smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)c1ccc(Nc2cc(N3CCOCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002457267 132254536 /nfs/dbraw/zinc/25/45/36/132254536.db2.gz CXVCKBCCYQRRER-UHFFFAOYSA-N 1 2 440.503 4.685 50 10 IJCALO COc1ccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988551 524433946 /nfs/dbraw/zinc/43/39/46/524433946.db2.gz SCKMRZOBIHDQGB-DEOSSOPVSA-N 1 2 444.510 4.796 50 10 IJCALO COc1cccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4CCO[C@H](c5ccccc5)C4)c23)c1 ZINC000604418586 557250202 /nfs/dbraw/zinc/25/02/02/557250202.db2.gz AWULLEHXGNRKAI-VWLOTQADSA-N 1 2 443.499 4.952 50 10 IJCALO COc1cccc(C(=O)c2coc3ccc(O)c(C[N@H+]4CCO[C@H](c5ccccc5)C4)c23)c1 ZINC000604418586 557250204 /nfs/dbraw/zinc/25/02/04/557250204.db2.gz AWULLEHXGNRKAI-VWLOTQADSA-N 1 2 443.499 4.952 50 10 IJCALO COc1ccc(N2CC[NH+]([C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)CC2)cc1 ZINC000057547798 569439532 /nfs/dbraw/zinc/43/95/32/569439532.db2.gz DKMIDVDXGLIMLA-AREMUKBSSA-N 1 2 429.564 4.814 50 10 IJCALO Cc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000013062821 556451280 /nfs/dbraw/zinc/45/12/80/556451280.db2.gz PGURHVIJCBXRIM-MRXNPFEDSA-N 1 2 446.934 4.883 50 10 IJCALO Cc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000013062821 556451284 /nfs/dbraw/zinc/45/12/84/556451284.db2.gz PGURHVIJCBXRIM-MRXNPFEDSA-N 1 2 446.934 4.883 50 10 IJCALO C[N@H+](CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)[C@@H]1CCc2ccccc21 ZINC000029483371 556476379 /nfs/dbraw/zinc/47/63/79/556476379.db2.gz WSYWWSFXDGLZOX-HSZRJFAPSA-N 1 2 444.918 4.673 50 10 IJCALO C[N@@H+](CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)[C@@H]1CCc2ccccc21 ZINC000029483371 556476382 /nfs/dbraw/zinc/47/63/82/556476382.db2.gz WSYWWSFXDGLZOX-HSZRJFAPSA-N 1 2 444.918 4.673 50 10 IJCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1cccnc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000023224621 557075057 /nfs/dbraw/zinc/07/50/57/557075057.db2.gz QEAFXEGZLCSZLA-QHCPKHFHSA-N 1 2 446.503 4.593 50 10 IJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4CCO[C@@H](c5ccccc5)C4)c23)cc1 ZINC000218477915 568758787 /nfs/dbraw/zinc/75/87/87/568758787.db2.gz INVCXROTAOKOJH-RUZDIDTESA-N 1 2 443.499 4.952 50 10 IJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@H+]4CCO[C@@H](c5ccccc5)C4)c23)cc1 ZINC000218477915 568758790 /nfs/dbraw/zinc/75/87/90/568758790.db2.gz INVCXROTAOKOJH-RUZDIDTESA-N 1 2 443.499 4.952 50 10 IJCALO C[C@H]1C[C@H](C)C[NH+](Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000008968959 569491946 /nfs/dbraw/zinc/49/19/46/569491946.db2.gz CGYBCGQMQSDUJC-HOTGVXAUSA-N 1 2 431.488 4.750 50 10 biogenic IJCALO CCCCn1c(C)c(C(=O)OCC)c2c1cc(Br)c(O)c2C[NH+]1CCCC1 ZINC000012411002 521359692 /nfs/dbraw/zinc/35/96/92/521359692.db2.gz SSQCSLXWPZJWTQ-UHFFFAOYSA-N 1 2 437.378 4.990 50 10 IJCALO Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000002975725 