 50 10 IKCALO CC[N@H+](CCCNC(=O)c1ccc(-n2c(C)cc3c2CC[C@H](C)C3)cc1)c1cccc(C)c1 ZINC000009153314 569508103 /nfs/dbraw/zinc/50/81/03/569508103.db2.gz HGCWDJYYAGHHHT-QFIPXVFZSA-N 1 2 443.635 5.865 50 10 IKCALO CC[N@@H+](CCCNC(=O)c1ccc(-n2c(C)cc3c2CC[C@H](C)C3)cc1)c1cccc(C)c1 ZINC000009153314 569508104 /nfs/dbraw/zinc/50/81/04/569508104.db2.gz HGCWDJYYAGHHHT-QFIPXVFZSA-N 1 2 443.635 5.865 50 10 IKCALO CCn1c2ccccc2nc1/N=N/c1c(Nc2ccc([NH+](C)C)cc2)ccc2ccccc21 ZINC000009311031 569521784 /nfs/dbraw/zinc/52/17/84/569521784.db2.gz BHGGELNYHXFKCM-NVQSTNCTSA-N 1 2 434.547 7.434 50 10 IKCALO Fc1ccccc1-c1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc(Cl)cc2)o1 ZINC000012375692 526405238 /nfs/dbraw/zinc/40/52/38/526405238.db2.gz MXKJCWMNOAFNLS-UHFFFAOYSA-N 1 2 438.289 7.451 50 10 IKCALO CCC[NH+](CCC)c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc1 ZINC000002906196 555861642 /nfs/dbraw/zinc/86/16/42/555861642.db2.gz QICHVLKERHTPLD-JOCHJYFZSA-N 1 2 435.597 5.780 50 10 IKCALO Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)cc1 ZINC000032960693 556571379 /nfs/dbraw/zinc/57/13/79/556571379.db2.gz WOROAHBYKIVYLV-UHFFFAOYSA-N 1 2 434.543 6.008 50 10 IKCALO Oc1c([C@H](c2ccccn2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000019902786 556942326 /nfs/dbraw/zinc/94/23/26/556942326.db2.gz TZGHJILNBSLQPO-XMMPIXPASA-N 1 2 448.929 5.040 50 10 IKCALO COc1ccc(N2CC[NH+](Cc3nc4cc(Cl)ccc4n3Cc3ccccc3)CC2)cc1 ZINC000019923752 556944287 /nfs/dbraw/zinc/94/42/87/556944287.db2.gz DFDMMOMXSMAADB-UHFFFAOYSA-N 1 2 446.982 5.069 50 10 IKCALO Cc1cccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(Br)o3)[nH+]c12 ZINC000004794029 557126120 /nfs/dbraw/zinc/12/61/20/557126120.db2.gz APODFDCRPDMCGI-UHFFFAOYSA-N 1 2 426.270 5.180 50 10 aggregator IKCALO Cc1ccc(-c2ccc(/C=C3\SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)o2)cc1 ZINC000033927454 557378717 /nfs/dbraw/zinc/37/87/17/557378717.db2.gz SDSNPUMVZIJDBQ-ULJHMMPZSA-N 1 2 443.572 5.043 50 10 IKCALO S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000024007534 557390562 /nfs/dbraw/zinc/39/05/62/557390562.db2.gz YNGOFYLVPFXQFB-UHFFFAOYSA-N 1 2 441.394 5.202 50 10 IKCALO CCc1cc2c(oc(=O)c3cnc4c(sc5nc(C)cc(C)c54)c32)c(C[NH+](C)C)c1O ZINC000032501416 568811664 /nfs/dbraw/zinc/81/16/64/568811664.db2.gz CUEGAKHMQVXOGQ-UHFFFAOYSA-N 1 2 433.533 5.051 50 10 IKCALO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc31)C2 ZINC000001799120 568908334 /nfs/dbraw/zinc/90/83/34/568908334.db2.gz LWTOUQIZYBPKCQ-SOKVYYICSA-N 1 2 443.547 5.443 50 10 biogenic IKCALO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc31)C2 