smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCCn3cc[nH+]c3)C[C@@H](c3ccc(F)cc3)N21 ZINC000008636012 291866510 /nfs/dbraw/zinc/86/65/10/291866510.db2.gz XGOYXCKVXRSDQC-VPIUVCPKSA-N 2 2 501.606 4.528 40 0 biogenic,in-vitro KJABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCCn3cc[nH+]c3)C[C@@H](c3ccc(F)cc3)N21 ZINC000008636013 553105122 /nfs/dbraw/zinc/10/51/22/553105122.db2.gz XGOYXCKVXRSDQC-DXXVALNZSA-N 2 2 501.606 4.528 40 0 biogenic,in-vitro KJABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCCn3cc[nH+]c3)C[C@@H](c3ccccc3F)N21 ZINC000008636137 291866504 /nfs/dbraw/zinc/86/65/04/291866504.db2.gz SDLOMCXOGDYEDI-OQVMAISDSA-N 2 2 501.606 4.528 40 0 biogenic,in-vitro KJABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2C[C@@H]([NH2+]CCCn3cc[nH+]c3)C[C@@H](c3ccc(F)c(F)c3)N12 ZINC000008636143 291866497 /nfs/dbraw/zinc/86/64/97/291866497.db2.gz UTKHDUBDDKASEQ-UFZSTKPESA-N 2 2 519.596 4.667 40 0 biogenic,in-vitro KJABLP O=C1c2cc(Br)cc(Br)c2OCC1(C[NH+]1CCCCC1)C[NH+]1CCCCC1 ZINC000015229106 553529650 /nfs/dbraw/zinc/52/96/50/553529650.db2.gz VQHAFRSACPMVLB-UHFFFAOYSA-N 2 2 500.275 4.745 40 0 KJABLP CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)N3CCN(c4cccc[nH+]4)CC3)no2)cc1 ZINC000015673763 553534128 /nfs/dbraw/zinc/53/41/28/553534128.db2.gz BUZKVPMRPGIDPJ-ZEQRLZLVSA-N 2 2 501.675 4.541 40 0 biogenic,in-vitro KJABLP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCC[C@@H](C)C1)(C[N@@H+]1CCC[C@@H](C)C1)CO2 ZINC000016284097 553558422 /nfs/dbraw/zinc/55/84/22/553558422.db2.gz BNTHIZBZHTVGFG-QZTJIDSGSA-N 2 2 510.460 4.625 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCC[C@@H](C)C1)(C[N@H+]1CCC[C@@H](C)C1)CO2 ZINC000016284097 553558419 /nfs/dbraw/zinc/55/84/19/553558419.db2.gz BNTHIZBZHTVGFG-QZTJIDSGSA-N 2 2 510.460 4.625 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)[C@@](C[NH+]1CCC[C@H](C)C1)(C[N@H+]1CCC[C@@H](C)C1)CO2 ZINC000016284099 553558446 /nfs/dbraw/zinc/55/84/46/553558446.db2.gz BNTHIZBZHTVGFG-MRSFGVLCSA-N 2 2 510.460 4.625 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)[C@@](C[NH+]1CCC[C@H](C)C1)(C[N@@H+]1CCC[C@@H](C)C1)CO2 ZINC000016284099 553558444 /nfs/dbraw/zinc/55/84/44/553558444.db2.gz BNTHIZBZHTVGFG-MRSFGVLCSA-N 2 2 510.460 4.625 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)[C@](C[NH+]1CCC[C@@H](C)C1)(C[N@@H+]1CCC[C@H](C)C1)CO2 ZINC000016284099 553558441 /nfs/dbraw/zinc/55/84/41/553558441.db2.gz BNTHIZBZHTVGFG-MRSFGVLCSA-N 2 2 510.460 4.625 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)[C@](C[NH+]1CCC[C@@H](C)C1)(C[N@H+]1CCC[C@H](C)C1)CO2 ZINC000016284099 553558439 /nfs/dbraw/zinc/55/84/39/553558439.db2.gz BNTHIZBZHTVGFG-MRSFGVLCSA-N 2 2 510.460 4.625 40 0 KJABLP