smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cccc(OC)c2O)CC1 ZINC000012386337 520466267 /nfs/dbraw/zinc/46/62/67/520466267.db2.gz CBXOWEIEFGBZNL-UHFFFAOYSA-N 0 3 451.485 4.808 50 10 JJCAHN COc1cccc(CN2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1O ZINC000034683891 525932765 /nfs/dbraw/zinc/93/27/65/525932765.db2.gz ZFLCNJWZCGSSEI-UHFFFAOYSA-N 0 3 487.021 4.914 50 10 JJCAHN CN(C)CCCNc1cc(N2CCN(c3ccc(F)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009612342 555445104 /nfs/dbraw/zinc/44/51/04/555445104.db2.gz JQCAEFCIWKMVEB-UHFFFAOYSA-N 0 3 499.590 4.869 50 10 JJCAHN CCN1CCC(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2Cc2ccccc2)CC1 ZINC000011216416 555767260 /nfs/dbraw/zinc/76/72/60/555767260.db2.gz FDAJHLAKORSOFC-UHFFFAOYSA-N 0 3 469.054 4.944 50 10 JJCAHN Cc1ccccc1N1OC2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000011691741 555800575 /nfs/dbraw/zinc/80/05/75/555800575.db2.gz LMCZNLCTHQTFPL-TZRRMPRUSA-N 0 3 461.949 4.766 50 10 JJCAHN COc1cccc(C[NH+]2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1[O-] ZINC000012040047 555892808 /nfs/dbraw/zinc/89/28/08/555892808.db2.gz AQDHKSRWTBCSKG-HSZRJFAPSA-N 0 3 494.661 4.691 50 10 JJCAHN COc1cccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1O ZINC000012040047 555892813 /nfs/dbraw/zinc/89/28/13/555892813.db2.gz AQDHKSRWTBCSKG-HSZRJFAPSA-N 0 3 494.661 4.691 50 10 JJCAHN COc1cccc(C[C@@H](C2CC[NH+](Cc3cc(OC)ccc3[O-])CC2)N(C)C(=O)c2ccco2)c1 ZINC000012054153 555897573 /nfs/dbraw/zinc/89/75/73/555897573.db2.gz FNQSXLOCKCOMDH-VWLOTQADSA-N 0 3 478.589 4.598 50 10 JJCAHN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1O ZINC000018167970 556297711 /nfs/dbraw/zinc/29/77/11/556297711.db2.gz SWQASVHFACEOHY-VWPQPMDRSA-N 0 3 485.323 4.759 50 10 JJCAHN COc1cccc([C@H]2CC(c3ccccc3O)=NC3(CCN(Cc4ccccc4)CC3)N2)c1O ZINC000032955224 556569571 /nfs/dbraw/zinc/56/95/71/556569571.db2.gz RDQCPRYZNDFNKP-XMMPIXPASA-N 0 3 457.574 4.622 50 10 JJCAHN CC[C@@H](C(=O)Nc1ccc(N2CCCN(Cc3cccc(OC)c3O)CC2)nc1)c1ccccc1 ZINC000034681898 569643447 /nfs/dbraw/zinc/64/34/47/569643447.db2.gz GQTMZOAWFWDPBO-XMMPIXPASA-N 0 3 474.605 4.640 50 10 JJCAHN CC[C@@H](C(=O)Nc1ccc(N2CCC[N@H+](Cc3cccc(OC)c3[O-])CC2)nc1)c1ccccc1 ZINC000034681898 569643448 /nfs/dbraw/zinc/64/34/48/569643448.db2.gz GQTMZOAWFWDPBO-XMMPIXPASA-N 0 3 474.605 4.640 50 10 JJCAHN CC[C@@H](C(=O)Nc1ccc(N2CCC[N@@H+](Cc3cccc(OC)c3[O-])CC2)nc1)c1ccccc1 ZINC000034681898 569643449 /nfs/dbraw/zinc/64/34/49/569643449.db2.gz GQTMZOAWFWDPBO-XMMPIXPASA-N 0 3 474.605 4.640 50 10 JJCAHN COc1cccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000065298125 569670738 /nfs/dbraw/zinc/67/07/38/569670738.db2.gz BJMLSHZGPQPRNA-JOCHJYFZSA-N 0 3 472.427 4.888 50 10 biogenic JJCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000095393422 569722972 /nfs/dbraw/zinc/72/29/72/569722972.db2.gz JLZYOXVPSOBRAM-ZNZIZOMTSA-N 0 3 471.557 4.511 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000101155938 569784951 /nfs/dbraw/zinc/78/49/51/569784951.db2.gz HTWFYLIVGNAONG-ZRBLBEILSA-N 0 3 465.912 4.596 50 10 JJCAHN Cc1ccccc1N1OC2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238901349 570047755 /nfs/dbraw/zinc/04/77/55/570047755.db2.gz LMCZNLCTHQTFPL-SMIHKQSGSA-N 0 3 461.949 4.766 50 10 JJCAHN COc1ccc([C@@H]2C[N@H+](Cc3ccc(OC)cc3[O-])C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000247926526 570071375 /nfs/dbraw/zinc/07/13/75/570071375.db2.gz ILVAQNHNQBAJHN-CUBQBAPOSA-N 0 3 492.591 4.813 50 10 JJCAHN COc1ccc([C@@H]2C[N@@H+](Cc3ccc(OC)cc3[O-])C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000247926526 570071376 /nfs/dbraw/zinc/07/13/76/570071376.db2.gz ILVAQNHNQBAJHN-CUBQBAPOSA-N 0 3 492.591 4.813 50 10 JJCAHN CCCCC1(CN2CCN(Cc3ccccc3)CC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000020458387 519917587 /nfs/dbraw/zinc/91/75/87/519917587.db2.gz ARVOYWMDHKCDEK-UHFFFAOYSA-N 0 3 496.655 4.976 50 10 JJCAHN CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000015073952 555872017 /nfs/dbraw/zinc/87/20/17/555872017.db2.gz YYQKQILYJQWSHF-NRFANRHFSA-N 0 3 450.579 4.766 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)cc1 ZINC000018178455 556298692 /nfs/dbraw/zinc/29/86/92/556298692.db2.gz GOPYGJAUHOZQFQ-ZLNRFVROSA-N 0 3 492.373 4.566 50 10 JJCAHN Cc1oc2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)NCc1ccccc1 ZINC000019794046 556373515 /nfs/dbraw/zinc/37/35/15/556373515.db2.gz OVGLKHRPXHCRMD-UHFFFAOYSA-N 0 3 469.585 4.695 50 10 JJCAHN CCCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000101509419 569801235 /nfs/dbraw/zinc/80/12/35/569801235.db2.gz RMIKWGWBLWYHJM-UODIDJSMSA-N 0 3 471.557 4.593 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)cc1 ZINC000102722703 569817321 /nfs/dbraw/zinc/81/73/21/569817321.db2.gz GOPYGJAUHOZQFQ-DNVJHFABSA-N 0 3 492.373 4.566 50 10 JJCAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000102721849 569817361 /nfs/dbraw/zinc/81/73/61/569817361.db2.gz PWQXOIODGMEKMN-RBZQAINGSA-N 0 3 461.949 4.766 50 10 JJCAHN Cc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000137952781 569865592 /nfs/dbraw/zinc/86/55/92/569865592.db2.gz MJQICELWPUGOSS-KMDXXIMOSA-N 0 3 461.949 4.766 50 10 JJCAHN CCCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000238924260 570047934 /nfs/dbraw/zinc/04/79/34/570047934.db2.gz RMIKWGWBLWYHJM-TWJOJJKGSA-N 0 3 471.557 4.593 50 10 JJCAHN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000245309366 570062982 /nfs/dbraw/zinc/06/29/82/570062982.db2.gz CIQOCJARJXPGFH-OSSDZZHWSA-N 0 3 498.966 4.911 50 10 JJCAHN COc1cccc(C[C@H](C2CC[NH+](Cc3cccc(OC)c3[O-])CC2)N(C)C(=O)c2ccco2)c1 ZINC000014888172 526079135 /nfs/dbraw/zinc/07/91/35/526079135.db2.gz ZEFCCPWJCIIJNS-XMMPIXPASA-N 0 3 478.589 4.598 50 10 JJCAHN CCOc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc(OCC)c1OCC ZINC000009529625 555323937 /nfs/dbraw/zinc/32/39/37/555323937.db2.gz GVEPPIBFCBOVOW-QHCPKHFHSA-N 0 3 469.626 4.516 50 10 JJCAHN Cc1cc(CN[C@@H](C)c2cc3ccccc3o2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009671476 555391054 /nfs/dbraw/zinc/39/10/54/555391054.db2.gz KYUPZWNVHRWHGN-FQEVSTJZSA-N 0 3 493.629 4.712 50 10 JJCAHN COc1cccc(C[NH+]2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1[O-] ZINC000022241853 555895495 /nfs/dbraw/zinc/89/54/95/555895495.db2.gz BIDZQZMLGMXZDF-UHFFFAOYSA-N 0 3 499.655 4.547 50 10 JJCAHN CCOc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc(OCC)c1OCC ZINC000013007781 556199157 /nfs/dbraw/zinc/19/91/57/556199157.db2.gz XHYBYTBHLLLVJL-RUZDIDTESA-N 0 3 495.664 4.832 50 10 JJCAHN Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008159 556199737 /nfs/dbraw/zinc/19/97/37/556199737.db2.gz BZGQLSIDXOCSIJ-QFIPXVFZSA-N 0 3 452.986 4.719 50 10 JJCAHN COc1cccc([C@@H]2CC(c3ccccc3O)=NC3(CCN(Cc4ccccc4)CC3)N2)c1O ZINC000032955223 556569540 /nfs/dbraw/zinc/56/95/40/556569540.db2.gz RDQCPRYZNDFNKP-DEOSSOPVSA-N 0 3 457.574 4.622 50 10 JJCAHN Cc1ccc(N(C2CCN(Cc3ccccc3O)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000034683959 569644815 /nfs/dbraw/zinc/64/48/15/569644815.db2.gz FWMGCKSTMVXSAO-UHFFFAOYSA-N 0 3 454.567 4.700 50 10 JJCAHN COc1cccc(CN2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)CC2)c1O ZINC000034683895 569644831 /nfs/dbraw/zinc/64/48/31/569644831.db2.gz MOOLZFVKHSNXDO-UHFFFAOYSA-N 0 3 466.603 4.569 50 10 JJCAHN COc1ccc(C2=NC3(CCN(Cc4ccccc4)CC3)N[C@H](c3ccccc3O)C2)cc1OC ZINC000065297881 569670540 /nfs/dbraw/zinc/67/05/40/569670540.db2.gz AKOJZWBPQQLILY-VWLOTQADSA-N 0 3 471.601 4.925 50 10 biogenic JJCAHN [O-]c1ccccc1C[N@@H+]1CCCN(c2nc(Cc3ccccc3)nc3c2cnn3-c2ccccc2)CC1 ZINC000035925667 569728946 /nfs/dbraw/zinc/72/89/46/569728946.db2.gz TXKOPAKADXMKQN-UHFFFAOYSA-N 0 3 490.611 4.824 50 10 JJCAHN [O-]c1ccccc1C[N@H+]1CCCN(c2nc(Cc3ccccc3)nc3c2cnn3-c2ccccc2)CC1 ZINC000035925667 569728948 /nfs/dbraw/zinc/72/89/48/569728948.db2.gz TXKOPAKADXMKQN-UHFFFAOYSA-N 0 3 490.611 4.824 50 10 JJCAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000137588982 569865097 /nfs/dbraw/zinc/86/50/97/569865097.db2.gz PWQXOIODGMEKMN-KMDXXIMOSA-N 0 3 461.949 4.766 50 10 JJCAHN [O-]c1ccccc1C[NH+]1CCC(c2nnc(SCCc3ccccc3)n2C[C@H]2CCCO2)CC1 ZINC000014982464 526372419 /nfs/dbraw/zinc/37/24/19/526372419.db2.gz MWILSOJBUOMURR-XMMPIXPASA-N 0 3 478.662 4.877 50 10 JJCAHN Cc1cc(CN[C@H](C)c2cc3ccccc3o2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009671477 555391062 /nfs/dbraw/zinc/39/10/62/555391062.db2.gz KYUPZWNVHRWHGN-HXUWFJFHSA-N 0 3 493.629 4.712 50 10 JJCAHN C[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)C1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000009594551 555410677 /nfs/dbraw/zinc/41/06/77/555410677.db2.gz FWLYOJOWJGWTGG-YZUZCNPQSA-N 0 3 479.330 4.596 50 10 JJCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCN(Cc4ccsc4)CC3)CC2)c1 ZINC000023360708 556048934 /nfs/dbraw/zinc/04/89/34/556048934.db2.gz PWKZBXMMYHGWMG-UHFFFAOYSA-N 0 3 490.673 4.796 50 10 JJCAHN O=C(Nc1ccc(N2CCC[N@@H+](Cc3ccccc3[O-])CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000034681626 569643315 /nfs/dbraw/zinc/64/33/15/569643315.db2.gz WBGFENPTADZESD-UHFFFAOYSA-N 0 3 470.495 4.771 50 10 JJCAHN O=C(Nc1ccc(N2CCC[N@H+](Cc3ccccc3[O-])CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000034681626 569643316 /nfs/dbraw/zinc/64/33/16/569643316.db2.gz WBGFENPTADZESD-UHFFFAOYSA-N 0 3 470.495 4.771 50 10 JJCAHN CC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3cccc(OC)c3O)CC2)nc1)c1ccccc1 ZINC000034681897 569643562 /nfs/dbraw/zinc/64/35/62/569643562.db2.gz GQTMZOAWFWDPBO-DEOSSOPVSA-N 0 3 474.605 4.640 50 10 JJCAHN CC[C@H](C(=O)Nc1ccc(N2CCC[N@H+](Cc3cccc(OC)c3[O-])CC2)nc1)c1ccccc1 ZINC000034681897 569643563 /nfs/dbraw/zinc/64/35/63/569643563.db2.gz GQTMZOAWFWDPBO-DEOSSOPVSA-N 0 3 474.605 4.640 50 10 JJCAHN CC[C@H](C(=O)Nc1ccc(N2CCC[N@@H+](Cc3cccc(OC)c3[O-])CC2)nc1)c1ccccc1 ZINC000034681897 569643565 /nfs/dbraw/zinc/64/35/65/569643565.db2.gz GQTMZOAWFWDPBO-DEOSSOPVSA-N 0 3 474.605 4.640 50 10 JJCAHN CC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3ccc(N(C)C)cc3)CC2)nc1)c1ccccc1 ZINC000034681879 569643619 /nfs/dbraw/zinc/64/36/19/569643619.db2.gz RGJUDFGBHDVXML-MHZLTWQESA-N 0 3 471.649 4.992 50 10 JJCAHN CCc1ccc(N(C2CCN(Cc3cccc(OC)c3O)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034683975 569644758 /nfs/dbraw/zinc/64/47/58/569644758.db2.gz UMOCNVMISQJKPQ-UHFFFAOYSA-N 0 3 480.630 4.823 50 10 JJCAHN Cc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102170797 569810738 /nfs/dbraw/zinc/81/07/38/569810738.db2.gz MJQICELWPUGOSS-RBZQAINGSA-N 0 3 461.949 4.766 50 10 JJCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102693058 569815916 /nfs/dbraw/zinc/81/59/16/569815916.db2.gz JXQVHMLNHIEVKH-PWRODBHTSA-N 0 3 455.297 4.750 50 10 JJCAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102708148 569816906 /nfs/dbraw/zinc/81/69/06/569816906.db2.gz MAUORQKITLUXHE-KKUQBAQOSA-N 0 3 471.557 4.593 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000102754775 569821091 /nfs/dbraw/zinc/82/10/91/569821091.db2.gz HTWFYLIVGNAONG-DNVJHFABSA-N 0 3 465.912 4.596 50 10 JJCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000136430955 569864650 /nfs/dbraw/zinc/86/46/50/569864650.db2.gz JLZYOXVPSOBRAM-KKUQBAQOSA-N 0 3 471.557 4.511 50 10 JJCAHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000229967799 570042834 /nfs/dbraw/zinc/04/28/34/570042834.db2.gz ALABFLUHXVUNGN-ISJGIBHGSA-N 0 3 458.514 4.622 50 10 JJCAHN Cc1ccccc1N1OC2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000238901348 570047759 /nfs/dbraw/zinc/04/77/59/570047759.db2.gz LMCZNLCTHQTFPL-HJOGWXRNSA-N 0 3 461.949 4.766 50 10 JJCAHN CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(N3CCCC3)cc2)CC1 ZINC000014993575 523952986 /nfs/dbraw/zinc/95/29/86/523952986.db2.gz AEALRMXUJPSXLF-LJAQVGFWSA-N 0 3 485.676 4.616 50 10 JJCAHN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000043726956 525511656 /nfs/dbraw/zinc/51/16/56/525511656.db2.gz CIQOCJARJXPGFH-QPPCPWFDSA-N 0 3 498.966 4.911 50 10 JJCAHN COc1cccc(CN2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1O ZINC000034683961 525933066 /nfs/dbraw/zinc/93/30/66/525933066.db2.gz ZTZJTOULKWOZSN-UHFFFAOYSA-N 0 3 484.593 4.708 50 10 JJCAHN COc1cccc(CN2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccccc3)CC2)c1O ZINC000034683952 569644813 /nfs/dbraw/zinc/64/48/13/569644813.db2.gz AONICOPZXINUGD-UHFFFAOYSA-N 0 3 466.603 4.569 50 10 JJCAHN O=S(=O)(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CCN(Cc2ccccc2O)CC1 ZINC000034683924 569644837 /nfs/dbraw/zinc/64/48/37/569644837.db2.gz HOKMPIWYOZUWMN-UHFFFAOYSA-N 0 3 458.530 4.530 50 10 JJCAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102708155 569816866 /nfs/dbraw/zinc/81/68/66/569816866.db2.gz MAUORQKITLUXHE-UODIDJSMSA-N 0 3 471.557 4.593 50 10 JJCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000009019653 554866994 /nfs/dbraw/zinc/86/69/94/554866994.db2.gz JXQVHMLNHIEVKH-QHAWAJNXSA-N 0 3 455.297 4.750 50 10 JJCAHN Cc1cc2c(n1-c1ccc(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)cc1)CCCC2 ZINC000020532485 555802673 /nfs/dbraw/zinc/80/26/73/555802673.db2.gz DOIGAPSJZHXJLL-UHFFFAOYSA-N 0 3 470.661 4.602 50 10 JJCAHN COc1cccc([O-])c1C[NH+]1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000011869454 555845973 /nfs/dbraw/zinc/84/59/73/555845973.db2.gz JEOIYSOVTMVVSM-HHHXNRCGSA-N 0 3 485.628 4.924 50 10 JJCAHN COc1ccc([O-])c(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1 ZINC000012037489 555890702 /nfs/dbraw/zinc/89/07/02/555890702.db2.gz PINUEAPBGNSMBG-MUUNZHRXSA-N 0 3 485.628 4.924 50 10 JJCAHN COc1ccc([O-])c(C[NH+]2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1 ZINC000012037545 555890721 /nfs/dbraw/zinc/89/07/21/555890721.db2.gz ULEQXKPVCQKXCH-DEOSSOPVSA-N 0 3 494.661 4.691 50 10 JJCAHN COc1ccc(O)c(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1 ZINC000012037545 555890723 /nfs/dbraw/zinc/89/07/23/555890723.db2.gz ULEQXKPVCQKXCH-DEOSSOPVSA-N 0 3 494.661 4.691 50 10 JJCAHN CCOc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc(OCC)c1OCC ZINC000013007783 556199199 /nfs/dbraw/zinc/19/91/99/556199199.db2.gz XHYBYTBHLLLVJL-VWLOTQADSA-N 0 3 495.664 4.832 50 10 JJCAHN COc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298103 569670711 /nfs/dbraw/zinc/67/07/11/569670711.db2.gz WWZUOZYQYWDEFF-JOCHJYFZSA-N 0 3 472.427 4.888 50 10 biogenic JJCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4C)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000100709876 569767474 /nfs/dbraw/zinc/76/74/74/569767474.db2.gz JLZYOXVPSOBRAM-TWJOJJKGSA-N 0 3 471.557 4.511 50 10 JJCAHN Cc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000229968829 570042789 /nfs/dbraw/zinc/04/27/89/570042789.db2.gz MJQICELWPUGOSS-TZRRMPRUSA-N 0 3 461.949 4.766 50 10 JJCAHN CCN1CCN(CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCC4)cc2)CC1 ZINC000020489477 521681389 /nfs/dbraw/zinc/68/13/89/521681389.db2.gz MTKWLTWVZBHGPK-UHFFFAOYSA-N 0 3 470.661 4.781 50 10 JJCAHN CCN1CCN(CCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1 ZINC000033031572 521683616 /nfs/dbraw/zinc/68/36/16/521683616.db2.gz IGLKBVYNDOVMPW-UHFFFAOYSA-N 0 3 470.661 4.781 50 10 JJCAHN CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(N3CCCC3)cc2)CC1 ZINC000014993577 523953378 /nfs/dbraw/zinc/95/33/78/523953378.db2.gz AEALRMXUJPSXLF-GDLZYMKVSA-N 0 3 485.676 4.616 50 10 JJCAHN COc1cccc(C[C@@H](C2CC[NH+](Cc3cccc(OC)c3[O-])CC2)N(C)C(=O)c2ccco2)c1 ZINC000014888170 526071629 /nfs/dbraw/zinc/07/16/29/526071629.db2.gz ZEFCCPWJCIIJNS-DEOSSOPVSA-N 0 3 478.589 4.598 50 10 JJCAHN CN(C)c1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000002047210 554009879 /nfs/dbraw/zinc/00/98/79/554009879.db2.gz VMCOQLKKSNQANE-UHFFFAOYSA-N 0 3 451.578 4.591 50 10 in-vivo JJCAHN CN(C)c1ccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000002047210 554009882 /nfs/dbraw/zinc/00/98/82/554009882.db2.gz VMCOQLKKSNQANE-UHFFFAOYSA-N 0 3 451.578 4.591 50 10 in-vivo JJCAHN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000009281925 555051650 /nfs/dbraw/zinc/05/16/50/555051650.db2.gz CIQOCJARJXPGFH-GFQWBHFJSA-N 0 3 498.966 4.911 50 10 JJCAHN Cc1cc2c(n1-c1ccc(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)cc1)CC[C@H](C)C2 ZINC000020532494 555802651 /nfs/dbraw/zinc/80/26/51/555802651.db2.gz JPSUZRFCIBTOKW-DEOSSOPVSA-N 0 3 484.688 4.848 50 10 JJCAHN [O-]c1ccccc1C[NH+]1CCC(c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)CC1 ZINC000012164366 555932218 /nfs/dbraw/zinc/93/22/18/555932218.db2.gz ADYMXIJXWQBSCA-QHCPKHFHSA-N 0 3 464.635 4.683 50 10 JJCAHN CCOc1ccc(C2=NCc3cc(C4=NCc5cc(N6CCN(C)CC6)ccc5N4)ccc3N2)cc1 ZINC000025782818 556234605 /nfs/dbraw/zinc/23/46/05/556234605.db2.gz LARVTWLLJUQYBB-UHFFFAOYSA-N 0 3 480.616 4.582 50 10 JJCAHN CC[C@@H](C(=O)Nc1ccc(N2CCCN(Cc3ccc(N(C)C)cc3)CC2)nc1)c1ccccc1 ZINC000034681880 569643452 /nfs/dbraw/zinc/64/34/52/569643452.db2.gz RGJUDFGBHDVXML-HHHXNRCGSA-N 0 3 471.649 4.992 50 10 JJCAHN COc1cccc(CN2CCC(N(C(=O)c3ccc(F)cc3)c3ccc(OC)c(OC)c3)CC2)c1O ZINC000034683234 569644355 /nfs/dbraw/zinc/64/43/55/569644355.db2.gz FRHFCSNCVUWGDT-UHFFFAOYSA-N 0 3 494.563 4.869 50 10 JJCAHN COc1cccc(N(C(=O)c2ccc(F)cc2)C2CCN(Cc3cccc(OC)c3O)CC2)c1 ZINC000034683421 569644359 /nfs/dbraw/zinc/64/43/59/569644359.db2.gz LORWOSUYVOKYNV-UHFFFAOYSA-N 0 3 464.537 4.860 50 10 JJCAHN COc1cccc(N(C2CCN(Cc3ccccc3O)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034684002 569644811 /nfs/dbraw/zinc/64/48/11/569644811.db2.gz BWCPYAFMPHSTFE-UHFFFAOYSA-N 0 3 466.603 4.569 50 10 JJCAHN COc1ccc(CCN[C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1OC ZINC000100712869 569767464 /nfs/dbraw/zinc/76/74/64/569767464.db2.gz UWIJXDXRDFCVLY-IOLSIOFCSA-N 0 3 458.518 4.583 50 10 JJCAHN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCc2ccccc2)c2ccccc12 ZINC000101359923 569794278 /nfs/dbraw/zinc/79/42/78/569794278.db2.gz HFIKYBCDMVMSNC-YABZZONLSA-N 0 3 464.569 4.598 50 10 JJCAHN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)CN(C)Cc2ccccc2)c2ccccc12 ZINC000101366248 569794498 /nfs/dbraw/zinc/79/44/98/569794498.db2.gz AASCVVRBCAYONM-UPKGHWAZSA-N 0 3 478.596 4.940 50 10 JJCAHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000102731760 569818070 /nfs/dbraw/zinc/81/80/70/569818070.db2.gz ALABFLUHXVUNGN-CCDWMCETSA-N 0 3 458.514 4.622 50 10 JJCAHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000102731762 569818156 /nfs/dbraw/zinc/81/81/56/569818156.db2.gz ALABFLUHXVUNGN-DSNGMDLFSA-N 0 3 458.514 4.622 50 10 JJCAHN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1O ZINC000102740222 569819193 /nfs/dbraw/zinc/81/91/93/569819193.db2.gz SWQASVHFACEOHY-KCZVDYSFSA-N 0 3 485.323 4.759 50 10 JJCAHN CN1CCN(CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1 ZINC000020902535 195241648 /nfs/dbraw/zinc/24/16/48/195241648.db2.gz ZPELVPBRBKOEJY-UHFFFAOYSA-N 0 3 470.661 4.781 50 10 JJCAHN Cc1ccc(CSc2nccc3c2ccn3CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000033298600 524649124 /nfs/dbraw/zinc/64/91/24/524649124.db2.gz UFTGMCFYPPGHHW-UHFFFAOYSA-N 0 3 499.684 4.705 50 10 JJCAHN C[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)C1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069336 555626302 /nfs/dbraw/zinc/62/63/02/555626302.db2.gz FWLYOJOWJGWTGG-ZFGGDYGUSA-N 0 3 479.330 4.596 50 10 JJCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(NCc3cccc(F)c3F)CC2)c1 ZINC000011839679 555832488 /nfs/dbraw/zinc/83/24/88/555832488.db2.gz ABWQZJYJMMTMME-UHFFFAOYSA-N 0 3 451.517 4.984 50 10 JJCAHN [O-]c1ccccc1C[NH+]1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 ZINC000012164376 555932190 /nfs/dbraw/zinc/93/21/90/555932190.db2.gz ADYMXIJXWQBSCA-HSZRJFAPSA-N 0 3 464.635 4.683 50 10 JJCAHN CN(C)c1ccc(CN2CCCN(c3ccc(NC(=O)Nc4ccc(F)cc4F)cn3)CC2)cc1 ZINC000034682099 569643836 /nfs/dbraw/zinc/64/38/36/569643836.db2.gz CEVABUWGUXLUMO-UHFFFAOYSA-N 0 3 480.563 4.782 50 10 JJCAHN COc1cccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3cccc(C)c3)CC2)c1O ZINC000034683938 569644827 /nfs/dbraw/zinc/64/48/27/569644827.db2.gz HHSAFVCBHZHORT-UHFFFAOYSA-N 0 3 484.593 4.708 50 10 JJCAHN CCCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccccc3[O-])CC2)n1 ZINC000035924691 569728165 /nfs/dbraw/zinc/72/81/65/569728165.db2.gz KRZBTHHEDGKQHB-UHFFFAOYSA-N 0 3 470.621 4.884 50 10 JJCAHN CCCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCC[N@@H+](Cc3ccccc3[O-])CC2)n1 ZINC000035924691 569728166 /nfs/dbraw/zinc/72/81/66/569728166.db2.gz KRZBTHHEDGKQHB-UHFFFAOYSA-N 0 3 470.621 4.884 50 10 JJCAHN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1O ZINC000101099681 569782595 /nfs/dbraw/zinc/78/25/95/569782595.db2.gz SWQASVHFACEOHY-SJBKTWHCSA-N 0 3 485.323 4.759 50 10 JJCAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000230071409 570044337 /nfs/dbraw/zinc/04/43/37/570044337.db2.gz MAUORQKITLUXHE-JIMJEQGWSA-N 0 3 471.557 4.593 50 10 JJCAHN O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)cc1NCc1ccco1 ZINC000016425723 527362052 /nfs/dbraw/zinc/36/20/52/527362052.db2.gz COIFESHLDVDNBH-UHFFFAOYSA-N 0 3 458.518 4.981 50 10 JJCAHN O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000009665667 555376703 /nfs/dbraw/zinc/37/67/03/555376703.db2.gz HJLGCPZTOWGAII-UHFFFAOYSA-N 0 3 483.362 4.887 50 10 JJCAHN CN(C)CCCNc1cc(N2CCN(c3ccccc3F)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009612343 555445172 /nfs/dbraw/zinc/44/51/72/555445172.db2.gz FUGATQUUHVVRBQ-UHFFFAOYSA-N 0 3 499.590 4.869 50 10 JJCAHN Cc1ccc(N(C2CCN(Cc3ccccc3O)CC2)S(=O)(=O)c2ccc(F)cc2)cc1F ZINC000034684010 569644756 /nfs/dbraw/zinc/64/47/56/569644756.db2.gz HWMIMUHOFATTPL-UHFFFAOYSA-N 0 3 472.557 4.839 50 10 JJCAHN COc1ccc([C@H]2C[N@H+](Cc3ccc(OC)cc3[O-])C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699372 569648659 /nfs/dbraw/zinc/64/86/59/569648659.db2.gz ILVAQNHNQBAJHN-RBJSKKJNSA-N 0 3 492.591 4.813 50 10 JJCAHN COc1ccc([C@H]2C[N@@H+](Cc3ccc(OC)cc3[O-])C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699372 569648661 /nfs/dbraw/zinc/64/86/61/569648661.db2.gz ILVAQNHNQBAJHN-RBJSKKJNSA-N 0 3 492.591 4.813 50 10 JJCAHN CCOc1cccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000065298382 569670903 /nfs/dbraw/zinc/67/09/03/569670903.db2.gz FWRKKPKDNYUGIT-JOCHJYFZSA-N 0 3 467.610 4.532 50 10 biogenic JJCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)cc1 ZINC000101026340 569779995 /nfs/dbraw/zinc/77/99/95/569779995.db2.gz GOPYGJAUHOZQFQ-ZRBLBEILSA-N 0 3 492.373 4.566 50 10 JJCAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000102721852 569817291 /nfs/dbraw/zinc/81/72/91/569817291.db2.gz PWQXOIODGMEKMN-WXFUMESZSA-N 0 3 461.949 4.766 50 10 JJCAHN COc1cccc(N(C(=O)c2cccs2)C2CCN(Cc3cccc(OC)c3O)CC2)c1 ZINC000040416051 569827937 /nfs/dbraw/zinc/82/79/37/569827937.db2.gz UTZWWYKTEZPIQH-UHFFFAOYSA-N 0 3 452.576 4.782 50 10 JJCAHN Cc1ccccc1N1OC2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000169616071 569868256 /nfs/dbraw/zinc/86/82/56/569868256.db2.gz LMCZNLCTHQTFPL-SGNDLWITSA-N 0 3 461.949 4.766 50 10 JJCAHN CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000014754865 519653343 /nfs/dbraw/zinc/65/33/43/519653343.db2.gz RAUPKQDFCLDUHY-SOFGYWHQSA-N 0 3 489.664 4.506 50 10 JJCAHN CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(C/C=C/c3ccc(N(C)C)cc3)CC2)C1=O ZINC000014740416 519719616 /nfs/dbraw/zinc/71/96/16/519719616.db2.gz MEOQCXOJOBLIIN-DHZHZOJOSA-N 0 3 488.676 4.763 50 10 JJCAHN COc1ccc(C2=NC3(CCN(Cc4ccccc4)CC3)N[C@@H](c3ccccc3O)C2)cc1OC ZINC000065297884 523875300 /nfs/dbraw/zinc/87/53/00/523875300.db2.gz AKOJZWBPQQLILY-RUZDIDTESA-N 0 3 471.601 4.925 50 10 biogenic JJCAHN CN(C)CCCNc1cc(N2CCN(c3ccccc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009612344 555445191 /nfs/dbraw/zinc/44/51/91/555445191.db2.gz HUGJBFBFTYNLEL-UHFFFAOYSA-N 0 3 481.600 4.729 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000018069376 556283550 /nfs/dbraw/zinc/28/35/50/556283550.db2.gz HTWFYLIVGNAONG-ZLNRFVROSA-N 0 3 465.912 4.596 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)cc1 ZINC000102722697 569817318 /nfs/dbraw/zinc/81/73/18/569817318.db2.gz GOPYGJAUHOZQFQ-YTFSRNRJSA-N 0 3 492.373 4.566 