ZINC000001799120 568908336 /nfs/dbraw/zinc/90/83/36/568908336.db2.gz LWTOUQIZYBPKCQ-SOKVYYICSA-N 1 2 443.547 5.443 50 10 biogenic IKCALO Oc1c([C@@H](c2ccccn2)[NH+]2CCN(c3ccccc3F)CC2)cc(Cl)c2cccnc12 ZINC000020192797 569355767 /nfs/dbraw/zinc/35/57/67/569355767.db2.gz SCQQYALPWAEOLD-DEOSSOPVSA-N 1 2 448.929 5.040 50 10 IKCALO CCCSc1nnc2c(n1)O[C@H](c1ccc([NH+](CCC)CCC)cc1)Nc1ccccc1-2 ZINC000002911257 569425012 /nfs/dbraw/zinc/42/50/12/569425012.db2.gz KIVSPYDNNYNCLW-HSZRJFAPSA-N 1 2 449.624 6.170 50 10 IKCALO Cc1ccc2[nH+]c(-c3ccc(Br)o3)c(Nc3ccc4c(c3)OCCO4)n2c1 ZINC000009289127 569519522 /nfs/dbraw/zinc/51/95/22/569519522.db2.gz NJIRHUUWPDPJQH-UHFFFAOYSA-N 1 2 426.270 5.180 50 10 IKCALO COc1cccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)c1OC ZINC000003648825 132266901 /nfs/dbraw/zinc/26/69/01/132266901.db2.gz RLBOANYLNSXPKA-JLHYYAGUSA-N 1 2 431.536 5.203 50 10 IKCALO COc1ccc2c(c1)S[C@H](c1cc3c(cc1Cl)OCO3)CCN2Cc1[nH]c[nH+]c1C ZINC000012246431 525569008 /nfs/dbraw/zinc/56/90/08/525569008.db2.gz SOOZCPZAOAZZKV-NRFANRHFSA-N 1 2 443.956 5.353 50 10 IKCALO CCOc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N(CC)CC)cc(C)c3c2)cc1OC ZINC000004757356 556009671 /nfs/dbraw/zinc/00/96/71/556009671.db2.gz SUKFCPQLUZZYJC-GXDHUFHOSA-N 1 2 433.552 5.449 50 10 IKCALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009288528 556272785 /nfs/dbraw/zinc/27/27/85/556272785.db2.gz AFHYWEYSDWKWMI-RUZDIDTESA-N 1 2 437.547 5.338 50 10 IKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3cccc(Oc4ccccc4)c3)c(O)c2n1 ZINC000015015687 556484797 /nfs/dbraw/zinc/48/47/97/556484797.db2.gz ICTCRAUTUKBQIN-AREMUKBSSA-N 1 2 433.511 6.638 50 10 IKCALO S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023115450 557005824 /nfs/dbraw/zinc/00/58/24/557005824.db2.gz CMTMQJUACHQGKX-UHFFFAOYSA-N 1 2 431.388 5.747 50 10 IKCALO CCCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000001310278 568779419 /nfs/dbraw/zinc/77/94/19/568779419.db2.gz BPVKCROQYPSVMS-UHFFFAOYSA-N 1 2 439.151 5.289 50 10 IKCALO CC[N@H+](CCCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1)c1cccc(C)c1 ZINC000006877892 569096241 /nfs/dbraw/zinc/09/62/41/569096241.db2.gz DSLCTNMUHYQBMP-UHFFFAOYSA-N 1 2 429.608 5.619 50 10 IKCALO CC[N@@H+](CCCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1)c1cccc(C)c1 ZINC000006877892 569096243 /nfs/dbraw/zinc/09/62/43/569096243.db2.gz DSLCTNMUHYQBMP-UHFFFAOYSA-N 1 2 429.608 5.619 50 10 IKCALO Oc1c([C@H](c2ccccn2)[NH+]2CCN(c3ccccc3F)CC2)cc(Cl)c2cccnc12 ZINC000020192794 569355796 /nfs/dbraw/zinc/35/57/96/569355796.db2.gz