Cc1ccc(NC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1NC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016347465 553560877 /nfs/dbraw/zinc/56/08/77/553560877.db2.gz BCPZHQDYKJXFOF-UHFFFAOYSA-N 2 2 526.685 4.694 40 0 KJABLP FC(F)(F)c1ccc2c(c1)N(CCC[NH+]1CCN(CC[NH+]3CCOCC3)CC1)c1ccccc1S2 ZINC000019366289 553614198 /nfs/dbraw/zinc/61/41/98/553614198.db2.gz KXYSYSJXECFHRI-UHFFFAOYSA-N 2 2 506.638 4.648 40 0 KJABLP CCOc1cc([C@@H]2C(C(=O)N3CC[NH+](Cc4ccccc4)CC3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000022847884 553760677 /nfs/dbraw/zinc/76/06/77/553760677.db2.gz UUVOYFGAYQBLGI-GDLZYMKVSA-N 2 2 523.637 4.774 40 0 KJABLP CCOc1cc([C@H]2C(C(=O)N3CC[NH+](Cc4ccccc4)CC3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000022847887 553760697 /nfs/dbraw/zinc/76/06/97/553760697.db2.gz UUVOYFGAYQBLGI-LJAQVGFWSA-N 2 2 523.637 4.774 40 0 KJABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023471928 553786892 /nfs/dbraw/zinc/78/68/92/553786892.db2.gz CBNBHDGBPRFVGH-CQSZACIVSA-N 2 2 506.268 4.794 40 0 KJABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023471931 553786853 /nfs/dbraw/zinc/78/68/53/553786853.db2.gz CBNBHDGBPRFVGH-AWEZNQCLSA-N 2 2 506.268 4.794 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCC[C@H](C)C1)(C[N@@H+]1CCC[C@H](C)C1)CO2 ZINC000034913427 554029428 /nfs/dbraw/zinc/02/94/28/554029428.db2.gz BNTHIZBZHTVGFG-ROUUACIJSA-N 2 2 510.460 4.625 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCC[C@H](C)C1)(C[N@H+]1CCC[C@H](C)C1)CO2 ZINC000034913427 554029422 /nfs/dbraw/zinc/02/94/22/554029422.db2.gz BNTHIZBZHTVGFG-ROUUACIJSA-N 2 2 510.460 4.625 40 0 KJABLP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000067870927 560050476 /nfs/dbraw/zinc/05/04/76/560050476.db2.gz BMSNXNJAGWGVTH-WRALFONMSA-N 2 2 582.589 4.622 40 0 biogenic,in-vitro KJABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)N1CCC(Cc2ccccc2)CC1 ZINC000067878788 554534382 /nfs/dbraw/zinc/53/43/82/554534382.db2.gz KMLQIXRRJULTKS-KYJUHHDHSA-N 2 2 555.767 4.636 40 0 biogenic,in-vitro KJABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCc3c[nH+]c[nH]3)C[C@@H](c3ccc(Cl)c(F)c3)N21 ZINC000067879247 554534501 /nfs/dbraw/zinc/53/45/01/554534501.db2.gz JDGPGJJSKIFRPI-JPTIVFSVSA-N 2 2 522.024 4.860 40 0 biogenic,in-vitro KJABLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCc3c[nH]c[nH+]3)C[C@@H](c3ccc(Cl)c(F)c3)N21 ZINC000067879247 554534497 /nfs/dbraw/zinc/53/44/97/554534497.db2.gz JDGPGJJSKIFRPI-JPTIVFSVSA-N 2 2 522.024 4.860 40 0 biogenic,in-vitro KJABLP [O-][n+]1ccc(N2CC[NH+](CCCN3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)CC2)c2ccc(Cl)cc21 ZINC000077312500 553663652 /nfs/dbraw/zinc/66/36/52/553663652.db2.gz SPGYMJCKLXKEMW-UHFFFAOYSA-N 2 2 551.522 4.663 40 0 in-vitro KJABLP