555870070 /nfs/dbraw/zinc/87/00/70/555870070.db2.gz LTVUJUOXZLRZOB-UCQKPKSFSA-N 1 2 448.954 4.906 50 10 IJCALO Cc1cc(C)cc(Oc2c(C)oc3c(ccc([O-])c3C[N@@H+](C)C3CC[NH+](C)CC3)c2=O)c1 ZINC000009970913 556319283 /nfs/dbraw/zinc/31/92/83/556319283.db2.gz RYSMRDXTZKSFEY-UHFFFAOYSA-N 1 2 436.552 4.742 50 10 IJCALO Cc1cc(C)cc(Oc2c(C)oc3c(ccc([O-])c3C[N@H+](C)C3CC[NH+](C)CC3)c2=O)c1 ZINC000009970913 556319287 /nfs/dbraw/zinc/31/92/87/556319287.db2.gz RYSMRDXTZKSFEY-UHFFFAOYSA-N 1 2 436.552 4.742 50 10 IJCALO C[C@@H](c1ccccc1)N(Cc1ccccc1O)C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000095465439 569370639 /nfs/dbraw/zinc/37/06/39/569370639.db2.gz BDZDXPYMYBSZBE-SFHVURJKSA-N 1 2 442.475 4.890 50 10 IJCALO C[N@H+](Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21)[C@H]1CCCc2ccccc21 ZINC000023611578 569180068 /nfs/dbraw/zinc/18/00/68/569180068.db2.gz ZALHUYCFNQGWDG-VWLOTQADSA-N 1 2 430.548 4.527 50 10 IJCALO C[N@@H+](Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21)[C@H]1CCCc2ccccc21 ZINC000023611578 569180070 /nfs/dbraw/zinc/18/00/70/569180070.db2.gz ZALHUYCFNQGWDG-VWLOTQADSA-N 1 2 430.548 4.527 50 10 IJCALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc(OC(C)C)cc3)cc12 ZINC000003649863 132267165 /nfs/dbraw/zinc/26/71/65/132267165.db2.gz VEBOURHXXLFZCO-IZZDOVSWSA-N 1 2 431.536 4.819 50 10 IJCALO Cc1cc(C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)c(C)n1-c1cccc(Br)c1 ZINC000084080263 568791786 /nfs/dbraw/zinc/79/17/86/568791786.db2.gz GWTXVZRBRYTDPH-UHFFFAOYSA-N 1 2 436.313 4.690 50 10 IJCALO CCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000009271483 569517720 /nfs/dbraw/zinc/51/77/20/569517720.db2.gz YATAZHXLNUJLRQ-UHFFFAOYSA-N 1 2 425.124 4.899 50 10 IJCALO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000015947237 556567947 /nfs/dbraw/zinc/56/79/47/556567947.db2.gz FKPJKFGXSOMWEY-HNNXBMFYSA-N 1 2 442.766 4.677 50 10 IJCALO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000015947237 556567948 /nfs/dbraw/zinc/56/79/48/556567948.db2.gz FKPJKFGXSOMWEY-HNNXBMFYSA-N 1 2 442.766 4.677 50 10 IJCALO CCOc1ccc(-c2nc(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cs2)cc1OC ZINC000057548309 569439587 /nfs/dbraw/zinc/43/95/87/569439587.db2.gz ZMXZPEOTWYEGGZ-UHFFFAOYSA-N 1 2 439.581 4.548 50 10 IJCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+](C)Cc4ccccc4)c3oc2=O)c(OC)c1 ZINC000008791175 569476183 /nfs/dbraw/zinc/47/61/83/569476183.db2.gz BSMKPGVQPYQDBZ-UHFFFAOYSA-N 1 2 431.488 4.815 50 10 biogenic IJCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+](C)Cc4ccccc4)c3oc2=O)c(OC)c1 ZINC000008791175 569476184 /nfs/dbraw/zinc/47/61/84/569476184.db2.gz BSMKPGVQPYQDBZ-UHFFFAOYSA-N 1 2 431.488 4.815 50 10 biogenic IJCALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2cccc(Cl)c2C)CC1 ZINC000019794033 563023104 /nfs/dbraw/zinc/02/31/04/563023104.db2.gz JZTYIIGPXIETQU-UHFFFAOYSA-N 1 2 441.959 4.798 50 10 IJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4CCO[C@H](c5ccccc5)C4)c23)cc1 ZINC000218477824 568758773 /nfs/dbraw/zinc/75/87/73/568758773.db2.gz INVCXROTAOKOJH-VWLOTQADSA-N 1 2 443.499 4.952 50 10 IJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@H+]4CCO[C@H](c5ccccc5)C4)c23)cc1 ZINC000218477824 568758776 /nfs/dbraw/zinc/75/87/76/568758776.db2.gz INVCXROTAOKOJH-VWLOTQADSA-N 1 2 443.499 4.952 50 10 IJCALO C[C@@H]1C[C@@H](C)C[NH+](Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000008968961 569491953 /nfs/dbraw/zinc/49/19/53/569491953.db2.gz CGYBCGQMQSDUJC-HZPDHXFCSA-N 1 2 431.488 4.750 50 10 biogenic IJCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1cccnc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000023224622 557075047 /nfs/dbraw/zinc/07/50/47/557075047.db2.gz QEAFXEGZLCSZLA-HSZRJFAPSA-N 1 2 446.503 4.593 50 10 IJCALO O=c1cc(-c2ccccc2)oc2c(C[NH+]3CCCCC3)c([O-])c(C[NH+]3CCCCC3)c(O)c12 ZINC000020113084 569334489 /nfs/dbraw/zinc/33/44/89/569334489.db2.gz GALAIDVEZCNHGT-UHFFFAOYSA-N 1 2 448.563 4.843 50 10 biogenic IJCALO Cc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000013062822 556451408 /nfs/dbraw/zinc/45/14/08/556451408.db2.gz PGURHVIJCBXRIM-INIZCTEOSA-N 1 2 446.934 4.883 50 10 IJCALO Cc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000013062822 556451411 /nfs/dbraw/zinc/45/14/11/556451411.db2.gz PGURHVIJCBXRIM-INIZCTEOSA-N 1 2 446.934 4.883 50 10 IJCALO CCCCOc1ccccc1/C=C1/SC(N2CC[NH+](Cc3ccccc3)CC2)=NC1=O ZINC000019799338 556917036 /nfs/dbraw/zinc/91/70/36/556917036.db2.gz KIPLNKDFUOGDBF-PTGBLXJZSA-N 1 2 435.593 4.654 50 10 IJCALO Oc1ccccc1CN1CC[N@H+](Cc2ccccc2O)C1c1c(O)ccc2ccccc21 ZINC000019332356 556737635 /nfs/dbraw/zinc/73/76/35/556737635.db2.gz ZWSYTWUZDWRHIQ-UHFFFAOYSA-N 1 2 426.516 4.973 50 10 IJCALO Oc1ccccc1CN1CC[N@@H+](Cc2ccccc2O)C1c1c(O)ccc2ccccc21 ZINC000019332356 556737636 /nfs/dbraw/zinc/73/76/36/556737636.db2.gz ZWSYTWUZDWRHIQ-UHFFFAOYSA-N 1 2 426.516 4.973 50 10 IJCALO Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000033343267 557121832 /nfs/dbraw/zinc/12/18/32/557121832.db2.gz HYXPAUWATJGMRN-HMAPJEAMSA-N 1 2 446.482 4.806 50 10 IJCALO COc1cc2c(cc1OC)C[N@H+](Cc1c3c(C(=O)c4ccccc4)coc3ccc1O)CC2 ZINC000526052397 569140549 /nfs/dbraw/zinc/14/05/49/569140549.db2.gz DDPGQWJBSVBXNA-UHFFFAOYSA-N 1 2 443.499 4.945 50 10 IJCALO COc1cc2c(cc1OC)C[N@@H+](Cc1c3c(C(=O)c4ccccc4)coc3ccc1O)CC2 ZINC000526052397 569140551 /nfs/dbraw/zinc/14/05/51/569140551.db2.gz DDPGQWJBSVBXNA-UHFFFAOYSA-N 1 2 443.499 4.945 50 10 IJCALO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCN(CC)CC3)c21 ZINC000019794034 569329449 /nfs/dbraw/zinc/32/94/49/569329449.db2.gz IAWVZKMDNALFLH-UHFFFAOYSA-N 1 2 449.595 4.961 50 10 IJCALO C[NH+]1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000022864841 523922307 /nfs/dbraw/zinc/92/23/07/523922307.db2.gz MGSCFBGRMIORPJ-HXUWFJFHSA-N 1 2 435.877 4.949 50 10 IJCALO