SCQQYALPWAEOLD-XMMPIXPASA-N 1 2 448.929 5.040 50 10 IKCALO C[NH+]1CCN([C@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020265763 569358616 /nfs/dbraw/zinc/35/86/16/569358616.db2.gz JCEPSTIDMNPORW-HXUWFJFHSA-N 1 2 436.770 5.237 50 10 IKCALO C[NH+]1CCN([C@@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020265760 569358673 /nfs/dbraw/zinc/35/86/73/569358673.db2.gz JCEPSTIDMNPORW-FQEVSTJZSA-N 1 2 436.770 5.237 50 10 IKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccccc2OCc2ccccc2)ccc2cccnc21 ZINC000008432524 569464269 /nfs/dbraw/zinc/46/42/69/569464269.db2.gz RQWRNOPXFUSWKH-HHHXNRCGSA-N 1 2 433.511 6.116 50 10 IKCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@H+](C)Cc4ccccc4)c3oc2=O)c(OC)c1 ZINC000008769004 569475027 /nfs/dbraw/zinc/47/50/27/569475027.db2.gz MHASVPYIKQZVJJ-UHFFFAOYSA-N 1 2 445.515 5.123 50 10 biogenic IKCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@@H+](C)Cc4ccccc4)c3oc2=O)c(OC)c1 ZINC000008769004 569475028 /nfs/dbraw/zinc/47/50/28/569475028.db2.gz MHASVPYIKQZVJJ-UHFFFAOYSA-N 1 2 445.515 5.123 50 10 biogenic IKCALO CC(C)[N@@H+](Cc1ccc(N(C)C)cc1)Cn1nc(-c2ccccc2Cl)n(C)c1=S ZINC000040155475 569493987 /nfs/dbraw/zinc/49/39/87/569493987.db2.gz HFRBPFRUZHUGEK-UHFFFAOYSA-N 1 2 430.021 5.206 50 10 IKCALO CC(C)[N@H+](Cc1ccc(N(C)C)cc1)Cn1nc(-c2ccccc2Cl)n(C)c1=S ZINC000040155475 569493988 /nfs/dbraw/zinc/49/39/88/569493988.db2.gz HFRBPFRUZHUGEK-UHFFFAOYSA-N 1 2 430.021 5.206 50 10 IKCALO CC[N@H+](CCCNC(=O)c1ccc(-n2c(C)cc3c2CC[C@@H](C)C3)cc1)c1cccc(C)c1 ZINC000009153315 569508061 /nfs/dbraw/zinc/50/80/61/569508061.db2.gz HGCWDJYYAGHHHT-JOCHJYFZSA-N 1 2 443.635 5.865 50 10 IKCALO CC[N@@H+](CCCNC(=O)c1ccc(-n2c(C)cc3c2CC[C@@H](C)C3)cc1)c1cccc(C)c1 ZINC000009153315 569508062 /nfs/dbraw/zinc/50/80/62/569508062.db2.gz HGCWDJYYAGHHHT-JOCHJYFZSA-N 1 2 443.635 5.865 50 10 IKCALO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000014086441 132356028 /nfs/dbraw/zinc/35/60/28/132356028.db2.gz VFLROUUBSBKEEB-UHFFFAOYSA-N 1 2 444.604 5.274 50 10 IKCALO C[N@H+](Cc1ccc(N2CCCCC2)cc1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000014086441 132356031 /nfs/dbraw/zinc/35/60/31/132356031.db2.gz VFLROUUBSBKEEB-UHFFFAOYSA-N 1 2 444.604 5.274 50 10 IKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccccc2Br)cc(Cl)c2cccnc12 ZINC000006457192 556088866 /nfs/dbraw/zinc/08/88/66/556088866.db2.gz ZGPXGWJYXQSINJ-LJQANCHMSA-N 1 2 440.728 5.953 50 10 IKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccc2Br)cc(Cl)c2cccnc12 ZINC000006457188 556088925 /nfs/dbraw/zinc/08/89/25/556088925.db2.gz