COc1cc(C[NH2+]CC[NH2+]Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)ccc1OCC(=O)Nc1ccccc1 ZINC000097966061 553906788 /nfs/dbraw/zinc/90/67/88/553906788.db2.gz DPZARBQNAGUGMZ-UHFFFAOYSA-N 2 2 598.700 4.618 40 0 KJABLP Cc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(OC[C@@H](O)C[NH+]4CCN(c5ccc(C)c(Cl)c5)CC4)cc3)CC2)cc1Cl ZINC000101209915 554678574 /nfs/dbraw/zinc/67/85/74/554678574.db2.gz SLLWWMSLIZILTB-RNPORBBMSA-N 2 2 643.656 4.734 40 0 KJABLP O=C1C[C@@H]([NH2+]Cc2cccc(C(F)(F)F)c2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]Cc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000101406211 554761727 /nfs/dbraw/zinc/76/17/27/554761727.db2.gz PKHUESKAJFUHFK-PSWAGMNNSA-N 2 2 618.534 4.568 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCC[C@H](C)C1)(C[N@H+]1CCC[C@@H](C)C1)CO2 ZINC000102667610 555001900 /nfs/dbraw/zinc/00/19/00/555001900.db2.gz BNTHIZBZHTVGFG-QLCVBSLISA-N 2 2 510.460 4.625 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCC[C@H](C)C1)(C[N@@H+]1CCC[C@@H](C)C1)CO2 ZINC000102667610 555001897 /nfs/dbraw/zinc/00/18/97/555001897.db2.gz BNTHIZBZHTVGFG-QLCVBSLISA-N 2 2 510.460 4.625 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCC[C@@H](C)C1)(C[N@@H+]1CCC[C@H](C)C1)CO2 ZINC000102667610 555001896 /nfs/dbraw/zinc/00/18/96/555001896.db2.gz BNTHIZBZHTVGFG-QLCVBSLISA-N 2 2 510.460 4.625 40 0 KJABLP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCC[C@@H](C)C1)(C[N@H+]1CCC[C@H](C)C1)CO2 ZINC000102667610 555001894 /nfs/dbraw/zinc/00/18/94/555001894.db2.gz BNTHIZBZHTVGFG-QLCVBSLISA-N 2 2 510.460 4.625 40 0 KJABLP O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000104823257 571386649 /nfs/dbraw/zinc/38/66/49/571386649.db2.gz MYYKZLJIZUWNSS-UHFFFAOYSA-N 2 2 576.705 4.776 40 0 KJABLP O=C(N1CCC(c2nc3c(c(=O)[nH]2)CC[NH+](Cc2ccccc2)C3)CC1)N1CCC(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccccc2)C3)CC1 ZINC000150381241 571466969 /nfs/dbraw/zinc/46/69/69/571466969.db2.gz WCSUTHIBYIUNSQ-UHFFFAOYSA-N 2 2 674.850 4.973 40 0 KJABLP O=C(N1CCC(c2nc3c(c(=O)[nH]2)CC[NH+](Cc2ccccc2)C3)CC1)N1CCC(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccccc2)C3)CC1 ZINC000150381241 571466967 /nfs/dbraw/zinc/46/69/67/571466967.db2.gz WCSUTHIBYIUNSQ-UHFFFAOYSA-N 2 2 674.850 4.973 40 0 KJABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3cnn(Cc4ccccc4)c3)C2)ccc1Cl ZINC000257227202 572308921 /nfs/dbraw/zinc/30/89/21/572308921.db2.gz FOCBMVDCTMXDGY-HKBQPEDESA-N 2 2 550.147 4.719 40 0 KJABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3cnn(Cc4ccccc4)c3)C2)ccc1Cl ZINC000257227202 572308920 /nfs/dbraw/zinc/30/89/20/572308920.db2.gz FOCBMVDCTMXDGY-HKBQPEDESA-N 2 2 550.147 4.719 40 0 KJABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3cnn(Cc4ccccc4)c3)C2)ccc1Cl ZINC000257227203 