CN1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000022864841 523922314 /nfs/dbraw/zinc/92/23/14/523922314.db2.gz MGSCFBGRMIORPJ-HXUWFJFHSA-N 1 2 435.877 4.949 50 10 IJCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NC5CCCCC5)cc43)CC2)cc1 ZINC000065002069 556830585 /nfs/dbraw/zinc/83/05/85/556830585.db2.gz YWOUBACPXOIUAO-UHFFFAOYSA-N 1 2 444.579 4.633 50 10 IJCALO COc1ccc(N2CCN(c3c(C(=O)c4ccccc4)c[nH+]c4ccc(F)cc43)CC2)cc1 ZINC000036370358 569088506 /nfs/dbraw/zinc/08/85/06/569088506.db2.gz ISMLJONHTBHETK-UHFFFAOYSA-N 1 2 441.506 4.940 50 10 IJCALO Oc1c([C@H](c2ccccn2)[NH+]2CCN(c3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192791 556996708 /nfs/dbraw/zinc/99/67/08/556996708.db2.gz DSSFOBFPFJKJMX-XMMPIXPASA-N 1 2 430.939 4.900 50 10 IJCALO CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=[NH+]N(C(N)=S)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000051330126 557497580 /nfs/dbraw/zinc/49/75/80/557497580.db2.gz MVHSLZMRKZFDTM-ZLGKEQQUSA-N 1 2 433.625 4.659 50 10 IJCALO COc1ccc(C2N(Cc3ccc(N(C)C)cc3)CC[N@@H+]2Cc2ccc(N(C)C)cc2)cc1 ZINC000019330480 569318475 /nfs/dbraw/zinc/31/84/75/569318475.db2.gz SGUYKBWOZZWATG-UHFFFAOYSA-N 1 2 444.623 4.844 50 10 IJCALO COc1ccc(C2N(Cc3ccc(N(C)C)cc3)CC[N@H+]2Cc2ccc(N(C)C)cc2)cc1 ZINC000019330480 569318476 /nfs/dbraw/zinc/31/84/76/569318476.db2.gz SGUYKBWOZZWATG-UHFFFAOYSA-N 1 2 444.623 4.844 50 10 IJCALO Oc1c([C@@H](c2ccccn2)[NH+]2CCN(c3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192793 556996554 /nfs/dbraw/zinc/99/65/54/556996554.db2.gz DSSFOBFPFJKJMX-DEOSSOPVSA-N 1 2 430.939 4.900 50 10 IJCALO CCCCOc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000033424459 557396374 /nfs/dbraw/zinc/39/63/74/557396374.db2.gz UYOGFYOPHHQNPR-NKFKGCMQSA-N 1 2 435.593 4.654 50 10 IJCALO C[NH+]1CCN([C@@H](c2ccc(Br)cc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000001463081 562922018 /nfs/dbraw/zinc/92/20/18/562922018.db2.gz NPFPTWPOQPRCIZ-FQEVSTJZSA-N 1 2 446.776 4.693 50 10 IJCALO C[NH+]1CCN([C@H](c2ccc(Br)cc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000001463082 562922032 /nfs/dbraw/zinc/92/20/32/562922032.db2.gz NPFPTWPOQPRCIZ-HXUWFJFHSA-N 1 2 446.776 4.693 50 10 IJCALO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCN(C)CC3)c21 ZINC000019794023 563023091 /nfs/dbraw/zinc/02/30/91/563023091.db2.gz PFRAMLWWDAUINJ-UHFFFAOYSA-N 1 2 435.568 4.571 50 10 IJCALO CCC[NH+](CCC)Cc1c(O)ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000002129804 569184311 /nfs/dbraw/zinc/18/43/11/569184311.db2.gz DVNBAWKEGPBOJM-UHFFFAOYSA-N 1 2 449.503 4.903 50 10 biogenic IJCALO COc1cc2c(cc1OC)C[N@H+](Cc1c3c(C(=O)c4ccco4)coc3ccc1O)CC2 ZINC000253407248 569265484 /nfs/dbraw/zinc/26/54/84/569265484.db2.gz JRFIKCCFQAPGKP-UHFFFAOYSA-N 1 2 433.460 4.538 50 10 biogenic IJCALO COc1cc2c(cc1OC)C[N@@H+](Cc1c3c(C(=O)c4ccco4)coc3ccc1O)CC2 ZINC000253407248 569265485 /nfs/dbraw/zinc/26/54/85/569265485.db2.gz JRFIKCCFQAPGKP-UHFFFAOYSA-N 1 2 