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)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1 ZINC000408555332 563472055 /nfs/dbraw/zinc/47/20/55/563472055.db2.gz WOLKTWVKANYLCD-UHFFFAOYSA-N -1 3 348.424 3.673 40 0 EHABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1C ZINC000096659501 563980991 /nfs/dbraw/zinc/98/09/91/563980991.db2.gz FACUPTHVUJLKHY-UHFFFAOYSA-N -1 3 343.807 3.905 40 0 EHABHM CCOc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc1Cl ZINC000020030022 202029067 /nfs/dbraw/zinc/02/90/67/202029067.db2.gz BKPJFFQNLCWRLO-UHFFFAOYSA-N -1 3 347.770 3.818 40 0 EHABHM CC(C)N(Cc1cccnc1)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225978184 535109677 /nfs/dbraw/zinc/10/96/77/535109677.db2.gz JMPHHCSISVTPAR-UHFFFAOYSA-N -1 3 328.803 3.662 40 0 EHABHM CCCN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000006654808 563993182 /nfs/dbraw/zinc/99/31/82/563993182.db2.gz IDWCDTQJRYKEEO-YRNVUSSQSA-N -1 3 327.789 3.501 40 0 EHABHM O=S(=O)([N-]C[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(Cl)ccc1Cl ZINC000006234914 564014629 /nfs/dbraw/zinc/01/46/29/564014629.db2.gz UDLLFDIHGQZYJG-HBNTYKKESA-N -1 3 334.268 3.708 40 0 EHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)c1ccc(C)cc1 ZINC000223074280 564038858 /nfs/dbraw/zinc/03/88/58/564038858.db2.gz AXLDQCAQUOQNHQ-LBPRGKRZSA-N -1 3 339.844 3.697 40 0 EHABHM O=c1cc(-c2ccccn2)nc([C@H]2CCCN2C[C@@H]2CC=CCC2)[n-]1 ZINC000247955863 564124529 /nfs/dbraw/zinc/12/45/29/564124529.db2.gz NIUJZZGJGGKOQR-CRAIPNDOSA-N -1 3 336.439 3.737 40 0 EHABHM C[C@H](NC(=O)c1c[n-]c2ccccc2c1=O)c1ccc(Cl)cc1 ZINC000022234033 202081652 /nfs/dbraw/zinc/08/16/52/202081652.db2.gz LFRPSILAMWLDHC-NSHDSACASA-N -1 3 326.783 3.673 40 0 EHABHM CCc1cccc(C)c1[N-]S(=O)(=O)c1cc(C)c(OC)cc1C ZINC000096659287 563980936 /nfs/dbraw/zinc/98/09/36/563980936.db2.gz QRBYSHJCRMMERK-UHFFFAOYSA-N -1 3 333.453 3.984 40 0 EHABHM CC(C)C(=O)N1NC2=C(C[C@@H](C(C)(C)C)CC2)[C@@]1([O-])C(F)(F)F ZINC000409108843 564010220 /nfs/dbraw/zinc/01/02/20/564010220.db2.gz YGPIMMBDARVANJ-FIXISWKDSA-N -1 3 334.382 3.554 40 0 EHABHM O=C(NC(=S)Nc1c([O-])ccc2ccccc21)c1cccc(F)c1 ZINC000009064036 564016624 /nfs/dbraw/zinc/01/66/24/564016624.db2.gz HATYGIYGTFFNBE-UHFFFAOYSA-N -1 3 340.379 3.811 40 0 EHABHM O=S(=O)([N-]c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCN2 ZINC000020431761 202042008 /nfs/dbraw/zinc/04/20/08/202042008.db2.gz MJHCWNXYVLVARN-UHFFFAOYSA-N -1 3 343.235 3.762 40 0 EHABHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2 ZINC000078403921 203417526 /nfs/dbraw/zinc/41/75/26/203417526.db2.gz GUMZCAKXLOCMRN-SNVBAGLBSA-N -1 3 336.844 3.806 40 0 EHABHM O=C(Nc1ccc(Br)cc1)c1c[n-]c2ccccc2c1=O ZINC000000043503 206211865 /nfs/dbraw/zinc/21/18/65/206211865.db2.gz YWMPRYRSKGESLE-UHFFFAOYSA-N -1 3 343.180 3.543 40 0 EHABHM O=C(Nc1ccc(Br)cc1)c1cnc2ccccc2c1[O-] ZINC000000043503 206211869 /nfs/dbraw/zinc/21/18/69/206211869.db2.gz YWMPRYRSKGESLE-UHFFFAOYSA-N -1 3 343.180 3.543 40 0 EHABHM COc1cc(C)c(S(=O)(=O)[N-]c2cccc(SC)c2)c(C)c1 ZINC000225835365 536614332 /nfs/dbraw/zinc/61/43/32/536614332.db2.gz IFFYQAPIQKLHAX-UHFFFAOYSA-N -1 3 337.466 3.835 40 0 EHABHM O=S(=O)([N-]c1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1 ZINC000007051643 563594271 /nfs/dbraw/zinc/59/42/71/563594271.db2.gz LHSKODWOKMFKMG-UHFFFAOYSA-N -1 3 336.844 3.741 40 0 EHABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(OC(C)C)cc2)c(C)c1 ZINC000096659588 563981005 /nfs/dbraw/zinc/98/10/05/563981005.db2.gz MPGVRATWMOCQBD-UHFFFAOYSA-N -1 3 349.452 3.900 40 0 EHABHM C[C@@H]1c2ccc3cccnc3c2O[C@@H](C)N1C(=O)c1ccccc1[O-] ZINC000006625713 564126122 /nfs/dbraw/zinc/12/61/22/564126122.db2.gz KACSAYVSNFWYOD-OLZOCXBDSA-N -1 3 334.375 3.882 40 0 EHABHM O=C(Nc1cccnc1)c1cnc2c(cccc2C(F)(F)F)c1[O-] ZINC000012421853 202138278 /nfs/dbraw/zinc/13/82/78/202138278.db2.gz MHVMWRGFIDIPCJ-UHFFFAOYSA-N -1 3 333.269 3.607 40 0 EHABHM Cc1ccn2c(c1)nc(-c1ccccc1)c2CN1CCC(C(=O)[O-])CC1 ZINC000002528836 201359407 /nfs/dbraw/zinc/35/94/07/201359407.db2.gz OEOYUMNGTUUNHL-UHFFFAOYSA-N -1 3 349.434 3.606 40 0 EHABHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(N2CCCC2)cc1 ZINC000096659627 563981043 /nfs/dbraw/zinc/98/10/43/563981043.db2.gz LBMFHKZKCBOLAA-UHFFFAOYSA-N -1 3 334.416 3.535 40 0 EHABHM O=C1[N-][C@H](c2cccnc2)Nc2c1sc(=S)n2-c1ccccc1 ZINC000059459467 564050624 /nfs/dbraw/zinc/05/06/24/564050624.db2.gz ZLZCNENBXMRLQG-CYBMUJFWSA-N -1 3 340.433 3.517 40 0 EHABHM O=C(Nc1ccccc1Br)c1c[n-]c2ccccc2c1=O ZINC000022233903 202081402 /nfs/dbraw/zinc/08/14/02/202081402.db2.gz PPXORTNYNQRDNB-UHFFFAOYSA-N -1 3 343.180 3.543 40 0 EHABHM O=C(Nc1ccccc1Br)c1cnc2ccccc2c1[O-] ZINC000022233903 202081405 /nfs/dbraw/zinc/08/14/05/202081405.db2.gz PPXORTNYNQRDNB-UHFFFAOYSA-N -1 3 343.180 3.543 40 0 EHABHM Cc1cc(NC(N)=S)cc(-c2nc3cc(Cl)ccc3o2)c1[O-] ZINC000020154588 212107636 /nfs/dbraw/zinc/10/76/36/212107636.db2.gz VQTCXNTUXYFUOQ-UHFFFAOYSA-N -1 3 333.800 3.818 40 0 EHABHM Cc1cc2nc(-c3cc(NC(N)=S)cc(C)c3[O-])oc2c(C)c1 