572308909 /nfs/dbraw/zinc/30/89/09/572308909.db2.gz FOCBMVDCTMXDGY-WJOKGBTCSA-N 2 2 550.147 4.719 40 0 KJABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3cnn(Cc4ccccc4)c3)C2)ccc1Cl ZINC000257227203 572308908 /nfs/dbraw/zinc/30/89/08/572308908.db2.gz FOCBMVDCTMXDGY-WJOKGBTCSA-N 2 2 550.147 4.719 40 0 KJABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3ccc(F)cc3F)C2)ccc1Cl ZINC000257229941 572309162 /nfs/dbraw/zinc/30/91/62/572309162.db2.gz GACKSLFJUZJRFB-HHHXNRCGSA-N 2 2 506.037 4.752 40 0 KJABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3ccc(F)cc3F)C2)ccc1Cl ZINC000257229941 572309161 /nfs/dbraw/zinc/30/91/61/572309161.db2.gz GACKSLFJUZJRFB-HHHXNRCGSA-N 2 2 506.037 4.752 40 0 KJABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3ccc(F)cc3F)C2)ccc1Cl ZINC000257229942 572309129 /nfs/dbraw/zinc/30/91/29/572309129.db2.gz GACKSLFJUZJRFB-MHZLTWQESA-N 2 2 506.037 4.752 40 0 KJABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3ccc(F)cc3F)C2)ccc1Cl ZINC000257229942 572309128 /nfs/dbraw/zinc/30/91/28/572309128.db2.gz GACKSLFJUZJRFB-MHZLTWQESA-N 2 2 506.037 4.752 40 0 KJABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3cnn(C4CCCC4)c3)C2)ccc1Cl ZINC000257310753 572316830 /nfs/dbraw/zinc/31/68/30/572316830.db2.gz UGKFHMBBFGBBQS-GDLZYMKVSA-N 2 2 528.141 4.785 40 0 KJABLP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3cnn(C4CCCC4)c3)C2)ccc1Cl ZINC000257310753 572316829 /nfs/dbraw/zinc/31/68/29/572316829.db2.gz UGKFHMBBFGBBQS-GDLZYMKVSA-N 2 2 528.141 4.785 40 0 KJABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](Cc3cnn(C4CCCC4)c3)C2)ccc1Cl ZINC000257310754 572316900 /nfs/dbraw/zinc/31/69/00/572316900.db2.gz UGKFHMBBFGBBQS-LJAQVGFWSA-N 2 2 528.141 4.785 40 0 KJABLP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](Cc3cnn(C4CCCC4)c3)C2)ccc1Cl ZINC000257310754 572316899 /nfs/dbraw/zinc/31/68/99/572316899.db2.gz UGKFHMBBFGBBQS-LJAQVGFWSA-N 2 2 528.141 4.785 40 0 KJABLP O=C1C[C@@H]([NH2+]Cc2ccccc2C(F)(F)F)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000261526974 572113742 /nfs/dbraw/zinc/11/37/42/572113742.db2.gz SNKDUKREFWHNLI-PSWAGMNNSA-N 2 2 618.534 4.568 40 0 KJABLP C[NH+](C)CCCNc1nc(NCc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328967572 572146762 /nfs/dbraw/zinc/14/67/62/572146762.db2.gz CVSJYIXCCDSYLP-UHFFFAOYSA-N 2 2 524.385 4.624 40 0 KJABLP C[NH+](C)CCCNc1nc(NCc2ccc(Br)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329000014 572148205 /nfs/dbraw/zinc/14/82/05/572148205.db2.gz JYLDQLKINHREBV-UHFFFAOYSA-N 2 2 524.385 4.624 40 0 KJABLP C[NH+](C)CCCNc1nc(NCc2ccccc2Br)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329030338 572150158 /nfs/dbraw/zinc/15/01/58/572150158.db2.gz QCZUMLINQOWSGT-UHFFFAOYSA-N 2 2 524.385 4.624 