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000102754773 569821003 /nfs/dbraw/zinc/82/10/03/569821003.db2.gz HTWFYLIVGNAONG-YTFSRNRJSA-N 0 3 465.912 4.596 50 10 JJCAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000229977012 570043032 /nfs/dbraw/zinc/04/30/32/570043032.db2.gz PWQXOIODGMEKMN-TZRRMPRUSA-N 0 3 461.949 4.766 50 10 JJCAHN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000245309370 570063030 /nfs/dbraw/zinc/06/30/30/570063030.db2.gz CIQOCJARJXPGFH-YIPGRGJBSA-N 0 3 498.966 4.911 50 10 JJCAHN [O-]c1ccccc1C[NH+]1CCC(c2nnc(SCCc3ccccc3)n2C[C@@H]2CCCO2)CC1 ZINC000014982463 526371110 /nfs/dbraw/zinc/37/11/10/526371110.db2.gz MWILSOJBUOMURR-DEOSSOPVSA-N 0 3 478.662 4.877 50 10 JJCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000013564215 555498998 /nfs/dbraw/zinc/49/89/98/555498998.db2.gz JXQVHMLNHIEVKH-NJDAHSKKSA-N 0 3 455.297 4.750 50 10 JJCAHN CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000015073951 555872024 /nfs/dbraw/zinc/87/20/24/555872024.db2.gz YYQKQILYJQWSHF-OAQYLSRUSA-N 0 3 450.579 4.766 50 10 JJCAHN COc1cccc(C[NH+]2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1[O-] ZINC000012040045 555892595 /nfs/dbraw/zinc/89/25/95/555892595.db2.gz AQDHKSRWTBCSKG-QHCPKHFHSA-N 0 3 494.661 4.691 50 10 JJCAHN COc1cccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1O ZINC000012040045 555892597 /nfs/dbraw/zinc/89/25/97/555892597.db2.gz AQDHKSRWTBCSKG-QHCPKHFHSA-N 0 3 494.661 4.691 50 10 JJCAHN COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CCN(Cc3cccc(OC)c3O)CC2)cc1 ZINC000034683211 569644269 /nfs/dbraw/zinc/64/42/69/569644269.db2.gz DKAXZGXXESEUPK-UHFFFAOYSA-N 0 3 476.573 4.729 50 10 JJCAHN Cc1ccc(N(C2CCN(Cc3ccccc3O)CC2)S(=O)(=O)c2cccc(C)c2)cc1 ZINC000034683967 569644748 /nfs/dbraw/zinc/64/47/48/569644748.db2.gz OXWAQHJSQFMLRY-UHFFFAOYSA-N 0 3 450.604 4.869 50 10 JJCAHN CCN(CC)c1ccc(CN(CCN(C)C)C(=O)C[C@H](C)CC(C)(C)C)c(OS(=O)(=O)CC)c1 ZINC000034921504 569672333 /nfs/dbraw/zinc/67/23/33/569672333.db2.gz WHCYCJFEODMNEP-NRFANRHFSA-N 0 3 497.746 4.614 50 10 JJCAHN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCc2ccc(F)cc2)c2ccccc12 ZINC000101354366 569794182 /nfs/dbraw/zinc/79/41/82/569794182.db2.gz WATPQMAWQGUGBL-DKEDDZTCSA-N 0 3 482.559 4.737 50 10 JJCAHN COc1ccc2ccc([O-])c(C[NH+]3CCC(C(=O)Nc4ccc(Br)cn4)CC3)c2c1 ZINC000040149213 569818704 /nfs/dbraw/zinc/81/87/04/569818704.db2.gz WLAGNNXHSDHOQH-UHFFFAOYSA-N 0 3 470.367 4.562 50 10 JJCAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000245326841 570064980 /nfs/dbraw/zinc/06/49/80/570064980.db2.gz MAUORQKITLUXHE-TWJOJJKGSA-N 0 3 471.557 4.593 50 10 JJCAHN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1c(O)ccc2cc(Br)ccc21 ZINC000003503912 194333771 /nfs/dbraw/zinc/33/37/71/194333771.db2.gz NZCAELJCGDLEBT-UHFFFAOYSA-N 0 3 470.367 4.727 50 10 JJCAHN COc1ccc(CN(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@@H](C)Cc2cccs2)cc1 ZINC000012800927 195139338 /nfs/dbraw/zinc/13/93/38/195139338.db2.gz FOAMONWYBKVXCL-QFIPXVFZSA-N 0 3 493.673 4.547 50 10 JJCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4C)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000006142487 521039356 /nfs/dbraw/zinc/03/93/56/521039356.db2.gz JLZYOXVPSOBRAM-CYXNTTPDSA-N 0 3 471.557 4.511 50 10 JJCAHN COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000012243580 525749765 /nfs/dbraw/zinc/74/97/65/525749765.db2.gz BSTHTAJODJYUNI-QHCPKHFHSA-N 0 3 480.634 4.632 50 10 JJCAHN CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cc(OC)ccc2O)CC1 ZINC000011947693 555869980 /nfs/dbraw/zinc/86/99/80/555869980.db2.gz CBTXTMNPUNAKKV-UHFFFAOYSA-N 0 3 451.485 4.808 50 10 JJCAHN COc1cccc(C[C@H](C2CC[NH+](Cc3cc(OC)ccc3[O-])CC2)N(C)C(=O)c2ccco2)c1 ZINC000012054156 555897551 /nfs/dbraw/zinc/89/75/51/555897551.db2.gz FNQSXLOCKCOMDH-RUZDIDTESA-N 0 3 478.589 4.598 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000018098157 556287301 /nfs/dbraw/zinc/28/73/01/556287301.db2.gz RYIRWLSHRZQQGU-PFBJBMPXSA-N 0 3 463.537 4.957 50 10 JJCAHN Cc1oc2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)NC1CCCCC1 ZINC000019794045 556373639 /nfs/dbraw/zinc/37/36/39/556373639.db2.gz GZVPUFUQXZHGTP-UHFFFAOYSA-N 0 3 461.606 4.827 50 10 JJCAHN COc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298102 569670654 /nfs/dbraw/zinc/67/06/54/569670654.db2.gz WWZUOZYQYWDEFF-QFIPXVFZSA-N 0 3 472.427 4.888 50 10 biogenic JJCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4C)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000095393423 569722899 /nfs/dbraw/zinc/72/28/99/569722899.db2.gz JLZYOXVPSOBRAM-NXCFDTQHSA-N 0 3 471.557 4.511 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000100977568 569778499 /nfs/dbraw/zinc/77/84/99/569778499.db2.gz RYIRWLSHRZQQGU-VJGNERBWSA-N 0 3 463.537 4.957 50 10 JJCAHN