smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1cc(CC2CCCCC2)ccc1I ZINC000095723320 185383421 /nfs/dbraw/zinc/38/34/21/185383421.db2.gz YPBOUTHOIOFQLB-UHFFFAOYSA-N -1 3 316.182 4.120 10 0 DIAEHM C[C@H](NCc1ccc([O-])c(Br)c1)c1ccccc1F ZINC000057987593 184065102 /nfs/dbraw/zinc/06/51/02/184065102.db2.gz WKXOWFHPTOYDBF-JTQLQIEISA-N -1 3 324.193 4.145 10 0 DIAEHM [O-]c1ccc(CNc2ccc(F)cc2F)cc1Br ZINC000062701127 184247464 /nfs/dbraw/zinc/24/74/64/184247464.db2.gz MTJVKXYYMISNCY-UHFFFAOYSA-N -1 3 314.129 4.045 10 0 DIAEHM O=Cc1ccc(-c2ccccc2OCc2ccccc2)cc1[O-] ZINC000065342177 184325561 /nfs/dbraw/zinc/32/55/61/184325561.db2.gz JOYSQQUYXIADPU-UHFFFAOYSA-N -1 3 304.345 4.451 10 0 DIAEHM [O-]c1ccc(Cl)c(-c2cc(O)cc(OC(F)(F)F)c2)c1 ZINC000065344237 184325958 /nfs/dbraw/zinc/32/59/58/184325958.db2.gz ZKZOSIORWZCERU-UHFFFAOYSA-N -1 3 304.651 4.317 10 0 DIAEHM CC1(C)C=Cc2cc3c(cc2O1)occ(-c1ccc([O-])cc1)c3=O ZINC000015204107 563920463 /nfs/dbraw/zinc/92/04/63/563920463.db2.gz GGGQCONNJCHXIR-UHFFFAOYSA-N -1 3 320.344 4.350 10 0 biogenic DIAEHM Cc1ccc(Nc2nc([O-])c(CCCc3ccccc3)s2)cc1 ZINC000090378542 185293225 /nfs/dbraw/zinc/29/32/25/185293225.db2.gz YUMNDDBDZVYWND-KRWDZBQOSA-N -1 3 324.449 4.428 10 0 DIAEHM O=C([O-])c1ccc2nc3c(c(NCc4ccccc4)c2c1)CCC3 ZINC000004226640 181086477 /nfs/dbraw/zinc/08/64/77/181086477.db2.gz PSPMELVZMOLDFS-UHFFFAOYSA-N -1 3 318.376 4.034 10 0 DIAEHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(C)C)cc2)c(C)c1 ZINC000014255717 181944736 /nfs/dbraw/zinc/94/47/36/181944736.db2.gz RUEPXJCSFQDULB-UHFFFAOYSA-N -1 3 303.427 4.228 10 0 DIAEHM Cc1ccc(C(=O)Nc2ccc(C)cc2Br)c([O-])c1 ZINC000019807257 182152991 /nfs/dbraw/zinc/15/29/91/182152991.db2.gz UHBKJMITBABKPZ-UHFFFAOYSA-N -1 3 320.186 4.024 10 0 DIAEHM Cc1cc(Br)cc(C)c1NC(=O)c1cccc([O-])c1 ZINC000020045868 182184013 /nfs/dbraw/zinc/18/40/13/182184013.db2.gz KPKYFECMIHPRGW-UHFFFAOYSA-N -1 3 320.186 4.024 10 0 DIAEHM O=C([O-])[C@H](NC1CCCCCC1)c1c(Cl)cccc1Cl ZINC000037972419 182945546 /nfs/dbraw/zinc/94/55/46/182945546.db2.gz VALGRSXPHDWQDV-CQSZACIVSA-N -1 3 316.228 4.432 10 0 DIAEHM [O-]c1ccc(CNc2ccc3[nH]ccc3c2)cc1Br ZINC000062701343 184248156 /nfs/dbraw/zinc/24/81/56/184248156.db2.gz CQZGCTQLFQSGIQ-UHFFFAOYSA-N -1 3 317.186 4.248 10 0 DIAEHM C[C@H](NC(=O)c1cc([O-])ccc1Cl)c1cccc(Cl)c1 ZINC000235505941 340660189 /nfs/dbraw/zinc/66/01/89/340660189.db2.gz JLCRSWDZUZRFGY-VIFPVBQESA-N -1 3 310.180 4.190 10 0 DIAEHM CCc1cccc(NCc2ccc([O-])c(Br)c2)c1 ZINC000057998050 184065928 /nfs/dbraw/zinc/06/59/28/184065928.db2.gz LUNBHIRYBSVXSR-UHFFFAOYSA-N -1 3 306.203 4.329 10 0 DIAEHM C[C@@H](NCc1ccc([O-])c(Br)c1)c1ccccc1 ZINC000059514473 184139564 /nfs/dbraw/zinc/13/95/64/184139564.db2.gz CXNCNCOAWKUQOJ-LLVKDONJSA-N -1 3 306.203 4.006 10 0 DIAEHM [O-]c1cccc(CN[C@@H]2CCC[C@H](C(F)(F)F)C2)c1Cl ZINC000294272230 332654729 /nfs/dbraw/zinc/65/47/29/332654729.db2.gz VNKHQUUMIGOBIJ-WDEREUQCSA-N -1 3 307.743 4.256 10 0 DIAEHM [O-]c1cccc(CN[C@H]2CCC[C@H](C(F)(F)F)C2)c1Cl ZINC000294272223 332654732 /nfs/dbraw/zinc/65/47/32/332654732.db2.gz VNKHQUUMIGOBIJ-QWRGUYRKSA-N -1 3 307.743 4.256 10 0 DIAEHM Cc1ccccc1[C@H](C)NCc1cccc([O-])c1Br ZINC000315076322 337980399 /nfs/dbraw/zinc/98/03/99/337980399.db2.gz XVMGHVXGKFXWCC-LBPRGKRZSA-N -1 3 320.230 4.314 10 0 DIAEHM CCCCCCO[N-]C(=O)Nc1ccccc1Br ZINC000005951161 181300183 /nfs/dbraw/zinc/30/01/83/181300183.db2.gz VEQKCAHPRMVXJR-UHFFFAOYSA-N -1 3 315.211 4.083 10 0 DIAEHM COc1ccc(C)cc1NCc1ccc([O-])c(Br)c1 ZINC000062701011 184247494 /nfs/dbraw/zinc/24/74/94/184247494.db2.gz OMOKGCDFPJKUKS-UHFFFAOYSA-N -1 3 322.202 4.084 10 0 DIAEHM CCOc1ccccc1NCc1ccc([O-])c(Br)c1 ZINC000062700883 184247705 /nfs/dbraw/zinc/24/77/05/184247705.db2.gz YOOWBKWJBWXBIJ-UHFFFAOYSA-N -1 3 322.202 4.166 10 0 DIAEHM COc1ccc(-c2cc([O-])cc(Br)c2)cc1Cl ZINC000065343900 184326018 /nfs/dbraw/zinc/32/60/18/184326018.db2.gz ZZKNXUZJLOHFFV-UHFFFAOYSA-N -1 3 313.578 4.484 10 0 DIAEHM COc1cc2c(cc1OC)[N-]C(=S)[C@@H](c1ccccc1)CC2 ZINC000584626667 337375995 /nfs/dbraw/zinc/37/59/95/337375995.db2.gz YPCHDGFDUMELHD-CQSZACIVSA-N -1 3 313.422 4.173 10 0 DIAEHM Cc1ncccc1-c1nnc([N-]c2ccc(C(F)(F)F)cc2)o1 ZINC000584653987 337377774 /nfs/dbraw/zinc/37/77/74/337377774.db2.gz DLXQSQJYRARKIX-UHFFFAOYSA-N -1 3 320.274 4.202 10 0 DIAEHM COc1ccccc1C(=O)c1[n-]c(Cl)c(Cl)c1Cl ZINC000584657053 337378114 /nfs/dbraw/zinc/37/81/14/337378114.db2.gz XNTYQBROYSKLSE-UHFFFAOYSA-N -1 3 304.560 4.215 10 0 DIAEHM