smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc([O-])cc1F)N1CCCC[C@@H]1c1cc2ccccc2[nH]1 ZINC000436871076 1035899430 /nfs/dbraw/zinc/89/94/30/1035899430.db2.gz PEFAYXMMAKTTRT-LJQANCHMSA-N -1 1 338.382 4.380 50 0 EIAAMM CCOc1ccc(-c2ncncc2Oc2ccc(OC)cc2)c([O-])c1 ZINC000002402631 201359235 /nfs/dbraw/zinc/35/92/35/201359235.db2.gz RULADIWXVBCWSV-UHFFFAOYSA-N -1 1 338.363 4.049 50 0 EIAAMM O=C1C[C@@H](c2ccc([O-])c(Cl)c2)c2cnn(Cc3ccco3)c2N1 ZINC000072405575 203214778 /nfs/dbraw/zinc/21/47/78/203214778.db2.gz QKTJWXLNKPSMRO-LBPRGKRZSA-N -1 1 343.770 4.007 50 0 EIAAMM Cc1ccc(-c2cc(C(=O)[N-]c3ccc(F)c(F)c3F)on2)cc1 ZINC000073841249 203275278 /nfs/dbraw/zinc/27/52/78/203275278.db2.gz IPLHTPAXEDDAAS-UHFFFAOYSA-N -1 1 332.281 4.320 50 0 EIAAMM Cc1nn(-c2ccccc2)c(Cl)c1C=C1SC(=S)[N-]C1=O ZINC000013879240 563728297 /nfs/dbraw/zinc/72/82/97/563728297.db2.gz GZGZRNVWFMRFIZ-XFFZJAGNSA-N -1 1 335.841 4.163 50 0 EIAAMM O=S(=O)([N-]c1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1 ZINC000000101261 563226003 /nfs/dbraw/zinc/22/60/03/563226003.db2.gz YTACCJMZGUDUFH-UHFFFAOYSA-N -1 1 336.627 4.448 50 0 EIAAMM C[C@H]1CCc2oc3ccc([N-]S(=O)(=O)c4ccccc4)cc3c2C1 ZINC000000444851 563316627 /nfs/dbraw/zinc/31/66/27/563316627.db2.gz DMGILCCXMGQVMS-ZDUSSCGKSA-N -1 1 341.432 4.358 50 0 EIAAMM C[C@@H]1CCc2oc3ccc([N-]S(=O)(=O)c4ccccc4)cc3c2C1 ZINC000000444852 563316669 /nfs/dbraw/zinc/31/66/69/563316669.db2.gz DMGILCCXMGQVMS-CYBMUJFWSA-N -1 1 341.432 4.358 50 0 EIAAMM CCOc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000000479331 563335775 /nfs/dbraw/zinc/33/57/75/563335775.db2.gz PHYBSXOVAQCINT-UHFFFAOYSA-N -1 1 346.235 4.193 50 0 EIAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000000610083 563353438 /nfs/dbraw/zinc/35/34/38/563353438.db2.gz XLZKIRITGXMZKU-UHFFFAOYSA-N -1 1 346.235 4.193 50 0 EIAAMM O=C([N-]c1nnc(-c2cccs2)o1)c1cc(Cl)sc1Cl ZINC000002641543 563597532 /nfs/dbraw/zinc/59/75/32/563597532.db2.gz VWQJRYQJUPWZRQ-UHFFFAOYSA-N -1 1 346.220 4.419 50 0 EIAAMM O=c1cc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)[n-]1 ZINC000013114153 563688428 /nfs/dbraw/zinc/68/84/28/563688428.db2.gz QAKYDAURAWNPNG-UHFFFAOYSA-N -1 1 328.824 4.383 50 0 aggregator EIAAMM CCCc1nc(SC)[n-]c(=O)c1Cc1c(Cl)cccc1Cl ZINC000013468373 563698844 /nfs/dbraw/zinc/69/88/44/563698844.db2.gz PVIIMHSUZGZOQE-UHFFFAOYSA-N -1 1 343.279 4.342 50 0 EIAAMM Cc1nc(-c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cs1 ZINC000000226278 563917156 /nfs/dbraw/zinc/91/71/56/563917156.db2.gz XIAIDGYQELIRNT-UHFFFAOYSA-N -1 1 344.461 4.228 50 0 EIAAMM O=C(/C=C/c1ccco1)Nc1ccc([O-])c(-c2nc3ccccc3o2)c1 ZINC000000447742 563917495 /nfs/dbraw/zinc/91/74/95/563917495.db2.gz DBTQNPDCGMZLGH-CSKARUKUSA-N -1 1 346.342 4.445 50 0 EIAAMM CCCC[C@H](NC(=O)Cc1ccc([O-])c(Cl)c1)c1cccnc1 ZINC000222466599 564036854 /nfs/dbraw/zinc/03/68/54/564036854.db2.gz RFHJQLWFRRYVRW-INIZCTEOSA-N -1 1 332.831 4.031 50 0 EIAAMM Cc1ccccc1NC(=O)CCn1c(=S)[n-]nc1-c1cccs1 ZINC000012616493 564060658 /nfs/dbraw/zinc/06/06/58/564060658.db2.gz XGGCGYKBPBKFGU-UHFFFAOYSA-N -1 1 344.465 4.006 50 0 EIAAMM CC(C)Oc1cccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)c1 ZINC000006748551 564097068 /nfs/dbraw/zinc/09/70/68/564097068.db2.gz UYJDIPSGADKQGA-UHFFFAOYSA-N -1 1 334.375 4.333 50 0 EIAAMM Cc1cc(-c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)on1 ZINC000006887489 564100701 /nfs/dbraw/zinc/10/07/01/564100701.db2.gz ZOZQLWQDYUUFFL-UHFFFAOYSA-N -1 1 342.420 4.068 50 0 EIAAMM O=C(CCCc1nc2ccccc2s1)Nc1nc(Cl)ccc1[O-] ZINC000170610118 564109786 /nfs/dbraw/zinc/10/97/86/564109786.db2.gz PMTAGVHWALWSQY-UHFFFAOYSA-N -1 1 347.827 4.012 50 0 EIAAMM Cc1nc2cc([N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc2o1 ZINC000008109940 564162714 /nfs/dbraw/zinc/16/27/14/564162714.db2.gz ZSYGPFANBFBEEP-UHFFFAOYSA-N -1 1 344.436 4.171 50 0 EIAAMM CCc1ccccc1[N-]S(=O)(=O)c1ccc(-c2coc(C)n2)cc1 ZINC000008600768 564165991 /nfs/dbraw/zinc/16/59/91/564165991.db2.gz LUVFKWYHKDCVOR-UHFFFAOYSA-N -1 1 342.420 4.013 50 0 EIAAMM C[C@H](c1ccc(Cl)cc1)N(C)Cc1nc(=O)c2sccc2[n-]1 ZINC000040497562 564169985 /nfs/dbraw/zinc/16/99/85/564169985.db2.gz BHHWWOGUSABKBL-SNVBAGLBSA-N -1 1 333.844 4.243 50 0 EIAAMM Cc1nc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cs1 ZINC000097998067 219066972 /nfs/dbraw/zinc/06/69/72/219066972.db2.gz PEPOIXZRBZSYMP-AWNIVKPZSA-N -1 1 348.474 4.360 50 0 EIAAMM Cc1ccc(OCCN(C)C(=O)c2cc3ccccc3cc2[O-])cc1 ZINC000024184782 202113508 /nfs/dbraw/zinc/11/35/08/202113508.db2.gz VJMMXSZECWXZFB-UHFFFAOYSA-N -1 1 335.403 4.005 50 0 EIAAMM CC(C)c1ccc(CN(C)Cc2nc(=O)c3sccc3[n-]2)cc1 ZINC000035301349 202296194 /nfs/dbraw/zinc/29/61/94/202296194.db2.gz NWWPWQIAPVJZMO-UHFFFAOYSA-N -1 1 327.453 4.152 50 0 EIAAMM CC(C)=CCOc1ccc(-c2nc(N)ncc2-c2ccccc2)c([O-])c1 ZINC000006755037 201363273 /nfs/dbraw/zinc/36/32/73/201363273.db2.gz KMRMNUKXSOXXEZ-UHFFFAOYSA-N -1 1 347.418 4.443 50 0 EIAAMM O=c1[n-]c(-c2ccccc2)nc2c1Cc1c(ccc3ccccc31)O2 ZINC000004169967 201592327 /nfs/dbraw/zinc/59/23/27/201592327.db2.gz CIPUROBTEHTTLW-UHFFFAOYSA-N -1 1 326.355 4.287 50 0 EIAAMM N=c1oc2cc([O-])ccc2cc1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000067350772 202911713 /nfs/dbraw/zinc/91/17/13/202911713.db2.gz WZCMUTLOGWHWJW-UHFFFAOYSA-N -1 1 349.173 4.177 50 0 EIAAMM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@H]2c1ccc(Cl)cc1Cl ZINC000071281776 203090435 /nfs/dbraw/zinc/09/04/35/203090435.db2.gz LRBUSALMRGOGFM-JTQLQIEISA-N -1 1 340.210 4.188 50 0 EIAAMM [O-]c1ccc(CN2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1Cl ZINC000071614144 203101303 /nfs/dbraw/zinc/10/13/03/203101303.db2.gz QXDJSUYQHRJWDW-QGZVFWFLSA-N -1 1 338.234 4.273 50 0 EIAAMM CCc1cccc([N-]c2nc(-c3ccc(OC)c(OC)c3)no2)c1 ZINC000071928108 203152898 /nfs/dbraw/zinc/15/28/98/203152898.db2.gz VQHVYRIRSVVCII-UHFFFAOYSA-N -1 1 325.368 4.060 50 0 EIAAMM CCc1ccccc1[N-]c1nc(-c2cccc(OC)c2OC)no1 ZINC000071928173 203153396 /nfs/dbraw/zinc/15/33/96/203153396.db2.gz YLWMOLSSIMYNKY-UHFFFAOYSA-N -1 1 325.368 4.060 50 0 EIAAMM Cc1cccc(CSc2nc(C)c(Cc3ccccc3)c(=O)[n-]2)c1 ZINC000011905597 207020004 /nfs/dbraw/zinc/02/00/04/207020004.db2.gz AJCUXCPFGOIDDI-UHFFFAOYSA-N -1 1 336.460 4.270 50 0 EIAAMM Nc1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)cc1 ZINC000000194569 563257199 /nfs/dbraw/zinc/25/71/99/563257199.db2.gz NVVIQGMTHCUMFT-UHFFFAOYSA-N -1 1 345.358 4.035 50 0 EIAAMM O=C([N-]c1nncs1)c1sc2cc(Cl)ccc2c1Cl ZINC000001053383 563370415 /nfs/dbraw/zinc/37/04/15/563370415.db2.gz ZHCINPLNPROYAP-UHFFFAOYSA-N -1 1 330.221 4.312 50 0 EIAAMM CCOc1ccc2nc([N-]c3nc(C)c4c(n3)CCCC4)nc(C)c2c1 ZINC000009090020 563641572 /nfs/dbraw/zinc/64/15/72/563641572.db2.gz WVPHNJAGZXYHCJ-UHFFFAOYSA-N -1 1 349.438 4.058 50 0 EIAAMM COC(=O)c1ccccc1-c1ccc(C=C2SC(=S)[N-]C2=O)o1 