40 0 KJABLP C[NH+](C)CCCNc1nc(Nc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329051460 572150787 /nfs/dbraw/zinc/15/07/87/572150787.db2.gz UXPNFAHWHOXFPL-UHFFFAOYSA-N 2 2 510.358 4.756 40 0 KJABLP COc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1cc[nH+]c1 ZINC000585270048 1066380909 /nfs/dbraw/zinc/38/09/09/1066380909.db2.gz BHHZKYHABWQULV-HHHXNRCGSA-N 2 2 500.039 4.647 40 0 KJABLP COc1cc(C[N@@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1cc[nH+]c1 ZINC000585270048 1066380902 /nfs/dbraw/zinc/38/09/02/1066380902.db2.gz BHHZKYHABWQULV-HHHXNRCGSA-N 2 2 500.039 4.647 40 0 KJABLP COc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1cc[nH+]c1 ZINC000585270049 1066380352 /nfs/dbraw/zinc/38/03/52/1066380352.db2.gz BHHZKYHABWQULV-MHZLTWQESA-N 2 2 500.039 4.647 40 0 KJABLP COc1cc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1cc[nH+]c1 ZINC000585270049 1066380340 /nfs/dbraw/zinc/38/03/40/1066380340.db2.gz BHHZKYHABWQULV-MHZLTWQESA-N 2 2 500.039 4.647 40 0 KJABLP COc1cc(C[NH+]2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1cc[nH+]c1 ZINC000585270126 1066379818 /nfs/dbraw/zinc/37/98/18/1066379818.db2.gz CCGXBZVJPFLLSP-UHFFFAOYSA-N 2 2 506.430 4.683 40 0 KJABLP O[C@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000585270230 1066380392 /nfs/dbraw/zinc/38/03/92/1066380392.db2.gz ARKKJBZOVRKRFX-AREMUKBSSA-N 2 2 509.474 4.500 40 0 KJABLP O[C@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000585270230 1066380381 /nfs/dbraw/zinc/38/03/81/1066380381.db2.gz ARKKJBZOVRKRFX-AREMUKBSSA-N 2 2 509.474 4.500 40 0 KJABLP O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000585270236 1066380814 /nfs/dbraw/zinc/38/08/14/1066380814.db2.gz ARKKJBZOVRKRFX-SANMLTNESA-N 2 2 509.474 4.500 40 0 KJABLP O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000585270236 1066380795 /nfs/dbraw/zinc/38/07/95/1066380795.db2.gz ARKKJBZOVRKRFX-SANMLTNESA-N 2 2 509.474 4.500 40 0 KJABLP CO[C@@]1(COc2cccc(Cl)c2)COCC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C1 ZINC000585270300 1066379563 /nfs/dbraw/zinc/37/95/63/1066379563.db2.gz BFUQZWGQNQZMTE-HHHXNRCGSA-N 2 2 500.039 4.610 40 0 KJABLP CO[C@@]1(COc2cccc(Cl)c2)COCC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C1 ZINC000585270300 1066379549 /nfs/dbraw/zinc/37/95/49/1066379549.db2.gz BFUQZWGQNQZMTE-HHHXNRCGSA-N 2 2 500.039 4.610 40 0 KJABLP CO[C@]1(COc2cccc(Cl)c2)COCC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C1 ZINC000585270308 1066379405 /nfs/dbraw/zinc/37/94/05/1066379405.db2.gz BFUQZWGQNQZMTE-MHZLTWQESA-N 2 2 500.039 4.610 40 0 KJABLP CO[C@]1(COc2cccc(Cl)c2)COCC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C1 ZINC000585270308 1066379393 /nfs/dbraw/zinc/37/93/93/1066379393.db2.gz BFUQZWGQNQZMTE-MHZLTWQESA-N 