ZINC000020154593 212107181 /nfs/dbraw/zinc/10/71/81/212107181.db2.gz JQAKFIXLUKQDPH-UHFFFAOYSA-N -1 3 327.409 3.781 40 0 EHABHM COc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1Cl ZINC000000571898 206243717 /nfs/dbraw/zinc/24/37/17/206243717.db2.gz YUGULJWSKPVPDN-UHFFFAOYSA-N -1 3 325.817 3.766 40 0 EHABHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]CCC1=CCCCC1 ZINC000408559429 563476785 /nfs/dbraw/zinc/47/67/85/563476785.db2.gz XBUNOWDDJKNBGV-UHFFFAOYSA-N -1 3 343.876 3.908 40 0 EHABHM CCOC(=O)N1NC2=C(C[C@@H](C(C)(C)C)CC2)[C@@]1([O-])C(F)(F)F ZINC000409093234 564009611 /nfs/dbraw/zinc/00/96/11/564009611.db2.gz ZLAPRHDZCYRYHH-PKFCDNJMSA-N -1 3 336.354 3.528 40 0 EHABHM COc1cc(C)c(S(=O)(=O)[N-]c2cccc(OC(C)C)c2)cc1C ZINC000223458556 564040144 /nfs/dbraw/zinc/04/01/44/564040144.db2.gz OZAZAPAXJVQJBS-UHFFFAOYSA-N -1 3 349.452 3.900 40 0 EHABHM Cc1cccc(-n2c(CNc3ccc(F)cc3)n[n-]c2=S)c1C ZINC000013534717 201057606 /nfs/dbraw/zinc/05/76/06/201057606.db2.gz VPGQPJIGOVCNJC-UHFFFAOYSA-N -1 3 328.416 3.924 40 0 EHABHM CCOC(=O)c1sc([N-]c2ccc(Br)cn2)nc1C ZINC000070451597 203075894 /nfs/dbraw/zinc/07/58/94/203075894.db2.gz AJJGEGUFSHZJMJ-UHFFFAOYSA-N -1 3 342.218 3.529 40 0 EHABHM COc1ccccc1Oc1c(C)[nH]nc1-c1ccc(O)c(C)c1[O-] ZINC000000569883 257928484 /nfs/dbraw/zinc/92/84/84/257928484.db2.gz ZGMDUPCZWDKZQV-UHFFFAOYSA-N -1 3 326.352 3.906 40 0 EHABHM Cc1ccc(C(=O)CSc2nnc(-c3ccccc3[O-])o2)cc1 ZINC000000422728 563997420 /nfs/dbraw/zinc/99/74/20/563997420.db2.gz COKBHRBRFMPRFW-UHFFFAOYSA-N -1 3 326.377 3.726 40 0 EHABHM Cc1cc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)cc2)ccc1F ZINC000224896930 564043900 /nfs/dbraw/zinc/04/39/00/564043900.db2.gz VRSIAOKGIHIPMO-UHFFFAOYSA-N -1 3 349.305 3.834 40 0 EHABHM c1ccc(CC(c2nnn[n-]2)(c2ccccc2)c2ccccc2)cc1 ZINC000584578714 564086164 /nfs/dbraw/zinc/08/61/64/564086164.db2.gz YZMMOMCDBDHNOC-UHFFFAOYSA-N -1 3 326.403 3.777 40 0 EHABHM c1ccc(CC(c2nn[n-]n2)(c2ccccc2)c2ccccc2)cc1 ZINC000584578714 564086165 /nfs/dbraw/zinc/08/61/65/564086165.db2.gz YZMMOMCDBDHNOC-UHFFFAOYSA-N -1 3 326.403 3.777 40 0 EHABHM O=C1CC2(CCN(Cc3ccc(F)cc3)CC2)Oc2cc([O-])ccc21 ZINC000225819223 242053401 /nfs/dbraw/zinc/05/34/01/242053401.db2.gz VGAAMONDYJONFI-UHFFFAOYSA-N -1 3 341.382 3.531 40 0 EHABHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(F)c(F)c2F)c(C)c1 ZINC000016129198 563804377 /nfs/dbraw/zinc/80/43/77/563804377.db2.gz KQLAFFUVDFWORL-UHFFFAOYSA-N -1 3 329.343 3.830 40 0 EHABHM [O-]c1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccco1 ZINC000224590024 564043155 /nfs/dbraw/zinc/04/31/55/564043155.db2.gz KSLJSEWPKAZXOL-DLBZAZTESA-N -1 3 337.404 3.557 40 0 EHABHM O=C1[N-][C@@H](c2ccco2)Nc2c1sc(=S)n2-c1ccccc1 ZINC000059459466 564050626 /nfs/dbraw/zinc/05/06/26/564050626.db2.gz VQXXKMLWZRJBSP-LBPRGKRZSA-N -1 3 329.406 3.715 40 0 EHABHM COC(=O)c1cccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1C ZINC000028249059 564128281 /nfs/dbraw/zinc/12/82/81/564128281.db2.gz GIBBXSGFEMKXBF-UHFFFAOYSA-N -1 3 347.436 3.508 40 0 EHABHM O=c1cc([C@@H]2CCCCN2Cc2ccccc2)nc(-c2ccccn2)[n-]1 ZINC000019372019 202005036 /nfs/dbraw/zinc/00/50/36/202005036.db2.gz JFNGPAILAVSMQP-IBGZPJMESA-N -1 3 346.434 3.559 40 0 EHABHM Cc1c[nH]nc1C1CN(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)C1 ZINC000257294122 244441509 /nfs/dbraw/zinc/44/15/09/244441509.db2.gz QSPPAQJTBIXPDA-UHFFFAOYSA-N -1 3 347.418 3.683 40 0 EHABHM O=C(NCCOc1ccc(-c2ccccc2)cc1)c1ccccc1[O-] ZINC000059474415 257850065 /nfs/dbraw/zinc/85/00/65/257850065.db2.gz NFYZIBSODWDLJM-UHFFFAOYSA-N -1 3 333.387 3.868 40 0 EHABHM C[C@@H]1CCc2c(sc3ncn4c(nnc4-c4ccccc4[O-])c23)C1 ZINC000015081015 563776861 /nfs/dbraw/zinc/77/68/61/563776861.db2.gz LWBODPDZPTYFAU-SNVBAGLBSA-N -1 3 336.420 3.836 40 0 EHABHM CCCN1C(=O)S/C(=C/c2cc(Br)ccc2[O-])C1=O ZINC000006656050 563993205 /nfs/dbraw/zinc/99/32/05/563993205.db2.gz YZNRFUJJIKLZGI-YRNVUSSQSA-N -1 3 342.214 3.601 40 0 EHABHM [O-]c1ccccc1N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccco1 ZINC000224589925 564043174 /nfs/dbraw/zinc/04/31/74/564043174.db2.gz KSLJSEWPKAZXOL-IRXDYDNUSA-N -1 3 337.404 3.557 40 0 EHABHM O=C(NC(=S)Nc1ccccc1[O-])c1ccc(Cl)c(Cl)c1 ZINC000004703835 210253139 /nfs/dbraw/zinc/25/31/39/210253139.db2.gz NQMFVZBXUVLVBH-UHFFFAOYSA-N -1 3 341.219 3.826 40 0 EHABHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000037375324 202340510 /nfs/dbraw/zinc/34/05/10/202340510.db2.gz LMJKGVITKYSXAE-UHFFFAOYSA-N -1 3 344.205 3.697 40 0 EHABHM Cc1ccc([N-]S(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)cc1 ZINC000216778608 241210112 /nfs/dbraw/zinc/21/01/12/241210112.db2.gz ZQXZRCCAJBSCPS-UHFFFAOYSA-N -1 3 331.224 3.685 40 0 EHABHM Cc1cc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2)ccc1F ZINC000096659626 563981054 /nfs/dbraw/zinc/98/10/54/563981054.db2.gz CJMGPKRRGNKPJB-UHFFFAOYSA-N -1 3 334.416 3.535 40 0 EHABHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(N2CCCCC2)cc1 ZINC000096659630 563981063 /nfs/dbraw/zinc/98/10/63/563981063.db2.gz DFQQNVYQPYLEHE-UHFFFAOYSA-N -1 3 348.443 3.925 40 0 EHABHM CC(C)(C)C1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cl)cc2)N1 ZINC000000301903 563996739 /nfs/dbraw/zinc/99/67/39/563996739.db2.gz NFACTNVUHOUIRG-AWEZNQCLSA-N -1 3 348.752 3.839 40 0 EHABHM CC(C)C1=C[C@]([O-])(C(F)(F)F)N(C(=O)CCCc2ccccc2)N1 ZINC000409054334 564009305 /nfs/dbraw/zinc/00/93/05/564009305.db2.gz JBOXTKRYECTTJC-INIZCTEOSA-N -1 3 342.361 3.505 40 0 EHABHM CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cl)c(C)c2)N1 ZINC000409179060 564010797 /nfs/dbraw/zinc/01/07/97/564010797.db2.gz JQBQIPGUBWVPGK-CYBMUJFWSA-N -1 3 334.725 3.511 40 0 EHABHM COc1c(F)c(F)c(C(=O)[N-]c2ccc(F)cc2F)c(F)c1F ZINC000009141638 564016803 /nfs/dbraw/zinc/01/68/03/564016803.db2.gz ZVOXPKDKRURSMB-UHFFFAOYSA-N -1 3 335.203 3.782 40 0 EHABHM [O-]c1cccnc1NC(=S)NCC1(c2ccc(F)cc2)CCCC1 ZINC000223982655 564041362 /nfs/dbraw/zinc/04/13/62/564041362.db2.gz KOIRWDQRIYXTDQ-UHFFFAOYSA-N -1 3 345.443 3.725 40 0 EHABHM COCc1cccc([N-]S(=O)(=O)Cc2c(F)cccc2Cl)c1 ZINC000224182264 564041997 /nfs/dbraw/zinc/04/19/97/564041997.db2.gz KQSYGGQCDRZFLK-UHFFFAOYSA-N -1 3 343.807 3.567 40 0 EHABHM COc1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2[O-])cc1 ZINC000005661764 564066206 /nfs/dbraw/zinc/06/62/06/564066206.db2.gz LREPYPFHWALUGV-UHFFFAOYSA-N -1 3 344.370 3.767 40 0 EHABHM O=C([O-])c1ccc2oc(C3=CCN(Cc4ccccc4)CC3)nc2c1 ZINC000226251360 201037174 /nfs/dbraw/zinc/03/71/74/201037174.db2.gz UYFSDPFNJFAXNN-UHFFFAOYSA-N -1 3 334.375 3.815 40 0 EHABHM Nc1cc(C(F)(F)F)ccc1Sc1nnc(C(F)(F)F)[n-]1 ZINC000078406760 201185450 /nfs/dbraw/zinc/18/54/50/201185450.db2.gz DIEQZQISHMOGOJ-UHFFFAOYSA-N -1 3 328.241 3.576 40 0 EHABHM Nc1cc(C(F)(F)F)ccc1Sc1nc(C(F)(F)F)n[n-]1 ZINC000078406760 201185454 /nfs/dbraw/zinc/18/54/54/201185454.db2.gz DIEQZQISHMOGOJ-UHFFFAOYSA-N -1 3 328.241 3.576 40 0 EHABHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1Cl ZINC000408585330 563485361 /nfs/dbraw/zinc/48/53/61/563485361.db2.gz DRQDAXHOUXGXTG-UHFFFAOYSA-N -1 3 325.817 3.848 40 0 EHABHM CCCCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccnc2)N1 ZINC000005417952 563531950 /nfs/dbraw/zinc/53/19/50/563531950.db2.gz LXBLRKVGRWRHIQ-HNNXBMFYSA-N -1 3 343.349 3.505 40 0 EHABHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CC(C)(C)OC3)c(C)c1 ZINC000013632801 563705042 /nfs/dbraw/zinc/70/50/42/563705042.db2.gz 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3 326.348 3.800 