ZINC000017124519 563837655 /nfs/dbraw/zinc/83/76/55/563837655.db2.gz RXDAWEGESVIPNS-JYRVWZFOSA-N -1 1 345.401 4.062 50 0 EIAAMM Cc1ccccc1OCCN(C)C(=O)c1cc2ccccc2cc1[O-] ZINC000024220538 563998106 /nfs/dbraw/zinc/99/81/06/563998106.db2.gz XLGURXLMOYSDBO-UHFFFAOYSA-N -1 1 335.403 4.005 50 0 EIAAMM c1csc(-c2n[nH]c(SCc3ncc(-c4ccccc4)o3)n2)c1 ZINC000008230889 564034966 /nfs/dbraw/zinc/03/49/66/564034966.db2.gz CEVLTXTUWAPAGY-UHFFFAOYSA-N -1 1 340.433 4.481 50 0 EIAAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCC(C)C ZINC000016406709 564084813 /nfs/dbraw/zinc/08/48/13/564084813.db2.gz MVXPTSXJQZNWLJ-ZROIWOOFSA-N -1 1 337.466 4.449 50 0 EIAAMM CCOc1cccc2c1Oc1nc(-c3ccc(F)cc3)[n-]c(=O)c1C2 ZINC000006748456 564097025 /nfs/dbraw/zinc/09/70/25/564097025.db2.gz XLOMBBNQNWBXCK-UHFFFAOYSA-N -1 1 338.338 4.084 50 0 EIAAMM CCOc1ccc(-c2nc3c(c(=O)[n-]2)Cc2cc(F)ccc2O3)cc1 ZINC000006748559 564097061 /nfs/dbraw/zinc/09/70/61/564097061.db2.gz STCRFYMRHYDIBE-UHFFFAOYSA-N -1 1 338.338 4.084 50 0 EIAAMM Cc1cc(-c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)c(C)c2)on1 ZINC000064979698 564098896 /nfs/dbraw/zinc/09/88/96/564098896.db2.gz REJZQOMGSAIJGA-UHFFFAOYSA-N -1 1 342.420 4.068 50 0 EIAAMM O=c1[n-]n(C2CCCCCC2)c2c1[C@@H](C(F)(F)F)SCC(=O)N2 ZINC000079488252 564138201 /nfs/dbraw/zinc/13/82/01/564138201.db2.gz ZQQLHYPQXQVCID-NSHDSACASA-N -1 1 349.378 4.422 50 0 EIAAMM COC[C@@H](C)[N@@H+](Cc1ccccc1C)Cc1cccc(O)c1Cl ZINC000952985980 1049690695 /nfs/dbraw/zinc/69/06/95/1049690695.db2.gz VFTPLXZTSRQJCS-OAHLLOKOSA-N -1 1 333.859 4.391 50 0 EIAAMM Cc1nc(-c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)co1 ZINC000021111107 202062265 /nfs/dbraw/zinc/06/22/65/202062265.db2.gz KMGLGACUHHFAPU-UHFFFAOYSA-N -1 1 342.420 4.068 50 0 EIAAMM COc1ccc2cc([C@@H](C)C(=O)[N-]OCc3ccccc3)ccc2c1 ZINC000032748060 202232440 /nfs/dbraw/zinc/23/24/40/202232440.db2.gz VBUFXXRQOCJRAE-OAHLLOKOSA-N -1 1 335.403 4.200 50 0 EIAAMM CCOC(=O)c1c2cc([O-])c(Br)cc2oc1C(C)(C)C ZINC000000307915 201357520 /nfs/dbraw/zinc/35/75/20/201357520.db2.gz SZRBQVQUIKVHQV-UHFFFAOYSA-N -1 1 341.201 4.375 50 0 EIAAMM COc1cccc([C@@H]2SC(C)=Nc3c2c(=O)[n-]n3C(C)C)c1OC ZINC000071285823 203089489 /nfs/dbraw/zinc/08/94/89/203089489.db2.gz FGNZMKTUIZRENH-HNNXBMFYSA-N -1 1 347.440 4.073 50 0 EIAAMM CC(C)CCC[C@H]1CN(C(=O)c2c([O-])ccc3ccccc32)CCO1 ZINC000071736420 203105274 /nfs/dbraw/zinc/10/52/74/203105274.db2.gz YWOOMMBZWYVNET-KRWDZBQOSA-N -1 1 341.451 4.213 50 0 EIAAMM Cc1ccc2oc(-c3ccc(NC(=O)c4ccncc4)cc3[O-])nc2c1 ZINC000013126641 207352572 /nfs/dbraw/zinc/35/25/72/207352572.db2.gz AIMVWQIQRKZCQT-UHFFFAOYSA-N -1 1 345.358 4.156 50 0 EIAAMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000002635975 563444919 /nfs/dbraw/zinc/44/49/19/563444919.db2.gz AJLZIJWYNLJUGS-UHFFFAOYSA-N -1 1 349.761 4.468 50 0 EIAAMM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)cc1Cl ZINC000016347721 563809441 /nfs/dbraw/zinc/80/94/41/563809441.db2.gz MYAIQLYVQRHHMV-UHFFFAOYSA-N -1 1 346.235 4.111 50 0 EIAAMM CCCC[C@@H](NC(=O)Cc1ccc([O-])c(Cl)c1)c1cccnc1 ZINC000222466540 564036881 /nfs/dbraw/zinc/03/68/81/564036881.db2.gz RFHJQLWFRRYVRW-MRXNPFEDSA-N -1 1 332.831 4.031 50 0 EIAAMM Cc1ccc(C([O-])=C2CCCC(=C(O)c3ccc(C)cc3)C2=O)cc1 ZINC000252571470 564053580 /nfs/dbraw/zinc/05/35/80/564053580.db2.gz XXWTWUUZRHVHSH-RTBURBONSA-N -1 1 334.415 4.354 50 0 EIAAMM