2 2 500.039 4.610 40 0 KJABLP COc1cc(C[NH+]2CCC(O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCCn1cc[nH+]c1 ZINC000585270502 1066379916 /nfs/dbraw/zinc/37/99/16/1066379916.db2.gz DVESZRXYFWYNHN-UHFFFAOYSA-N 2 2 500.039 4.729 40 0 KJABLP COc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cc[nH+]c1 ZINC000585270712 1066379771 /nfs/dbraw/zinc/37/97/71/1066379771.db2.gz IMFANCQAIHIOIM-HHHXNRCGSA-N 2 2 500.039 4.729 40 0 KJABLP COc1cc(C[N@@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cc[nH+]c1 ZINC000585270712 1066379758 /nfs/dbraw/zinc/37/97/58/1066379758.db2.gz IMFANCQAIHIOIM-HHHXNRCGSA-N 2 2 500.039 4.729 40 0 KJABLP COc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cc[nH+]c1 ZINC000585270714 1066379369 /nfs/dbraw/zinc/37/93/69/1066379369.db2.gz IMFANCQAIHIOIM-MHZLTWQESA-N 2 2 500.039 4.729 40 0 KJABLP COc1cc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cc[nH+]c1 ZINC000585270714 1066379354 /nfs/dbraw/zinc/37/93/54/1066379354.db2.gz IMFANCQAIHIOIM-MHZLTWQESA-N 2 2 500.039 4.729 40 0 KJABLP COc1ccc(C[NH+]2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1OCCn1cc[nH+]c1 ZINC000585271113 1066382797 /nfs/dbraw/zinc/38/27/97/1066382797.db2.gz JMXQVLBDIQPXLB-UHFFFAOYSA-N 2 2 500.039 4.647 40 0 KJABLP COc1ccc(C[NH+]2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1cc[nH+]c1 ZINC000585271854 1066382213 /nfs/dbraw/zinc/38/22/13/1066382213.db2.gz PANFJEMNLPDYJR-UHFFFAOYSA-N 2 2 506.430 4.683 40 0 KJABLP COc1cc(C[N@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCn1cc[nH+]c1 ZINC000585272222 1066380699 /nfs/dbraw/zinc/38/06/99/1066380699.db2.gz RAOUSFHFYJUOGZ-HHHXNRCGSA-N 2 2 500.039 4.729 40 0 KJABLP COc1cc(C[N@@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCn1cc[nH+]c1 ZINC000585272222 1066380683 /nfs/dbraw/zinc/38/06/83/1066380683.db2.gz RAOUSFHFYJUOGZ-HHHXNRCGSA-N 2 2 500.039 4.729 40 0 KJABLP COc1cc(C[N@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCn1cc[nH+]c1 ZINC000585272223 1066380515 /nfs/dbraw/zinc/38/05/15/1066380515.db2.gz RAOUSFHFYJUOGZ-MHZLTWQESA-N 2 2 500.039 4.729 40 0 KJABLP COc1cc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCn1cc[nH+]c1 ZINC000585272223 1066380498 /nfs/dbraw/zinc/38/04/98/1066380498.db2.gz RAOUSFHFYJUOGZ-MHZLTWQESA-N 2 2 500.039 4.729 40 0 KJABLP COc1ccc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc[nH+]c1 ZINC000585272709 1066385075 /nfs/dbraw/zinc/38/50/75/1066385075.db2.gz VPHUZUJDIIQOMK-HHHXNRCGSA-N 2 2 500.039 4.647 40 0 KJABLP COc1ccc(C[N@@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc[nH+]c1 ZINC000585272709 1066385068 /nfs/dbraw/zinc/38/50/68/1066385068.db2.gz VPHUZUJDIIQOMK-HHHXNRCGSA-N 2 2 500.039 4.647 40 0 KJABLP COc1ccc(C[N@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc[nH+]c1 