ZGPXGWJYXQSINJ-IBGZPJMESA-N 1 2 440.728 5.953 50 10 IKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3cccc(OCc4ccccc4)c3)c(O)c2n1 ZINC000006456128 556088956 /nfs/dbraw/zinc/08/89/56/556088956.db2.gz HCTZDSCZZMIZFD-MHZLTWQESA-N 1 2 447.538 6.424 50 10 IKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3cccc(OCc4ccccc4)c3)c(O)c2n1 ZINC000006456123 556088970 /nfs/dbraw/zinc/08/89/70/556088970.db2.gz HCTZDSCZZMIZFD-HHHXNRCGSA-N 1 2 447.538 6.424 50 10 IKCALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[N@H+]2CC=C(c3ccccc3)CC2)c1O ZINC000013059091 556450039 /nfs/dbraw/zinc/45/00/39/556450039.db2.gz SYRKHGRPLWNISC-UHFFFAOYSA-N 1 2 448.566 6.395 50 10 IKCALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[N@@H+]2CC=C(c3ccccc3)CC2)c1O ZINC000013059091 556450043 /nfs/dbraw/zinc/45/00/43/556450043.db2.gz SYRKHGRPLWNISC-UHFFFAOYSA-N 1 2 448.566 6.395 50 10 IKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccc(Br)c2)cc(Cl)c2cccnc12 ZINC000015016781 556486198 /nfs/dbraw/zinc/48/61/98/556486198.db2.gz KNXAAGPALKKPMQ-IBGZPJMESA-N 1 2 440.728 5.953 50 10 IKCALO S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023115452 557005807 /nfs/dbraw/zinc/00/58/07/557005807.db2.gz HKZMFCNYYNPEGF-UHFFFAOYSA-N 1 2 431.388 5.747 50 10 IKCALO Oc1c(Br)cc(Br)cc1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000023279928 557081784 /nfs/dbraw/zinc/08/17/84/557081784.db2.gz ALSOWWDWZNMFGK-UHFFFAOYSA-N 1 2 441.138 5.346 50 10 IKCALO Oc1c(Br)cc(Br)cc1C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000023279928 557081785 /nfs/dbraw/zinc/08/17/85/557081785.db2.gz ALSOWWDWZNMFGK-UHFFFAOYSA-N 1 2 441.138 5.346 50 10 IKCALO COc1cc2c(cc1OC)C[N@H+](Cc1c3c(C(=O)c4ccsc4)coc3ccc1O)CC2 ZINC000253401219 569265007 /nfs/dbraw/zinc/26/50/07/569265007.db2.gz FKZVXOWAYHYOSN-UHFFFAOYSA-N 1 2 449.528 5.006 50 10 biogenic IKCALO COc1cc2c(cc1OC)C[N@@H+](Cc1c3c(C(=O)c4ccsc4)coc3ccc1O)CC2 ZINC000253401219 569265008 /nfs/dbraw/zinc/26/50/08/569265008.db2.gz FKZVXOWAYHYOSN-UHFFFAOYSA-N 1 2 449.528 5.006 50 10 biogenic IKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccccc1)cc3NCCCn1cc[nH+]c1 ZINC000002292212 569268051 /nfs/dbraw/zinc/26/80/51/569268051.db2.gz SIQHSSZFJWRNIR-UHFFFAOYSA-N 1 2 435.487 5.482 50 10 IKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccc2OCc2ccccc2)ccc2cccnc21 ZINC000008432521 569464295 /nfs/dbraw/zinc/46/42/95/569464295.db2.gz RQWRNOPXFUSWKH-MHZLTWQESA-N 1 2 433.511 6.116 50 10 IKCALO CCOc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1OC ZINC000003649565 132267184 /nfs/dbraw/zinc/26/71/84/132267184.db2.gz