433.460 4.538 50 10 biogenic IJCALO C[C@@H]1C[C@H](C)C[N@@H+](Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000012876999 525383102 /nfs/dbraw/zinc/38/31/02/525383102.db2.gz CGYBCGQMQSDUJC-IYBDPMFKSA-N 1 2 431.488 4.750 50 10 biogenic IJCALO C[C@@H]1C[C@H](C)C[N@H+](Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000012876999 525383110 /nfs/dbraw/zinc/38/31/10/525383110.db2.gz CGYBCGQMQSDUJC-IYBDPMFKSA-N 1 2 431.488 4.750 50 10 biogenic IJCALO COc1ccc(C[NH2+]Cc2c(O)ccc3c(C)c(Cc4ccccc4)c(=O)oc32)cc1OC ZINC000013628806 556538253 /nfs/dbraw/zinc/53/82/53/556538253.db2.gz HQNNDJVNSWHHSU-UHFFFAOYSA-N 1 2 445.515 4.705 50 10 IJCALO C[N@H+](Cc1ccccc1)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000002128168 569184134 /nfs/dbraw/zinc/18/41/34/569184134.db2.gz HFPBCXJKGUXPJC-UHFFFAOYSA-N 1 2 439.467 4.904 50 10 biogenic IJCALO C[N@@H+](Cc1ccccc1)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000002128168 569184135 /nfs/dbraw/zinc/18/41/35/569184135.db2.gz HFPBCXJKGUXPJC-UHFFFAOYSA-N 1 2 439.467 4.904 50 10 biogenic IJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[N@@H+]3CCC[C@H](C)C3)c(=O)oc21 ZINC000009320631 569522560 /nfs/dbraw/zinc/52/25/60/569522560.db2.gz LBQDUJOOKLHPHV-HNNXBMFYSA-N 1 2 447.487 4.513 50 10 biogenic IJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[N@H+]3CCC[C@H](C)C3)c(=O)oc21 ZINC000009320631 569522561 /nfs/dbraw/zinc/52/25/61/569522561.db2.gz LBQDUJOOKLHPHV-HNNXBMFYSA-N 1 2 447.487 4.513 50 10 biogenic IJCALO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000015947239 556567975 /nfs/dbraw/zinc/56/79/75/556567975.db2.gz FKPJKFGXSOMWEY-OAHLLOKOSA-N 1 2 442.766 4.677 50 10 IJCALO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000015947239 556567978 /nfs/dbraw/zinc/56/79/78/556567978.db2.gz FKPJKFGXSOMWEY-OAHLLOKOSA-N 1 2 442.766 4.677 50 10 IJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[N@@H+]3CCC[C@@H](C)C3)c(=O)oc21 ZINC000011865127 556664992 /nfs/dbraw/zinc/66/49/92/556664992.db2.gz LBQDUJOOKLHPHV-OAHLLOKOSA-N 1 2 447.487 4.513 50 10 biogenic IJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[N@H+]3CCC[C@@H](C)C3)c(=O)oc21 ZINC000011865127 556664996 /nfs/dbraw/zinc/66/49/96/556664996.db2.gz LBQDUJOOKLHPHV-OAHLLOKOSA-N 1 2 447.487 4.513 50 10 biogenic IJCALO COc1ccc(N2CC[NH+](CC(=O)N3c4ccccc4Sc4ccccc43)CC2)cc1 ZINC000054172793 556729213 /nfs/dbraw/zinc/72/92/13/556729213.db2.gz QBPHXDZERJABFE-UHFFFAOYSA-N 1 2 431.561 4.647 50 10 IJCALO Oc1c([C@H](c2ccccn2)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192786 569355742 /nfs/dbraw/zinc/35/57/42/569355742.db2.gz CLHNGODIZDLPGJ-RUZDIDTESA-N 1 2 444.966 4.896 50 10 IJCALO Oc1c([C@H](c2ccccn2)[NH+]2CCN(Cc3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192786 569355743 /nfs/dbraw/zinc/35/57/43/569355743.db2.gz CLHNGODIZDLPGJ-RUZDIDTESA-N 1 2 444.966 4.896 50 10 IJCALO Cc1cc(/C=C2\NC(=O)N(Cc3cccc(C)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000014009956 