40 0 biogenic,in-vitro EHABHM COc1ccc(-c2cc(=O)c3c([O-])c(C)c(OC)c(C)c3o2)cc1 ZINC000002566159 563442223 /nfs/dbraw/zinc/44/22/23/563442223.db2.gz NHMMAMIRMITGRD-UHFFFAOYSA-N -1 3 326.348 3.800 40 0 biogenic,in-vitro EHABHM C[C@@]12CCCCCC1=NN(C(=O)c1ccccc1)[C@]2([O-])C(F)(F)F ZINC000032100020 212788834 /nfs/dbraw/zinc/78/88/34/212788834.db2.gz DHJXTXKLDPBPCE-HZPDHXFCSA-N -1 3 340.345 3.720 40 0 EHABHM Cc1cc(CCC(=O)[O-])nc([C@@H]2CCCCN2C2CCCCC2)n1 ZINC000072363408 216170386 /nfs/dbraw/zinc/17/03/86/216170386.db2.gz XYGZGTDJIJYGCP-KRWDZBQOSA-N -1 3 331.460 3.662 40 0 EHABHM O=C(NCc1ccc(Cl)cc1Cl)c1c[n-]c2ccccc2c1=O ZINC000022233886 212283839 /nfs/dbraw/zinc/28/38/39/212283839.db2.gz YNNSAYWXXAUXAV-UHFFFAOYSA-N -1 3 347.201 3.765 40 0 EHABHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1ccc(C(C)(C)C)cc1 ZINC000223483938 241656368 /nfs/dbraw/zinc/65/63/68/241656368.db2.gz YGNWNHMVNDTFCG-LLVKDONJSA-N -1 3 336.457 3.628 40 0 EHABHM CC(C)c1ccc2oc(-c3cc(NC(N)=S)ccc3[O-])nc2c1 ZINC000020154586 212107741 /nfs/dbraw/zinc/10/77/41/212107741.db2.gz KMQNGUTXOZZPRJ-UHFFFAOYSA-N -1 3 327.409 3.979 40 0 EHABHM COc1ccc(F)cc1S(=O)(=O)[N-][C@H](C)c1ccc(Cl)cc1 ZINC000020030052 212095774 /nfs/dbraw/zinc/09/57/74/212095774.db2.gz UJYQYHSTGHKDBO-SNVBAGLBSA-N -1 3 343.807 3.527 40 0 EHABHM O=c1cc([C@H]2CCCCN2Cc2ccccc2)nc(-c2ccccn2)[n-]1 ZINC000019372021 212022054 /nfs/dbraw/zinc/02/20/54/212022054.db2.gz JFNGPAILAVSMQP-LJQANCHMSA-N -1 3 346.434 3.559 40 0 EHABHM CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)ccc1[O-] ZINC000409040995 257882050 /nfs/dbraw/zinc/88/20/50/257882050.db2.gz ZNNPCPWOFRCQTK-UVTDQMKNSA-N -1 3 344.823 3.650 40 0 EHABHM O=C([O-])c1sccc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000583327248 601804377 /nfs/dbraw/zinc/80/43/77/601804377.db2.gz GRKOMFFWKUOKPZ-AWEZNQCLSA-N -1 3 345.420 3.555 40 0 EHABHM O=C([O-])[C@@H]1CCCCN1Cc1c(-c2cccs2)nc2ccccn21 ZINC000012357009 211354014 /nfs/dbraw/zinc/35/40/14/211354014.db2.gz LHKPCQSWYPIZBA-ZDUSSCGKSA-N -1 3 341.436 3.502 40 0 EHABHM COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3F)ccc2c1 ZINC000225864086 537038796 /nfs/dbraw/zinc/03/87/96/537038796.db2.gz TVXQYKDTHYHVNO-UHFFFAOYSA-N -1 3 331.368 3.788 40 0 EHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1Cl ZINC000000581538 564012878 /nfs/dbraw/zinc/01/28/78/564012878.db2.gz MUVUDTWNESMTSL-UHFFFAOYSA-N -1 3 325.817 3.766 40 0 EHABHM CCOc1cc(CNCc2ccc(C(=O)[O-])cc2)cc(Cl)c1OC ZINC000008253685 563624680 /nfs/dbraw/zinc/62/46/80/563624680.db2.gz WGWKHNRUFMJRCE-UHFFFAOYSA-N -1 3 349.814 3.735 40 0 EHABHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(C(F)(F)F)cc1 ZINC000071836233 563965878 /nfs/dbraw/zinc/96/58/78/563965878.db2.gz ZGGSBMBAFLLSJN-UHFFFAOYSA-N -1 3 333.306 3.954 40 0 EHABHM Cc1cc(C(=O)N2NC(C(C)C)=C[C@@]2([O-])C(F)(F)F)ccc1Cl ZINC000409182065 564010864 /nfs/dbraw/zinc/01/08/64/564010864.db2.gz ICQJCLJMWLWBTD-CQSZACIVSA-N -1 3 348.752 3.757 40 0 EHABHM COc1ccc(C(=O)N2[C@@H](C)Cc3cc(OC)ccc3[C@@H]2C)c([O-])c1 ZINC000332499178 1137945600 /nfs/dbraw/zinc/94/56/00/1137945600.db2.gz FWGSMKQKJASZDE-STQMWFEESA-N -1 3 341.407 3.557 40 0 EHABHM CC1(C)CC(=O)c2c[n-]c3nn(-c4cccc(Cl)c4)c(=O)c-3c2C1 ZINC000013611300 563703648 /nfs/dbraw/zinc/70/36/48/563703648.db2.gz NJNSESBOVBUOMD-UHFFFAOYSA-N -1 3 341.798 3.522 40 0 EHABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c(C)c1 ZINC000029046232 563904889 /nfs/dbraw/zinc/90/48/89/563904889.db2.gz KQAJRTLKKCLACZ-UHFFFAOYSA-N -1 3 325.817 3.766 40 0 EHABHM CCCN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(OCC)c2)C1=O ZINC000006654828 563993179 /nfs/dbraw/zinc/99/31/79/563993179.db2.gz DJAKATQWKBDPHT-XYOKQWHBSA-N -1 3 341.816 3.891 40 0 EHABHM C[C@H](Sc1nnc(-c2ccc([O-])cc2)o1)C(=O)Nc1ccccc1 ZINC000000411342 563997034 /nfs/dbraw/zinc/99/70/34/563997034.db2.gz VVBNKMBEZARFIF-NSHDSACASA-N -1 3 341.392 3.562 40 0 EHABHM CCc1cc(S(=O)(=O)[N-]c2c(C)cc(C)cc2C)ccc1OC ZINC000223682896 564040630 /nfs/dbraw/zinc/04/06/30/564040630.db2.gz JUPXTZAFOKCULO-UHFFFAOYSA-N -1 3 333.453 3.984 40 0 EHABHM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2[S-])cc1 ZINC000196581865 564124580 /nfs/dbraw/zinc/12/45/80/564124580.db2.gz JWRFPOHFBMCSCX-UHFFFAOYSA-N -1 3 331.418 3.772 40 0 EHABHM CC(C)c1ccc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)c([O-])c1 ZINC000281989963 1025869707 /nfs/dbraw/zinc/86/97/07/1025869707.db2.gz JSLSJTJSXXMQLI-CGTJXYLNSA-N -1 3 331.456 3.671 40 0 EHABHM Cc1cc([N-]C(=O)c2cc(-c3ccc(Br)cc3)on2)no1 ZINC000000423628 563309401 /nfs/dbraw/zinc/30/94/01/563309401.db2.gz HGNMTECNSCLGAJ-UHFFFAOYSA-N -1 3 348.156 3.653 40 0 EHABHM O=S(=O)([N-]C[C@@H]1C[C@H]2CC[C@@H]1C2)c1cc(Cl)ccc1Cl ZINC000006234913 564014633 /nfs/dbraw/zinc/01/46/33/564014633.db2.gz UDLLFDIHGQZYJG-AXFHLTTASA-N -1 3 334.268 3.708 40 0 EHABHM CC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000009064195 564016675 /nfs/dbraw/zinc/01/66/75/564016675.db2.gz OOCXSCFAGVNDPK-UHFFFAOYSA-N -1 3 343.433 3.502 40 