ZINC000585272712 1066384218 /nfs/dbraw/zinc/38/42/18/1066384218.db2.gz VPHUZUJDIIQOMK-MHZLTWQESA-N 2 2 500.039 4.647 40 0 KJABLP COc1ccc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc[nH+]c1 ZINC000585272712 1066384199 /nfs/dbraw/zinc/38/41/99/1066384199.db2.gz VPHUZUJDIIQOMK-MHZLTWQESA-N 2 2 500.039 4.647 40 0 KJABLP COc1cc(C[NH+]2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)ccc1OCCn1cc[nH+]c1 ZINC000585272813 1066383330 /nfs/dbraw/zinc/38/33/30/1066383330.db2.gz XAHSHPXXSVGZMK-UHFFFAOYSA-N 2 2 500.039 4.647 40 0 KJABLP CCc1[nH+]ccn1CCCOc1ccc(C[N@H+]2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)cc1OC ZINC000585272862 1066383873 /nfs/dbraw/zinc/38/38/73/1066383873.db2.gz OYUOHHVEMYLUIH-GDLZYMKVSA-N 2 2 544.092 4.873 40 0 KJABLP CCc1[nH+]ccn1CCCOc1ccc(C[N@@H+]2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)cc1OC ZINC000585272862 1066383857 /nfs/dbraw/zinc/38/38/57/1066383857.db2.gz OYUOHHVEMYLUIH-GDLZYMKVSA-N 2 2 544.092 4.873 40 0 KJABLP CCc1[nH+]ccn1CCCOc1ccc(C[N@H+]2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)cc1OC ZINC000585272867 1066383115 /nfs/dbraw/zinc/38/31/15/1066383115.db2.gz OYUOHHVEMYLUIH-LJAQVGFWSA-N 2 2 544.092 4.873 40 0 KJABLP CCc1[nH+]ccn1CCCOc1ccc(C[N@@H+]2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)cc1OC ZINC000585272867 1066383098 /nfs/dbraw/zinc/38/30/98/1066383098.db2.gz OYUOHHVEMYLUIH-LJAQVGFWSA-N 2 2 544.092 4.873 40 0 KJABLP CO[C@@]1(COc2cccc(Cl)c2)COCC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C1 ZINC000585273537 1066386029 /nfs/dbraw/zinc/38/60/29/1066386029.db2.gz PEPPRQVTJMJVGE-HHHXNRCGSA-N 2 2 500.039 4.610 40 0 KJABLP CO[C@@]1(COc2cccc(Cl)c2)COCC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C1 ZINC000585273537 1066386011 /nfs/dbraw/zinc/38/60/11/1066386011.db2.gz PEPPRQVTJMJVGE-HHHXNRCGSA-N 2 2 500.039 4.610 40 0 KJABLP CO[C@]1(COc2cccc(Cl)c2)COCC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C1 ZINC000585273540 1066385930 /nfs/dbraw/zinc/38/59/30/1066385930.db2.gz PEPPRQVTJMJVGE-MHZLTWQESA-N 2 2 500.039 4.610 40 0 KJABLP CO[C@]1(COc2cccc(Cl)c2)COCC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C1 ZINC000585273540 1066385910 /nfs/dbraw/zinc/38/59/10/1066385910.db2.gz PEPPRQVTJMJVGE-MHZLTWQESA-N 2 2 500.039 4.610 40 0 KJABLP COc1ccc(C[N@H+]2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)cc1OCCCn1cc[nH+]c1C ZINC000585274468 1066385769 /nfs/dbraw/zinc/38/57/69/1066385769.db2.gz YIBSPKLVOPBKJX-MUUNZHRXSA-N 2 2 530.065 4.619 40 0 KJABLP COc1ccc(C[N@@H+]2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)cc1OCCCn1cc[nH+]c1C ZINC000585274468 1066385754 /nfs/dbraw/zinc/38/57/54/1066385754.db2.gz YIBSPKLVOPBKJX-MUUNZHRXSA-N 2 2 530.065 4.619 40 0 