556354391 /nfs/dbraw/zinc/35/43/91/556354391.db2.gz PYBJABUJNLOTBI-IWIPYMOSSA-N 1 2 428.536 4.561 50 10 IJCALO C[C@H](c1ccccc1)N(Cc1ccccc1O)C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000095465440 569370637 /nfs/dbraw/zinc/37/06/37/569370637.db2.gz BDZDXPYMYBSZBE-GOSISDBHSA-N 1 2 442.475 4.890 50 10 IJCALO COc1ccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000020988756 524435275 /nfs/dbraw/zinc/43/52/75/524435275.db2.gz BFUXYJLLQWSFQY-DEOSSOPVSA-N 1 2 444.510 4.796 50 10 IJCALO C[N@H+](CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)[C@H]1CCc2ccccc21 ZINC000029483373 556476400 /nfs/dbraw/zinc/47/64/00/556476400.db2.gz WSYWWSFXDGLZOX-QHCPKHFHSA-N 1 2 444.918 4.673 50 10 IJCALO C[N@@H+](CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)[C@H]1CCc2ccccc21 ZINC000029483373 556476404 /nfs/dbraw/zinc/47/64/04/556476404.db2.gz WSYWWSFXDGLZOX-QHCPKHFHSA-N 1 2 444.918 4.673 50 10 IJCALO C[N@H+](Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21)[C@@H]1CCCc2ccccc21 ZINC000023611575 569180101 /nfs/dbraw/zinc/18/01/01/569180101.db2.gz ZALHUYCFNQGWDG-RUZDIDTESA-N 1 2 430.548 4.527 50 10 IJCALO C[N@@H+](Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21)[C@@H]1CCCc2ccccc21 ZINC000023611575 569180103 /nfs/dbraw/zinc/18/01/03/569180103.db2.gz ZALHUYCFNQGWDG-RUZDIDTESA-N 1 2 430.548 4.527 50 10 IJCALO Oc1c([C@@H](c2ccccn2)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192788 569355758 /nfs/dbraw/zinc/35/57/58/569355758.db2.gz CLHNGODIZDLPGJ-VWLOTQADSA-N 1 2 444.966 4.896 50 10 IJCALO Oc1c([C@@H](c2ccccn2)[NH+]2CCN(Cc3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192788 569355759 /nfs/dbraw/zinc/35/57/59/569355759.db2.gz CLHNGODIZDLPGJ-VWLOTQADSA-N 1 2 444.966 4.896 50 10 IJCALO CC(C)Nc1cc(N2CCN(c3cccc[nH+]3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641736 132324474 /nfs/dbraw/zinc/32/44/74/132324474.db2.gz AZIKJOPWUIPAHC-UHFFFAOYSA-N 1 2 439.519 4.581 50 10 IJCALO COc1ccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000020988753 524432395 /nfs/dbraw/zinc/43/23/95/524432395.db2.gz BFUXYJLLQWSFQY-XMMPIXPASA-N 1 2 444.510 4.796 50 10 IJCALO COc1ccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988555 524432508 /nfs/dbraw/zinc/43/25/08/524432508.db2.gz SCKMRZOBIHDQGB-XMMPIXPASA-N 1 2 444.510 4.796 50 10 IJCALO CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=[NH+]N(C(N)=S)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000051330130 557497437 /nfs/dbraw/zinc/49/74/37/557497437.db2.gz MVHSLZMRKZFDTM-DMJRHOSBSA-N 1 2 433.625 4.659 50 10 IJCALO COc1ccc(N2CC[NH+]([C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)CC2)cc1 ZINC000057547803 569439573 /nfs/dbraw/zinc/43/95/73/569439573.db2.gz DKMIDVDXGLIMLA-SANMLTNESA-N 1 2 429.564 4.814 50 10 IJCALO C[NH+]1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000022864836 523917920 /nfs/dbraw/zinc/91/79/20/523917920.db2.gz