C[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)C1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000103561175 569836195 /nfs/dbraw/zinc/83/61/95/569836195.db2.gz FWLYOJOWJGWTGG-AWRGLXIESA-N 0 3 479.330 4.596 50 10 JJCAHN COc1ccc([C@@H]2C[N@H+](Cc3ccc(OC)cc3[O-])C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000105042301 569851846 /nfs/dbraw/zinc/85/18/46/569851846.db2.gz ILVAQNHNQBAJHN-YWEHKCAJSA-N 0 3 492.591 4.813 50 10 JJCAHN COc1ccc([C@@H]2C[N@@H+](Cc3ccc(OC)cc3[O-])C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000105042301 569851847 /nfs/dbraw/zinc/85/18/47/569851847.db2.gz ILVAQNHNQBAJHN-YWEHKCAJSA-N 0 3 492.591 4.813 50 10 JJCAHN CCOc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc(OCC)c1OCC ZINC000009529626 555323895 /nfs/dbraw/zinc/32/38/95/555323895.db2.gz GVEPPIBFCBOVOW-HSZRJFAPSA-N 0 3 469.626 4.516 50 10 JJCAHN CC(C)[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Br)ccc1[O-])N2 ZINC000009543082 555334901 /nfs/dbraw/zinc/33/49/01/555334901.db2.gz XUMNOAWFUBDHSU-HXUWFJFHSA-N 0 3 486.410 4.608 50 10 JJCAHN CC(C)[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Br)ccc1[O-])N2 ZINC000009543080 555334982 /nfs/dbraw/zinc/33/49/82/555334982.db2.gz XUMNOAWFUBDHSU-FQEVSTJZSA-N 0 3 486.410 4.608 50 10 JJCAHN CN(C)CCCNc1cc(NCc2ccc3c(c2)OCO3)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020322479 555770711 /nfs/dbraw/zinc/77/07/11/555770711.db2.gz FWUKLNGEDCGJCF-UHFFFAOYSA-N 0 3 470.529 4.744 50 10 JJCAHN Cc1ccccc1N1OC2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000011691740 555800663 /nfs/dbraw/zinc/80/06/63/555800663.db2.gz LMCZNLCTHQTFPL-WXFUMESZSA-N 0 3 461.949 4.766 50 10 JJCAHN COc1cccc([O-])c1C[NH+]1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000011869457 555845939 /nfs/dbraw/zinc/84/59/39/555845939.db2.gz JEOIYSOVTMVVSM-MHZLTWQESA-N 0 3 485.628 4.924 50 10 JJCAHN COc1ccc([O-])c(C[NH+]2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1 ZINC000012037551 555890644 /nfs/dbraw/zinc/89/06/44/555890644.db2.gz ULEQXKPVCQKXCH-XMMPIXPASA-N 0 3 494.661 4.691 50 10 JJCAHN COc1ccc(O)c(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1 ZINC000012037551 555890647 /nfs/dbraw/zinc/89/06/47/555890647.db2.gz ULEQXKPVCQKXCH-XMMPIXPASA-N 0 3 494.661 4.691 50 10 JJCAHN CN(C)c1ccc(/C=C/CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 ZINC000012039168 555891994 /nfs/dbraw/zinc/89/19/94/555891994.db2.gz PWKMTMZADXNRPM-BVBLWJPBSA-N 0 3 451.684 4.623 50 10 JJCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4C)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000100709873 569767518 /nfs/dbraw/zinc/76/75/18/569767518.db2.gz JLZYOXVPSOBRAM-JIMJEQGWSA-N 0 3 471.557 4.511 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000102710738 569817061 /nfs/dbraw/zinc/81/70/61/569817061.db2.gz RYIRWLSHRZQQGU-ZONZVBGPSA-N 0 3 463.537 4.957 50 10 JJCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000238900547 570047443 /nfs/dbraw/zinc/04/74/43/570047443.db2.gz JLZYOXVPSOBRAM-UODIDJSMSA-N 0 3 471.557 4.511 50 10 JJCAHN COc1ccc(CN(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@H](C)Cc2cccs2)cc1 ZINC000012800935 195139234 /nfs/dbraw/zinc/13/92/34/195139234.db2.gz FOAMONWYBKVXCL-JOCHJYFZSA-N 0 3 493.673 4.547 50 10 JJCAHN O=C(Nc1ccc(C(=O)Nc2cccc(N3CCN(CC4CC4)CC3)c2)cc1)c1cccs1 ZINC000058106836 195364884 /nfs/dbraw/zinc/36/48/84/195364884.db2.gz SFBHQUPRNAVQLG-UHFFFAOYSA-N 0 3 460.603 4.785 50 10 JJCAHN CN(C)c1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)cc1 ZINC000014538473 555827903 /nfs/dbraw/zinc/82/79/03/555827903.db2.gz KFKNMUIBAQUPGX-UHFFFAOYSA-N 0 3 496.655 4.794 50 10 JJCAHN CN(C)c1ccc(/C=C/CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 ZINC000012039163 555892053 /nfs/dbraw/zinc/89/20/53/555892053.db2.gz PWKMTMZADXNRPM-NKOINVLESA-N 0 3 451.684 4.623 50 10 JJCAHN CCc1ccc(N(C2CCN(Cc3ccccc3O)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034683973 569644750 /nfs/dbraw/zinc/64/47/50/569644750.db2.gz WIUZKOYYPXNGJJ-UHFFFAOYSA-N 0 3 450.604 4.815 50 10 JJCAHN Cc1ccccc1S(=O)(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccccc2O)CC1 ZINC000034683930 569644768 /nfs/dbraw/zinc/64/47/68/569644768.db2.gz RRIFNVMHNATQQS-UHFFFAOYSA-N 0 3 454.567 4.700 50 10 JJCAHN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)CNCc2ccc(F)cc2)c2ccccc12 ZINC000101354365 569794187 /nfs/dbraw/zinc/79/41/87/569794187.db2.gz WATPQMAWQGUGBL-RXKZJVHISA-N 0 3 482.559 4.737 50 10 JJCAHN CCCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000101509415 569801297 /nfs/dbraw/zinc/80/12/97/569801297.db2.gz RMIKWGWBLWYHJM-KKUQBAQOSA-N 0 3 471.557 4.593 50 10 JJCAHN Cc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102170802 569810766 /nfs/dbraw/zinc/81/07/66/569810766.db2.gz MJQICELWPUGOSS-WXFUMESZSA-N 0 3 461.949 4.766 50 10 JJCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000226977687 