Cc1nc(-c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)co1 ZINC000012771867 564068991 /nfs/dbraw/zinc/06/89/91/564068991.db2.gz CYHFRBBFKWXLOG-UHFFFAOYSA-N -1 1 348.811 4.104 50 0 EIAAMM O=S(=O)([N-]c1ccccc1)c1ccc(-c2cnc(C3CC3)o2)cc1 ZINC000015942513 564078626 /nfs/dbraw/zinc/07/86/26/564078626.db2.gz AUFGNLWLQGSDHT-UHFFFAOYSA-N -1 1 340.404 4.020 50 0 EIAAMM C[C@@H](c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)cc1)N1CCOCC1 ZINC000067459765 215149482 /nfs/dbraw/zinc/14/94/82/215149482.db2.gz MFZDZXIPVMOZGR-ZDUSSCGKSA-N -1 1 345.826 4.098 50 0 EIAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1Cc1c(Cl)cccc1Cl ZINC000018163711 201994509 /nfs/dbraw/zinc/99/45/09/201994509.db2.gz OBGQAOHMIOPUEX-UHFFFAOYSA-N -1 1 346.217 4.038 50 0 EIAAMM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2ccc(O)c(Cl)c2)S1 ZINC000071284558 203090209 /nfs/dbraw/zinc/09/02/09/203090209.db2.gz IXTXBZUXDUYBDU-ZDUSSCGKSA-N -1 1 337.832 4.415 50 0 EIAAMM COc1ccc([C@H]2SC(C)=Nc3c2c(=O)[n-]n3C(C)C)c(F)c1 ZINC000071287932 203091690 /nfs/dbraw/zinc/09/16/90/203091690.db2.gz DRWJFBVTHZFVBA-CQSZACIVSA-N -1 1 335.404 4.203 50 0 EIAAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(F)F ZINC000071759377 203109511 /nfs/dbraw/zinc/10/95/11/203109511.db2.gz XRVFEZFBWUYQRE-UXBLZVDNSA-N -1 1 331.365 4.016 50 0 EIAAMM Cc1sc(-c2ccno2)cc1S(=O)(=O)[N-]c1cc(C)ccc1C ZINC000075436418 203314535 /nfs/dbraw/zinc/31/45/35/203314535.db2.gz HBCCGJYFDWCFLQ-UHFFFAOYSA-N -1 1 348.449 4.129 50 0 EIAAMM O=c1[n-]n(C2CCCCCC2)c2c1[C@H](C(F)(F)F)SCC(=O)N2 ZINC000079488251 203445150 /nfs/dbraw/zinc/44/51/50/203445150.db2.gz ZQQLHYPQXQVCID-LLVKDONJSA-N -1 1 349.378 4.422 50 0 EIAAMM Cc1cccc(N[C@@H](c2cccc(C(F)(F)F)c2)[P@](=O)([O-])O)c1 ZINC000012527128 207165115 /nfs/dbraw/zinc/16/51/15/207165115.db2.gz DNTJBZFGZNLBKA-CQSZACIVSA-N -1 1 345.257 4.302 50 0 EIAAMM COc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2C)c(C)cc1C ZINC000004810900 563511481 /nfs/dbraw/zinc/51/14/81/563511481.db2.gz FVGBQBJAXHZXIV-UHFFFAOYSA-N -1 1 339.844 4.075 50 0 EIAAMM CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc21 ZINC000000288810 563273437 /nfs/dbraw/zinc/27/34/37/563273437.db2.gz 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Cc1nc(C(C)C)sc1[C@@H](C)N(C)C(=O)c1ccc([O-])cc1F ZINC000181272907 1050075411 /nfs/dbraw/zinc/07/54/11/1050075411.db2.gz VYDKPYPHZJGECU-LLVKDONJSA-N -1 1 336.432 4.253 50 0 EIAAMM CCCOc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1Cl ZINC000019909441 202025600 /nfs/dbraw/zinc/02/56/00/202025600.db2.gz DGIHVFINWBZDDF-UHFFFAOYSA-N -1 1 343.807 4.069 50 0 EIAAMM C[C@H](C(=O)Nc1ccccc1F)n1c(-c2cccs2)n[n-]c1=S ZINC000069560559 203018639 /nfs/dbraw/zinc/01/86/39/203018639.db2.gz JROAAHZWTOKHRS-SECBINFHSA-N -1 1 348.428 4.008 50 0 EIAAMM Cc1cc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)c(C)s2)on1 ZINC000075435327 203314816 /nfs/dbraw/zinc/31/48/16/203314816.db2.gz SWYSLUUGVKJZHX-UHFFFAOYSA-N -1 1 348.449 4.129 50 0 EIAAMM CC(C)=CCc1c([O-])cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O ZINC000000039451 563212709 /nfs/dbraw/zinc/21/27/09/563212709.db2.gz LPEPZZAVFJPLNZ-GOSISDBHSA-N -1 1 340.375 4.019 50 0 biogenic,in-vitro EIAAMM O=S(=O)([N-]c1ccc2oc3c(c2c1)CCCC3)c1ccccc1 ZINC000000335825 563285311 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Cc1nc(-c2cccc(NC(=O)c3ccc([O-])cc3F)c2)oc1C ZINC000181162287 564013789 /nfs/dbraw/zinc/01/37/89/564013789.db2.gz FJNRJGGFVHMOTF-UHFFFAOYSA-N -1 1 326.327 4.055 50 0 EIAAMM Cc1ccccc1[C@@H]1CCCN1Cc1nc(=O)c2sccc2[n-]1 ZINC000053279256 564074811 /nfs/dbraw/zinc/07/48/11/564074811.db2.gz ZXLHPWGAAUYTFH-HNNXBMFYSA-N -1 1 325.437 4.042 50 0 EIAAMM Cc1cccc2c1Oc1nc(-c3cc(Cl)ccc3O)[n-]c(=O)c1C2 ZINC000006748495 564096988 /nfs/dbraw/zinc/09/69/88/564096988.db2.gz ITULFZQOFZSKKQ-UHFFFAOYSA-N -1 1 340.766 4.213 50 0 EIAAMM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 ZINC000007052203 564103810 /nfs/dbraw/zinc/10/38/10/564103810.db2.gz KIIZEUUCQTYXOC-UHFFFAOYSA-N -1 1 330.236 4.411 50 0 EIAAMM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)cc1 ZINC000007052381 564103892 /nfs/dbraw/zinc/10/38/92/564103892.db2.gz BHULBLDSNDGCRU-ZDUSSCGKSA-N -1 1 331.437 4.204 50 0 EIAAMM Cc1cccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c1C ZINC000007053060 564103907 /nfs/dbraw/zinc/10/39/07/564103907.db2.gz 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CCOc1cccc2c1Oc1nc(-c3cccc(C)c3)[n-]c(=O)c1C2 ZINC000006748575 564097074 /nfs/dbraw/zinc/09/70/74/564097074.db2.gz HYCTUINRTIYBJR-UHFFFAOYSA-N -1 1 334.375 4.253 50 0 EIAAMM Cc1cc(-c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)c(C)c2)on1 ZINC000064979703 564098901 /nfs/dbraw/zinc/09/89/01/564098901.db2.gz WIYUOHFNQPMNNS-UHFFFAOYSA-N -1 1 342.420 4.068 50 0 EIAAMM O=S(=O)([N-]c1cc(F)ccc1F)c1cc(Cl)ccc1Cl ZINC000006888732 564100749 /nfs/dbraw/zinc/10/07/49/564100749.db2.gz YFOZLQIANYAYHB-UHFFFAOYSA-N -1 1 338.162 4.072 50 0 EIAAMM CC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccccc1)cc2C ZINC000016779580 564113320 /nfs/dbraw/zinc/11/33/20/564113320.db2.gz IRPRCAZHMIGCDO-UHFFFAOYSA-N -1 1 343.404 4.053 50 0 EIAAMM CCn1c2ccccc2nc1-c1cc(C(=O)c2cc(C)ccc2[O-])c[nH]1 ZINC000007714899 564122182 /nfs/dbraw/zinc/12/21/82/564122182.db2.gz WBALWJLFGWJLKO-UHFFFAOYSA-N -1 1 345.402 4.296 50 0 EIAAMM CCc1nnc([N-]C(=O)c2ccc(Oc3ccccc3Cl)o2)s1 ZINC000096183812 564145869 /nfs/dbraw/zinc/14/58/69/564145869.db2.gz 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O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 ZINC000007402497 563601129 /nfs/dbraw/zinc/60/11/29/563601129.db2.gz HJZNCNNPHKNJKU-UHFFFAOYSA-N -1 1 335.734 4.160 50 0 EIAAMM CCCCOc1ccc2ccccc2c1C=C1SC(=O)[N-]C1=O ZINC000013843843 563726063 /nfs/dbraw/zinc/72/60/63/563726063.db2.gz UDWOEWQITJSMED-WJDWOHSUSA-N -1 1 327.405 4.343 50 0 EIAAMM CC1(C)Cc2ccccc2C(=CC([O-])(C(F)(F)F)C(F)(F)F)N1 ZINC000000361474 563991668 /nfs/dbraw/zinc/99/16/68/563991668.db2.gz GBNWQDZRAIFXFL-UHFFFAOYSA-N -1 1 339.279 4.056 50 0 EIAAMM CSc1cccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1 ZINC000005602499 564006297 /nfs/dbraw/zinc/00/62/97/564006297.db2.gz HWRKUWDLTVTAEQ-UHFFFAOYSA-N -1 1 331.821 4.002 50 0 EIAAMM Cc1sc(-c2ccno2)cc1S(=O)(=O)[N-]c1ccc(C)c(C)c1 ZINC000075436431 564084699 /nfs/dbraw/zinc/08/46/99/564084699.db2.gz ARQBTEXOSRVNND-UHFFFAOYSA-N -1 1 348.449 4.129 50 0 EIAAMM Cc1oc(-c2ccc(C)cc2)nc1CSc1nc(C)c(C)c(=O)[n-]1 ZINC000016841306 564113798 /nfs/dbraw/zinc/11/37/98/564113798.db2.gz IWKOGGAJWNODIR-UHFFFAOYSA-N 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ZINC000069741271 564171894 /nfs/dbraw/zinc/17/18/94/564171894.db2.gz GAEUXWWYUSBUNH-UHFFFAOYSA-N -1 1 342.247 4.221 50 0 EIAAMM O=C1[N-]C(=S)SC1=Cc1c(-c2ccccc2)nc2ccccn21 ZINC000026395078 1047288615 /nfs/dbraw/zinc/28/86/15/1047288615.db2.gz BKSLYTIDUXHGEL-JLHYYAGUSA-N -1 1 337.429 4.330 50 0 EIAAMM C[C@@H](c1cccc(Cl)c1)N(C)Cc1nc(=O)c2sccc2[n-]1 ZINC000053232817 214171089 /nfs/dbraw/zinc/17/10/89/214171089.db2.gz SGTCXJJBBCETGM-JTQLQIEISA-N -1 1 333.844 4.243 50 0 EIAAMM Cc1ncc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)o1 ZINC000021032915 212202166 /nfs/dbraw/zinc/20/21/66/212202166.db2.gz HLNSZVBCHQCUSF-UHFFFAOYSA-N -1 1 342.420 4.068 50 0 EIAAMM CC(C)=CCc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000000039452 563212696 /nfs/dbraw/zinc/21/26/96/563212696.db2.gz LPEPZZAVFJPLNZ-SFHVURJKSA-N -1 1 340.375 4.019 50 0 biogenic,in-vivo EIAAMM CCc1ccc2nc([N-]c3nc(C)c4c(n3)CCCC4)nc(C)c2c1 ZINC000000540737 563343860 /nfs/dbraw/zinc/34/38/60/563343860.db2.gz VNQBCHXZWWPQEZ-UHFFFAOYSA-N -1 1 333.439 4.221 50 0 EIAAMM CCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000002005329 563417964 /nfs/dbraw/zinc/41/79/64/563417964.db2.gz XPXVTUCLRVROHH-UHFFFAOYSA-N -1 1 346.452 4.006 50 0 EIAAMM COc1ccc(S(=O)(=O)[N-]c2ccc3ccccc3c2)cc1Cl ZINC000002864406 563457719 /nfs/dbraw/zinc/45/77/19/563457719.db2.gz HGUSAWBJOAZBST-UHFFFAOYSA-N -1 1 347.823 4.303 50 0 EIAAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)C)cc1Cl ZINC000002873249 563459449 /nfs/dbraw/zinc/45/94/49/563459449.db2.gz OWILVWXBJKCZOO-UHFFFAOYSA-N -1 1 339.844 4.273 50 0 EIAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1C ZINC000002886299 563461773 /nfs/dbraw/zinc/46/17/73/563461773.db2.gz KHUSZUDYRREQEA-UHFFFAOYSA-N -1 1 330.236 4.411 50 0 EIAAMM Cc1ccc(CN[C@@H](c2ccc3ccccc3c2)[P@](=O)([O-])O)cc1 ZINC000013004729 563685338 /nfs/dbraw/zinc/68/53/38/563685338.db2.gz VEPCSRHGYDLCKV-LJQANCHMSA-N -1 1 341.347 4.114 50 0 EIAAMM COc1ccc(C=C(C)c2nc(C)c(-c3ccccc3)c(=O)[n-]2)cc1 ZINC000018153844 563849695 /nfs/dbraw/zinc/84/96/95/563849695.db2.gz CXISIZFSMMGDQS-BUHFOSPRSA-N -1 1 332.403 4.314 50 0 EIAAMM C[C@@H](C(=O)Nc1ccc(F)cc1)n1c(-c2cccs2)n[n-]c1=S ZINC000058380306 563944301 /nfs/dbraw/zinc/94/43/01/563944301.db2.gz JOUIYWKKRIHRBX-VIFPVBQESA-N -1 1 348.428 4.008 50 0 EIAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1C ZINC000005235149 564001410 /nfs/dbraw/zinc/00/14/10/564001410.db2.gz JUTOPTUNWKLUEA-UHFFFAOYSA-N -1 1 329.343 4.123 50 0 EIAAMM O=C([N-]c1nnc(C2CCCCC2)s1)c1noc2c1CCCCC2 ZINC000061721641 564000560 /nfs/dbraw/zinc/00/05/60/564000560.db2.gz VTKNGJSVPGPIDH-UHFFFAOYSA-N -1 1 346.456 4.095 50 0 EIAAMM O=S(=O)([N-]c1ccc2c(c1)CCC2)c1cc(Cl)cc(Cl)c1 ZINC000005601652 564006278 /nfs/dbraw/zinc/00/62/78/564006278.db2.gz RHDNSFDDKNURNV-UHFFFAOYSA-N -1 1 342.247 4.283 50 0 EIAAMM Cc1ccc(C([O-])=C2CCCC(=C(O)c3ccc(C)cc3)C2=O)cc1 ZINC000252571468 564053599 /nfs/dbraw/zinc/05/35/99/564053599.db2.gz XXWTWUUZRHVHSH-KDURUIRLSA-N -1 1 334.415 4.354 50 0 EIAAMM COc1ccc(OC)c(-c2noc([N-]c3ccc(Cl)cc3)n2)c1 ZINC000015770800 564073735 /nfs/dbraw/zinc/07/37/35/564073735.db2.gz YCEXNDTYPJWQIR-UHFFFAOYSA-N -1 1 331.759 4.151 50 0 EIAAMM Cc1sc(-c2ccno2)cc1S(=O)(=O)[N-]c1c(C)cccc1C ZINC000075436376 564084695 /nfs/dbraw/zinc/08/46/95/564084695.db2.gz UQFSPYNCGOKHPD-UHFFFAOYSA-N -1 1 348.449 4.129 50 0 EIAAMM Cc1noc(C)c1-c1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000064837701 564096779 /nfs/dbraw/zinc/09/67/79/564096779.db2.gz SLRZHVCXNISORQ-UHFFFAOYSA-N -1 1 342.420 4.068 50 0 EIAAMM CCOc1cccc(C=C2SC(=S)[N-]C2=O)c1OC(F)F ZINC000056683449 