LVCFPAXFNANHRH-UKTHLTGXSA-N 1 2 445.563 5.593 50 10 IKCALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12 ZINC000003649579 132267189 /nfs/dbraw/zinc/26/71/89/132267189.db2.gz RSCBMCLZICEJOS-SDNWHVSQSA-N 1 2 429.564 5.973 50 10 aggregator IKCALO C[NH+](C)c1ccc(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741993 132267903 /nfs/dbraw/zinc/26/79/03/132267903.db2.gz DENUBJLNWCCATC-UHFFFAOYSA-N 1 2 438.531 5.839 50 10 IKCALO Cc1ccc(-c2ccc(/C=C3/SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)o2)cc1 ZINC000012436920 525743130 /nfs/dbraw/zinc/74/31/30/525743130.db2.gz SDSNPUMVZIJDBQ-JJIBRWJFSA-N 1 2 443.572 5.043 50 10 IKCALO CCOc1ccccc1/C=C/C(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1 ZINC000004757660 535485589 /nfs/dbraw/zinc/48/55/89/535485589.db2.gz LMGBIRHMDKESTO-FMIVXFBMSA-N 1 2 429.564 5.830 50 10 IKCALO Cc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001011157 555601946 /nfs/dbraw/zinc/60/19/46/555601946.db2.gz QJTCJLIUABTWBW-UCQKPKSFSA-N 1 2 449.551 5.536 50 10 IKCALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009288529 556272901 /nfs/dbraw/zinc/27/29/01/556272901.db2.gz AFHYWEYSDWKWMI-VWLOTQADSA-N 1 2 437.547 5.338 50 10 IKCALO CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(N(C)C)cc2)n2c3ccccc3[nH+]c2N1 ZINC000009288549 556273214 /nfs/dbraw/zinc/27/32/14/556273214.db2.gz GWGICVOTBQOJDA-DEOSSOPVSA-N 1 2 441.510 5.169 50 10 IKCALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1[N+](=O)[O-] ZINC000015016965 556486565 /nfs/dbraw/zinc/48/65/65/556486565.db2.gz NCUKGVAQQZZNPE-HXUWFJFHSA-N 1 2 436.855 5.107 50 10 IKCALO Cc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000033681134 556621219 /nfs/dbraw/zinc/62/12/19/556621219.db2.gz QJTCJLIUABTWBW-OEAKJJBVSA-N 1 2 449.551 5.536 50 10 IKCALO Oc1c([C@@H](c2ccccn2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000019902788 556942273 /nfs/dbraw/zinc/94/22/73/556942273.db2.gz TZGHJILNBSLQPO-DEOSSOPVSA-N 1 2 448.929 5.040 50 10 IKCALO O=c1oc2c(ccc(O)c2C[NH+](Cc2ccccc2)Cc2ccccc2)c2c1CCCC2 ZINC000054219859 568926976 /nfs/dbraw/zinc/92/69/76/568926976.db2.gz DYIRXYJSZROQEG-UHFFFAOYSA-N 1 2 425.528 5.580 50 10 IKCALO CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Cl)c(O)c(C[NH+](C)C)c21 ZINC000096576616 569401465 /nfs/dbraw/zinc/40/14/65/569401465.db2.gz PVYWKLIGFSNZHB-UHFFFAOYSA-N 1 2 432.973 5.068 50 10 IKCALO CC(C)n1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000008984928 569494792 /nfs/dbraw/zinc/49/47/92/569494792.db2.gz ZVOARMGJDMNFMD-UHFFFAOYSA-N 1 2 439.151 5.460 50 10 IKCALO