MGSCFBGRMIORPJ-FQEVSTJZSA-N 1 2 435.877 4.949 50 10 IJCALO CN1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000022864836 523917927 /nfs/dbraw/zinc/91/79/27/523917927.db2.gz MGSCFBGRMIORPJ-FQEVSTJZSA-N 1 2 435.877 4.949 50 10 IJCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)N5CCCCCC5)cc43)CC2)cc1 ZINC000065001954 556830256 /nfs/dbraw/zinc/83/02/56/556830256.db2.gz WDUKCDRYMGZFFC-UHFFFAOYSA-N 1 2 444.579 4.586 50 10 IJCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccncc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000019863878 556934246 /nfs/dbraw/zinc/93/42/46/556934246.db2.gz PEDMWZNWSVYTRY-QHCPKHFHSA-N 1 2 446.503 4.593 50 10 IJCALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(C(C)C)c(C)cc3O)CC2)c1C ZINC000025718996 557223232 /nfs/dbraw/zinc/22/32/32/557223232.db2.gz POOFMWBDZOKBGQ-UHFFFAOYSA-N 1 2 444.641 4.564 50 10 IJCALO Cc1cc(C(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1-c1ccc(F)cc1 ZINC000057292062 569430490 /nfs/dbraw/zinc/43/04/90/569430490.db2.gz UTYFHFHTADQNNP-UHFFFAOYSA-N 1 2 439.575 4.531 50 10 IJCALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1 ZINC000032797163 556362716 /nfs/dbraw/zinc/36/27/16/556362716.db2.gz PJATVNXXHYCUNP-AWEZNQCLSA-N 1 2 441.881 4.517 50 10 IJCALO CCCCOc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000013535092 556513224 /nfs/dbraw/zinc/51/32/24/556513224.db2.gz UYOGFYOPHHQNPR-PTGBLXJZSA-N 1 2 435.593 4.654 50 10 IJCALO COc1cccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4CCO[C@@H](c5ccccc5)C4)c23)c1 ZINC000604418585 557250271 /nfs/dbraw/zinc/25/02/71/557250271.db2.gz AWULLEHXGNRKAI-RUZDIDTESA-N 1 2 443.499 4.952 50 10 IJCALO COc1cccc(C(=O)c2coc3ccc(O)c(C[N@H+]4CCO[C@@H](c5ccccc5)C4)c23)c1 ZINC000604418585 557250274 /nfs/dbraw/zinc/25/02/74/557250274.db2.gz AWULLEHXGNRKAI-RUZDIDTESA-N 1 2 443.499 4.952 50 10 IJCALO CCc1c(C)c2ccc(O)c(C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)c2oc1=O ZINC000058104624 563143425 /nfs/dbraw/zinc/14/34/25/563143425.db2.gz JFVRPPLYXUDBJP-UHFFFAOYSA-N 1 2 426.944 4.653 50 10 IJCALO CC[NH+](CC)Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000011866263 569303091 /nfs/dbraw/zinc/30/30/91/569303091.db2.gz XHYTYUSYLPFEBP-UHFFFAOYSA-N 1 2 425.868 4.767 50 10 biogenic IJCALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000019794027 569329381 /nfs/dbraw/zinc/32/93/81/569329381.db2.gz XYVSNMDDKQBYRV-UHFFFAOYSA-N 1 2 435.568 4.960 50 10 IJCALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@H+](C)Cc4ccccc4)c3oc2=O)c1 ZINC000008790245 569476040 /nfs/dbraw/zinc/47/60/40/569476040.db2.gz BWESZLFRZWTKRU-UHFFFAOYSA-N 1 2 431.488 4.815 50 10 biogenic IJCALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@@H+](C)Cc4ccccc4)c3oc2=O)c1 ZINC000008790245 569476041 /nfs/dbraw/zinc/47/60/41/569476041.db2.gz BWESZLFRZWTKRU-UHFFFAOYSA-N 1 2 431.488 4.815 50 10 biogenic IJCALO