1036796262 /nfs/dbraw/zinc/79/62/62/1036796262.db2.gz AFMDDRNNLISKGZ-RMKNXTFCSA-N -1 1 331.365 4.016 50 0 EIAAMM O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1cc(Cl)ccc1[O-] ZINC000004119351 210124606 /nfs/dbraw/zinc/12/46/06/210124606.db2.gz GAYLSZCQODKILC-UHFFFAOYSA-N -1 1 342.565 4.153 50 0 EIAAMM O=S(=O)([N-]c1ccccc1Cc1ccccc1)c1ccc(F)cc1 ZINC000003328498 210007962 /nfs/dbraw/zinc/00/79/62/210007962.db2.gz QKKJJZZQMVRBHM-UHFFFAOYSA-N -1 1 341.407 4.217 50 0 EIAAMM Cc1cc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3C)c2)on1 ZINC000020580178 212149821 /nfs/dbraw/zinc/14/98/21/212149821.db2.gz LHQFWEFDEISZIF-UHFFFAOYSA-N -1 1 342.420 4.068 50 0 EIAAMM O=C(Nc1ccccc1)c1c[n-]c2c(cccc2C(F)(F)F)c1=O ZINC000012421852 211375965 /nfs/dbraw/zinc/37/59/65/211375965.db2.gz CIIRDNXNFOIPGT-UHFFFAOYSA-N -1 1 332.281 4.212 50 0 EIAAMM Cc1ncc(-c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)o1 ZINC000009807658 211123683 /nfs/dbraw/zinc/12/36/83/211123683.db2.gz QFYZOANZHMEGBK-UHFFFAOYSA-N -1 1 342.420 4.068 50 0 EIAAMM CC(=O)c1cc(CN2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)cs1 ZINC000095387428 218319501 /nfs/dbraw/zinc/31/95/01/218319501.db2.gz GCETVDDNXWLTAY-KRWDZBQOSA-N -1 1 343.448 4.029 50 0 EIAAMM CC(C)(C)c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000007056487 564103952 /nfs/dbraw/zinc/10/39/52/564103952.db2.gz CAZSUAQVJKBZHS-UHFFFAOYSA-N -1 1 325.380 4.063 50 0 EIAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000000454216 563322664 /nfs/dbraw/zinc/32/26/64/563322664.db2.gz GTMWJIGXWBDCCO-UHFFFAOYSA-N -1 1 349.761 4.468 50 0 EIAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cccc42)CC3)c(C)c1 ZINC000000456445 563324199 /nfs/dbraw/zinc/32/41/99/563324199.db2.gz DLUYFXXMLZVOID-UHFFFAOYSA-N -1 1 337.444 4.356 50 0 EIAAMM Cc1cccc(C)c1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000005598841 563542169 /nfs/dbraw/zinc/54/21/69/563542169.db2.gz RGKQCTIRYOUJAG-UHFFFAOYSA-N -1 1 329.343 4.123 50 0 EIAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)c1 ZINC000014254971 563755893 /nfs/dbraw/zinc/75/58/93/563755893.db2.gz IGJHRSUXLONIRC-UHFFFAOYSA-N -1 1 330.236 4.411 50 0 EIAAMM COC(=O)c1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)cc1 ZINC000017179808 563839503 /nfs/dbraw/zinc/83/95/03/563839503.db2.gz YFJDSQQSNYMVOP-JYRVWZFOSA-N -1 1 345.401 4.062 50 0 EIAAMM O=S(=O)([N-]c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 ZINC000002485263 564013343 /nfs/dbraw/zinc/01/33/43/564013343.db2.gz JUFHZEGXPGIZDC-UHFFFAOYSA-N -1 1 327.380 4.294 50 0 EIAAMM CC[C@@H](C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 ZINC000006003986 564057560 /nfs/dbraw/zinc/05/75/60/564057560.db2.gz RSRJHQBTDDBRBW-CYBMUJFWSA-N -1 1 331.437 4.204 50 0 EIAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000007402717 564107969 /nfs/dbraw/zinc/10/79/69/564107969.db2.gz JRVSRWDSBMSDPW-UHFFFAOYSA-N -1 1 349.761 4.468 50 0 EIAAMM CCc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc[nH]3)cc2)cc1 ZINC000095460466 564140808 /nfs/dbraw/zinc/14/08/08/564140808.db2.gz CCIPPCPLZSGBOJ-UHFFFAOYSA-N -1 1 326.421 4.045 50 0 EIAAMM CCc1ccc(-c2nc3c(c(=O)[n-]2)Cc2cc(Cl)ccc2O3)cc1 ZINC000004169840 210138142 /nfs/dbraw/zinc/13/81/42/210138142.db2.gz UDHMATQOPNXPLJ-UHFFFAOYSA-N -1 1 338.794 4.349 50 0 EIAAMM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cnc3ccccc3c2)c1C