KJABLP COc1ccc(C[N@H+]2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)cc1OCCCn1cc[nH+]c1C ZINC000585274469 1066385424 /nfs/dbraw/zinc/38/54/24/1066385424.db2.gz YIBSPKLVOPBKJX-NDEPHWFRSA-N 2 2 530.065 4.619 40 0 KJABLP COc1ccc(C[N@@H+]2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)cc1OCCCn1cc[nH+]c1C ZINC000585274469 1066385411 /nfs/dbraw/zinc/38/54/11/1066385411.db2.gz YIBSPKLVOPBKJX-NDEPHWFRSA-N 2 2 530.065 4.619 40 0 KJABLP COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000585274485 1066386166 /nfs/dbraw/zinc/38/61/66/1066386166.db2.gz YSMCYFUQVLDYPS-UHFFFAOYSA-N 2 2 509.474 4.764 40 0 KJABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@H+]2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)c1 ZINC000585275176 1066387055 /nfs/dbraw/zinc/38/70/55/1066387055.db2.gz ZAFJLOCXYOVXQM-MUUNZHRXSA-N 2 2 514.066 4.864 40 0 KJABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)c1 ZINC000585275176 1066387041 /nfs/dbraw/zinc/38/70/41/1066387041.db2.gz ZAFJLOCXYOVXQM-MUUNZHRXSA-N 2 2 514.066 4.864 40 0 KJABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@H+]2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)c1 ZINC000585275177 1066386508 /nfs/dbraw/zinc/38/65/08/1066386508.db2.gz ZAFJLOCXYOVXQM-NDEPHWFRSA-N 2 2 514.066 4.864 40 0 KJABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)c1 ZINC000585275177 1066386489 /nfs/dbraw/zinc/38/64/89/1066386489.db2.gz ZAFJLOCXYOVXQM-NDEPHWFRSA-N 2 2 514.066 4.864 40 0 KJABLP COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2cccc(OCC[NH+]3CCOCC3)c2)CC1 ZINC000585281763 1066387791 /nfs/dbraw/zinc/38/77/91/1066387791.db2.gz QXRFFEVZKADIIY-UHFFFAOYSA-N 2 2 509.474 4.764 40 0 KJABLP O[C@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@@H+](Cc2cccc(OCC[NH+]3CCOCC3)c2)CC1 ZINC000585281908 1066387767 /nfs/dbraw/zinc/38/77/67/1066387767.db2.gz SYHANTDYUDUYCP-AREMUKBSSA-N 2 2 509.474 4.500 40 0 KJABLP O[C@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2cccc(OCC[NH+]3CCOCC3)c2)CC1 ZINC000585281908 1066387756 /nfs/dbraw/zinc/38/77/56/1066387756.db2.gz SYHANTDYUDUYCP-AREMUKBSSA-N 2 2 509.474 4.500 40 0 KJABLP O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@@H+](Cc2cccc(OCC[NH+]3CCOCC3)c2)CC1 ZINC000585281909 1066387351 /nfs/dbraw/zinc/38/73/51/1066387351.db2.gz SYHANTDYUDUYCP-SANMLTNESA-N 2 2 509.474 4.500 40 0 KJABLP O[C@@]1(COc2ccc(Cl)c(Cl)c2)CCC[N@H+](Cc2cccc(OCC[NH+]3CCOCC3)c2)CC1 ZINC000585281909 1066387338 /nfs/dbraw/zinc/38/73/38/1066387338.db2.gz SYHANTDYUDUYCP-SANMLTNESA-N 2 2 509.474 4.500 40 0 KJABLP CCCc1nc2sc(C)c(C)c2c(NC2CC[NH+](Cc3ccc(OCC[NH+]4CCN(C)CC4)cc3)CC2)n1 ZINC000585295309 1066392187 /nfs/dbraw/zinc/39/21/87/1066392187.db2.gz UKVLIGMPZQDBMJ-UHFFFAOYSA-N 2 2 536.790 4.963 40 0 KJABLP