CN(C)c1ccc(/C=C2\CCC[C@H]3C2=[NH+]N(C(N)=S)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000051330128 193924816 /nfs/dbraw/zinc/92/48/16/193924816.db2.gz MVHSLZMRKZFDTM-RWTLANGKSA-N 1 2 433.625 4.659 50 10 IJCALO Cc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000008450569 556181662 /nfs/dbraw/zinc/18/16/62/556181662.db2.gz PYBJABUJNLOTBI-BUVRLJJBSA-N 1 2 428.536 4.561 50 10 IJCALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019794001 563023011 /nfs/dbraw/zinc/02/30/11/563023011.db2.gz WCKNHHBKOVIVMV-UHFFFAOYSA-N 1 2 434.414 4.550 50 10 IJCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(-c2ccccc2)o1 ZINC000019855993 569330653 /nfs/dbraw/zinc/33/06/53/569330653.db2.gz YQICUTOGKQCTNP-HAVVHWLPSA-N 1 2 429.545 4.735 50 10 IJCALO Cc1cc(C(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1-c1ccc(C)cc1 ZINC000057355084 569431440 /nfs/dbraw/zinc/43/14/40/569431440.db2.gz FXHDGSVSWVCHFC-UHFFFAOYSA-N 1 2 435.612 4.700 50 10 IJCALO COc1ccc(N2CC[NH+](CC(=O)c3c4ccccc4n(C)c3-c3ccccc3)CC2)cc1 ZINC000035529604 524424520 /nfs/dbraw/zinc/42/45/20/524424520.db2.gz CGVGWZLHKFNDBJ-UHFFFAOYSA-N 1 2 439.559 4.859 50 10 IJCALO Cc1cccc(C)c1NC(=O)CN1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000022928788 557049002 /nfs/dbraw/zinc/04/90/02/557049002.db2.gz RABMXEIBYNCXGA-UHFFFAOYSA-N 1 2 437.971 4.572 50 10 IJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[NH+]3CCCCCC3)c(=O)oc21 ZINC000011866209 556665972 /nfs/dbraw/zinc/66/59/72/556665972.db2.gz DRIJSUQIIIDMSF-UHFFFAOYSA-N 1 2 447.487 4.657 50 10 IJCALO CCCC[N@H+](C)Cc1c(O)ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000002138459 569185300 /nfs/dbraw/zinc/18/53/00/569185300.db2.gz PBFFYGCRKQOELB-UHFFFAOYSA-N 1 2 435.476 4.513 50 10 biogenic IJCALO CCCC[N@@H+](C)Cc1c(O)ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000002138459 569185301 /nfs/dbraw/zinc/18/53/01/569185301.db2.gz PBFFYGCRKQOELB-UHFFFAOYSA-N 1 2 435.476 4.513 50 10 biogenic IJCALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12 ZINC000003649886 132267083 /nfs/dbraw/zinc/26/70/83/132267083.db2.gz ZIVQBTZZLOJPLL-DHZHZOJOSA-N 1 2 431.536 4.819 50 10 IJCALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1 ZINC000032797164 556362761 /nfs/dbraw/zinc/36/27/61/556362761.db2.gz PJATVNXXHYCUNP-CQSZACIVSA-N 1 2 441.881 4.517 50 10 IJCALO CN(C)c1ccc(/C=C2\CCC[C@H]3C2=[NH+]N(C(N)=S)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000051330131 557497417 /nfs/dbraw/zinc/49/74/17/557497417.db2.gz MVHSLZMRKZFDTM-PPIOEHGWSA-N 1 2 433.625 4.659 50 10 IJCALO C[NH+](C)c1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1 ZINC000000984558 555594232 /nfs/dbraw/zinc/59/42/32/555594232.db2.gz NFKRMTDLVKYJND-UHFFFAOYSA-N 1 2 438.572 4.505 50 10 IJCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccncc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000019863881 556934296 /nfs/dbraw/zinc/93/42/96/556934296.db2.gz PEDMWZNWSVYTRY-HSZRJFAPSA-N 1 2 446.503 4.593 50 10 IJCALO