ZINC000072414238 216205366 /nfs/dbraw/zinc/20/53/66/216205366.db2.gz MBDDNSHUUWHHGN-UHFFFAOYSA-N -1 1 340.448 4.269 50 0 EIAAMM O=C1[N-]C(=S)SC1=Cc1c[nH]c2ccc(Br)cc12 ZINC000020119447 212102815 /nfs/dbraw/zinc/10/28/15/212102815.db2.gz NMPUBLCCXWRDAV-KMKOMSMNSA-N -1 1 339.239 4.260 50 0 EIAAMM COc1cc(S(=O)(=O)[N-]c2ccc3ccccc3c2)ccc1Cl ZINC000019943408 212088772 /nfs/dbraw/zinc/08/87/72/212088772.db2.gz CNVPPURHHDSDBF-UHFFFAOYSA-N -1 1 347.823 4.303 50 0 EIAAMM O=c1[n-]n(C2CCCCC2)c2c1[C@@H](C(F)(F)F)SCC(=O)N2 ZINC000079495252 217234264 /nfs/dbraw/zinc/23/42/64/217234264.db2.gz MDCYRLZGWSSKCO-JTQLQIEISA-N -1 1 335.351 4.032 50 0 EIAAMM CCCc1cc(=O)[n-]c(SCc2nc(-c3ccccc3)oc2C)n1 ZINC000012262802 211331397 /nfs/dbraw/zinc/33/13/97/211331397.db2.gz LZFAVEHBXYSTID-UHFFFAOYSA-N -1 1 341.436 4.390 50 0 EIAAMM Cc1ccccc1CSc1nc(C)c(Cc2ccccc2)c(=O)[n-]1 ZINC000011905595 211266215 /nfs/dbraw/zinc/26/62/15/211266215.db2.gz GYMVRAFYDKXVLP-UHFFFAOYSA-N -1 1 336.460 4.270 50 0 EIAAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2-c2cccs2)cc1 ZINC000010512182 211179197 /nfs/dbraw/zinc/17/91/97/211179197.db2.gz ZRLOXIVZSLECGS-UHFFFAOYSA-N -1 1 345.445 4.225 50 0 EIAAMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000007402842 210794905 /nfs/dbraw/zinc/79/49/05/210794905.db2.gz NFUDAQBEHQASOQ-UHFFFAOYSA-N -1 1 349.761 4.468 50 0 EIAAMM Cc1ccc(-c2nnc([N-]C(=O)c3c(F)cccc3F)s2)cc1 ZINC000007319045 210783846 /nfs/dbraw/zinc/78/38/46/210783846.db2.gz MXTZNVASBVUJQP-UHFFFAOYSA-N -1 1 331.347 4.044 50 0 EIAAMM Cc1nc(Nc2nc3ccccc3s2)[n-]c(=O)c1Cc1ccccc1 ZINC000005027650 210367163 /nfs/dbraw/zinc/36/71/63/210367163.db2.gz IFRGPPGBDPAJAF-UHFFFAOYSA-N -1 1 348.431 4.022 50 0 EIAAMM Cc1ccc(C)c([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000005598794 563542219 /nfs/dbraw/zinc/54/22/19/563542219.db2.gz QWDZOYRPQRMRTK-UHFFFAOYSA-N -1 1 329.343 4.123 50 0 EIAAMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)CCCC3 ZINC000000102742 563226614 /nfs/dbraw/zinc/22/66/14/563226614.db2.gz QVRRFBXVCRRHAN-UHFFFAOYSA-N -1 1 341.432 4.421 50 0 EIAAMM C[C@H](c1ccccc1)n1c(CCc2ccc(O)cc2)n[n-]c1=S ZINC000000150172 563246030 /nfs/dbraw/zinc/24/60/30/563246030.db2.gz CFOKTTYFJMWEKH-CYBMUJFWSA-N -1 1 325.437 4.041 50 0 EIAAMM CCOc1cc(S(=O)(=O)[N-]c2ccc(CC)cc2)ccc1Cl ZINC000000384727 563301586 /nfs/dbraw/zinc/30/15/86/563301586.db2.gz NWUSWVQVPQQPCB-UHFFFAOYSA-N -1 1 339.844 4.102 50 0 EIAAMM COc1ccc(Cc2n[n-]c(=S)n2C2CCCCC2)cc1OC ZINC000006373160 563566406 /nfs/dbraw/zinc/56/64/06/563566406.db2.gz CRDQCLWQRAWEPU-UHFFFAOYSA-N -1 1 333.457 4.054 50 0 EIAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000007056360 563594676 /nfs/dbraw/zinc/59/46/76/563594676.db2.gz DXUFGVXPMWVGJI-UHFFFAOYSA-N -1 1 329.343 4.123 50 0 EIAAMM [O-]c1ccc2cc(-c3nc(-c4ccccc4)cs3)/c(=N/O)oc2c1 ZINC000004550307 563765005 /nfs/dbraw/zinc/76/50/05/563765005.db2.gz YVLWJFUNRQUICN-JZJYNLBNSA-N -1 1 336.372 4.219 50 0 EIAAMM O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccccc1[O-] ZINC000029794763 563908529 /nfs/dbraw/zinc/90/85/29/563908529.db2.gz AYWAYXWYPOVZAL-UHFFFAOYSA-N -1 1 335.388 4.021 50 0 EIAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)c2ccccc12 ZINC000032601917 563914113 /nfs/dbraw/zinc/91/41/13/563914113.db2.gz YQPIWRRUMONVJC-UHFFFAOYSA-N -1 1 341.432 4.266 50 0 EIAAMM 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