0 EHABHM O=C([O-])C1(c2ccccc2)CCN(Cc2ccccc2Cl)CC1 ZINC000390571214 564025580 /nfs/dbraw/zinc/02/55/80/564025580.db2.gz CGEIMLPSCODCDQ-UHFFFAOYSA-N -1 3 329.827 3.958 40 0 EHABHM [O-]c1cccnc1NC(=S)NCC1(c2ccccc2)CCCCC1 ZINC000223992391 564041357 /nfs/dbraw/zinc/04/13/57/564041357.db2.gz RUBBQGJKSJZFGD-UHFFFAOYSA-N -1 3 341.480 3.976 40 0 EHABHM COc1ccc(C(=O)N2[C@H](C)Cc3cc(OC)ccc3[C@@H]2C)c([O-])c1 ZINC000332499165 1137945632 /nfs/dbraw/zinc/94/56/32/1137945632.db2.gz FWGSMKQKJASZDE-OLZOCXBDSA-N -1 3 341.407 3.557 40 0 EHABHM O=C([O-])CCc1cccc([C@@H]2CCCN(Cc3ccc(F)cc3)C2)n1 ZINC000072367168 216173846 /nfs/dbraw/zinc/17/38/46/216173846.db2.gz OFFZQKAOBZSVEV-MRXNPFEDSA-N -1 3 342.414 3.618 40 0 EHABHM CC(C)n1cccc1CN(C)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225984286 242084337 /nfs/dbraw/zinc/08/43/37/242084337.db2.gz ZOJNBFUHULDLAL-UHFFFAOYSA-N -1 3 330.819 3.871 40 0 EHABHM COc1ccc(NCc2cc(Br)c([O-])c(OC)c2)cc1 ZINC000019964693 212090826 /nfs/dbraw/zinc/09/08/26/212090826.db2.gz XJRURPYUDBGZTA-UHFFFAOYSA-N -1 3 338.201 3.784 40 0 EHABHM O=c1cc([C@@H]2CCCCN2Cc2ccccc2)nc(-c2cccnc2)[n-]1 ZINC000019372024 212023383 /nfs/dbraw/zinc/02/33/83/212023383.db2.gz CEECWEDLPKUQKC-IBGZPJMESA-N -1 3 346.434 3.559 40 0 EHABHM Cc1c(C(=O)[O-])oc2ccc(Br)c(OCC3CC3)c12 ZINC000085395669 563986297 /nfs/dbraw/zinc/98/62/97/563986297.db2.gz CJJHHRQJPWTHIU-UHFFFAOYSA-N -1 3 325.158 3.991 40 0 EHABHM O=C1NC(=Cc2cc(Cl)ccc2[O-])C(=O)N1c1cccc(Cl)c1 ZINC000409094407 564009634 /nfs/dbraw/zinc/00/96/34/564009634.db2.gz DQWWJCROZROFBT-NTUHNPAUSA-N -1 3 349.173 3.796 40 0 EHABHM Cc1ccc(C(=O)N2NC(C(C)C)=C[C@@]2([O-])C(F)(F)F)cc1Cl ZINC000409098148 564009880 /nfs/dbraw/zinc/00/98/80/564009880.db2.gz NMEFYLJOYUZRAN-CQSZACIVSA-N -1 3 348.752 3.757 40 0 EHABHM CCC(C)(C)[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)C(C)C)N2 ZINC000409354575 564011864 /nfs/dbraw/zinc/01/18/64/564011864.db2.gz IFHKQVMIQRXPCL-XHBSWPGZSA-N -1 3 348.409 3.944 40 0 EHABHM N#C/C(=C\c1cccc([O-])c1)C(=O)Nc1ccccc1Br ZINC000044028596 564024711 /nfs/dbraw/zinc/02/47/11/564024711.db2.gz FRJVHUKHNQEQLU-XYOKQWHBSA-N -1 3 343.180 3.700 40 0 EHABHM COc1ccc(S(=O)(=O)[N-]c2cccc(OC(C)C)c2)c(C)c1C ZINC000224697387 564043539 /nfs/dbraw/zinc/04/35/39/564043539.db2.gz MDBJCGNFBPLVTA-UHFFFAOYSA-N -1 3 349.452 3.900 40 0 EHABHM Cc1ccc(C)c(-n2c(CNc3ccc(F)cc3)n[n-]c2=S)c1 ZINC000013534723 564074234 /nfs/dbraw/zinc/07/42/34/564074234.db2.gz PPJLDEFMLDPOSL-UHFFFAOYSA-N -1 3 328.416 3.924 40 0 EHABHM