570039479 /nfs/dbraw/zinc/03/94/79/570039479.db2.gz RYIRWLSHRZQQGU-OYUWMTPXSA-N 0 3 463.537 4.957 50 10 JJCAHN CCCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000229879827 570041730 /nfs/dbraw/zinc/04/17/30/570041730.db2.gz RMIKWGWBLWYHJM-JIMJEQGWSA-N 0 3 471.557 4.593 50 10 JJCAHN Cc1ccccc1N1OC2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238901350 570047686 /nfs/dbraw/zinc/04/76/86/570047686.db2.gz LMCZNLCTHQTFPL-VXNXHJTFSA-N 0 3 461.949 4.766 50 10 JJCAHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000245324850 570064096 /nfs/dbraw/zinc/06/40/96/570064096.db2.gz ALABFLUHXVUNGN-UBFVSLLYSA-N 0 3 458.514 4.622 50 10 JJCAHN O=C(NC1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1)c1ccc(F)cc1 ZINC000026649273 527528730 /nfs/dbraw/zinc/52/87/30/527528730.db2.gz YIGULHWPRDNPRH-UHFFFAOYSA-N 0 3 457.343 4.841 50 10 JJCAHN C[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)C1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069340 555626346 /nfs/dbraw/zinc/62/63/46/555626346.db2.gz FWLYOJOWJGWTGG-PQNGQFLHSA-N 0 3 479.330 4.596 50 10 JJCAHN COc1cccc(C[NH+]2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)c1[O-] ZINC000013941795 555652691 /nfs/dbraw/zinc/65/26/91/555652691.db2.gz YTBNZVQCMUEUIG-UHFFFAOYSA-N 0 3 458.602 4.884 50 10 JJCAHN Cc1cc2c(n1-c1ccc(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)cc1)CC[C@@H](C)C2 ZINC000020532493 555802734 /nfs/dbraw/zinc/80/27/34/555802734.db2.gz JPSUZRFCIBTOKW-XMMPIXPASA-N 0 3 484.688 4.848 50 10 JJCAHN Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008161 556199862 /nfs/dbraw/zinc/19/98/62/556199862.db2.gz BZGQLSIDXOCSIJ-JOCHJYFZSA-N 0 3 452.986 4.719 50 10 JJCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000018127577 556291885 /nfs/dbraw/zinc/29/18/85/556291885.db2.gz JLZYOXVPSOBRAM-GSDHBNRESA-N 0 3 471.557 4.511 50 10 JJCAHN COCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000008603426 562945936 /nfs/dbraw/zinc/94/59/36/562945936.db2.gz KGFHSCPYHABWRU-UHFFFAOYSA-N 0 3 460.578 4.552 50 10 JJCAHN COc1cccc(N(C2CCN(Cc3cccc(OC)c3O)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034684004 569644790 /nfs/dbraw/zinc/64/47/90/569644790.db2.gz RCWMZRPTUILOGR-UHFFFAOYSA-N 0 3 496.629 4.578 50 10 JJCAHN COc1ccc([C@H]2C[N@H+](Cc3ccc(OC)cc3[O-])C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699373 569648591 /nfs/dbraw/zinc/64/85/91/569648591.db2.gz ILVAQNHNQBAJHN-UFHPHHKVSA-N 0 3 492.591 4.813 50 10 JJCAHN COc1ccc([C@H]2C[N@@H+](Cc3ccc(OC)cc3[O-])C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699373 569648592 /nfs/dbraw/zinc/64/85/92/569648592.db2.gz ILVAQNHNQBAJHN-UFHPHHKVSA-N 0 3 492.591 4.813 50 10 JJCAHN COc1cccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000065298123 569670777 /nfs/dbraw/zinc/67/07/77/569670777.db2.gz BJMLSHZGPQPRNA-QFIPXVFZSA-N 0 3 472.427 4.888 50 10 biogenic JJCAHN CCN(CC)c1ccc(CN(CCN(C)C)C(=O)C[C@@H](C)CC(C)(C)C)c(OS(=O)(=O)CC)c1 ZINC000034921503 569672411 /nfs/dbraw/zinc/67/24/11/569672411.db2.gz WHCYCJFEODMNEP-OAQYLSRUSA-N 0 3 497.746 4.614 50 10 JJCAHN COc1ccc(CCN[C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1OC ZINC000100712871 569767535 /nfs/dbraw/zinc/76/75/35/569767535.db2.gz UWIJXDXRDFCVLY-HHMPRKGLSA-N 0 3 458.518 4.583 50 10 JJCAHN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)CN(C)Cc2ccccc2)c2ccccc12 ZINC000101366251 569794538 /nfs/dbraw/zinc/79/45/38/569794538.db2.gz AASCVVRBCAYONM-CPVAOEHFSA-N 0 3 478.596 4.940 50 10 JJCAHN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1O ZINC000102740216 569819078 /nfs/dbraw/zinc/81/90/78/569819078.db2.gz SWQASVHFACEOHY-TUNNFDKTSA-N 0 3 485.323 4.759 50 10 JJCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000136949516 569864780 /nfs/dbraw/zinc/86/47/80/569864780.db2.gz JXQVHMLNHIEVKH-PCCBWWKXSA-N 0 3 455.297 4.750 50 10 JJCAHN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000245309368 570063018 /nfs/dbraw/zinc/06/30/18/570063018.db2.gz CIQOCJARJXPGFH-QNVWVOQGSA-N 0 3 498.966 4.911 50 10 JJCAHN COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000012243581 525748607 /nfs/dbraw/zinc/74/86/07/525748607.db2.gz BSTHTAJODJYUNI-HSZRJFAPSA-N 0 3 480.634 4.632 50 10 JJCAHN COc1ccc([O-])c(C[NH+]2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1 ZINC000012037492 555890673 /nfs/dbraw/zinc/89/06/73/555890673.db2.gz PINUEAPBGNSMBG-NDEPHWFRSA-N 0 3 485.628 4.924 50 10 JJCAHN CCOc1cccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000065298380 569670884 /nfs/dbraw/zinc/67/08/84/569670884.db2.gz FWRKKPKDNYUGIT-QFIPXVFZSA-N 0 3 467.610 4.532 50 10 biogenic JJCAHN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)CNCc2ccccc2)c2ccccc12 ZINC000101359920 569794271 /nfs/dbraw/zinc/79/42/71/569794271.db2.gz HFIKYBCDMVMSNC-VMBKIOOXSA-N 0 3 464.569 4.598 50 10 JJCAHN