COC(=O)N(Cc1ccccc1)c1c([O-])ccc2ccccc21 ZINC000584656739 337378125 /nfs/dbraw/zinc/37/81/25/337378125.db2.gz XNFSFKQDRVSELM-UHFFFAOYSA-N -1 3 307.349 4.318 10 0 DIAEHM CC(C)c1cc2c(cc1[O-])[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)C2=O ZINC000028520743 563865235 /nfs/dbraw/zinc/86/52/35/563865235.db2.gz VQGOEQIXFUUUQP-CMKODMSKSA-N -1 3 316.441 4.157 10 0 biogenic DIAEHM [O-]c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2)c2cccnc12 ZINC000090486962 185298842 /nfs/dbraw/zinc/29/88/42/185298842.db2.gz RNQPSXIQFRFUHA-INIZCTEOSA-N -1 3 323.783 4.033 10 0 DIAEHM CC(C)(c1ccc(O)cc1)c1ccc([O-])c(Br)c1 ZINC000004654862 181132989 /nfs/dbraw/zinc/13/29/89/181132989.db2.gz VENULINRALIKKV-UHFFFAOYSA-N -1 3 307.187 4.186 10 0 in-vitro DIAEHM Cc1cc(C)cc(NCc2ccc([O-])c(Br)c2)c1 ZINC000057998040 184066104 /nfs/dbraw/zinc/06/61/04/184066104.db2.gz VVBWGIMCIPBRPV-UHFFFAOYSA-N -1 3 306.203 4.384 10 0 DIAEHM CCOC(=O)c1ccc(-c2cc([O-])cc(C(F)(F)F)c2)cc1 ZINC000065344350 184326273 /nfs/dbraw/zinc/32/62/73/184326273.db2.gz CUDOOLKHKQERCO-UHFFFAOYSA-N -1 3 310.271 4.255 10 0 DIAEHM Cc1ccc2c(c1)oc(-c1ccc([O-])cc1)c(OC(C)C)c2=O ZINC000584636082 337377593 /nfs/dbraw/zinc/37/75/93/337377593.db2.gz VVQGVUQABJCEOO-UHFFFAOYSA-N -1 3 310.349 4.261 10 0 DIAEHM [O-]c1ccccc1-c1nc(COc2cccc3ccccc32)no1 ZINC000040542144 526368619 /nfs/dbraw/zinc/36/86/19/526368619.db2.gz NUDCTOLSTBXJHN-UHFFFAOYSA-N -1 3 318.332 4.174 10 0 DIAEHM [O-]c1ccccc1-c1nc(-c2ccccc2)nn1-c1ccccc1 ZINC000000044915 563211753 /nfs/dbraw/zinc/21/17/53/563211753.db2.gz JNMFRAZMKOFXDP-UHFFFAOYSA-N -1 3 313.360 4.307 10 0 DIAEHM [O-]c1ccc(CNc2cc(F)cc(F)c2)cc1Br ZINC000062701177 184247726 /nfs/dbraw/zinc/24/77/26/184247726.db2.gz UAPWQLPAUUQUQC-UHFFFAOYSA-N -1 3 314.129 4.045 10 0 DIAEHM Cc1cc(=O)[n-]c([C@@H](C)N[C@H](C)c2ccc(C(C)(C)C)cc2)n1 ZINC000192724964 336259382 /nfs/dbraw/zinc/25/93/82/336259382.db2.gz YXGMRNSQDORXQQ-ZIAGYGMSSA-N -1 3 313.445 4.200 10 0 DIAEHM COCC[C@H]([N-]c1nc(C(C)C)no1)c1ccc(Cl)cc1 ZINC000301614273 336318312 /nfs/dbraw/zinc/31/83/12/336318312.db2.gz AOTCXQPFTZDPHT-ZDUSSCGKSA-N -1 3 309.797 4.036 10 0 DIAEHM C[C@@H]1Cc2cc([O-])c(F)cc2[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12 ZINC000584602583 337371088 /nfs/dbraw/zinc/37/10/88/337371088.db2.gz QYVSZCOGEWANFI-DDKJLIMKSA-N -1 3 302.389 4.203 10 0 DIAEHM CCCC[C@@](Br)(CC)C(=O)Nc1ccccc1[O-] ZINC000584604879 337371423 /nfs/dbraw/zinc/37/14/23/337371423.db2.gz YJCHGJDAFRBQRR-AWEZNQCLSA-N -1 3 314.223 4.065 10 0 DIAEHM Cc1ccccc1[C@H](C)NC(=O)c1cc([O-])ccc1C(F)(F)F ZINC000188824147 340522271 /nfs/dbraw/zinc/52/22/71/340522271.db2.gz PXVFKVVCYTUDTQ-NSHDSACASA-N -1 3 323.314 4.210 10 0 DIAEHM [O-]c1c(I)cccc1CC1CCCCC1 ZINC000095727436 185383495 /nfs/dbraw/zinc/38/34/95/185383495.db2.gz CDFLHWAWCDISGV-UHFFFAOYSA-N -1 3 316.182 4.120 10 0 DIAEHM [O-]c1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2)c2cccnc12 ZINC000090486971 185298752 /nfs/dbraw/zinc/29/87/52/185298752.db2.gz RNQPSXIQFRFUHA-MRXNPFEDSA-N -1 3 323.783 4.033 10 0 DIAEHM O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc([O-])cc1 ZINC000019983790 182173621 /nfs/dbraw/zinc/17/36/21/182173621.db2.gz UDHDRAYKICJYCJ-UHFFFAOYSA-N -1 3 315.678 4.317 10 0 DIAEHM CCCSc1nnc(-c2ccccc2[O-])n1-c1ccccc1 ZINC000038174734 182994691 /nfs/dbraw/zinc/99/46/91/182994691.db2.gz BYFISJMGFHEOSK-UHFFFAOYSA-N -1 3 311.410 4.142 10 0 DIAEHM O=C([O-])c1oc2ccccc2c1NC(=O)c1ccc(Cl)cc1 ZINC000040166171 183042684 /nfs/dbraw/zinc/04/26/84/183042684.db2.gz LGAUUZOUENMUPF-UHFFFAOYSA-N -1 3 315.712 4.037 10 0 DIAEHM [O-]c1ccc(CNc2ccc(F)c(F)c2)cc1Br ZINC000062701062 184247836 /nfs/dbraw/zinc/24/78/36/184247836.db2.gz BIVULBQJPATJJC-UHFFFAOYSA-N -1 3 314.129 4.045 10 0 DIAEHM COc1ccc(NCc2ccc([O-])c(Br)c2)c(C)c1 ZINC000062702881 184248113 /nfs/dbraw/zinc/24/81/13/184248113.db2.gz MGEJMPJZHJEAJM-UHFFFAOYSA-N -1 3 322.202 4.084 10 0 DIAEHM CCn1nc2c(cccc2C(F)(F)F)c1-c1ccc(O)cc1[O-] ZINC000095921242 257136149 /nfs/dbraw/zinc/13/61/49/257136149.db2.gz KBGLTSFNAOPVIO-UHFFFAOYSA-N -1 3 322.286 4.153 10 0 in-vitro DIAEHM COc1cc2c(cc1OC)[N-]C(=S)[C@H](c1ccccc1)CC2 ZINC000584626666 337376095 /nfs/dbraw/zinc/37/60/95/337376095.db2.gz YPCHDGFDUMELHD-AWEZNQCLSA-N -1 3 313.422 4.173 10 0 DIAEHM Cc1ncccc1-c1nnc([N-]c2ccc(C(C)(C)C)cc2)o1 ZINC000584654354 337377694 /nfs/dbraw/zinc/37/76/94/337377694.db2.gz QCPVZKFVHDCMJV-UHFFFAOYSA-N -1 3 308.385 4.481 10 0 DIAEHM O=C(c1ccccc1)c1cnc2cc(C(F)(F)F)ccc2c1[O-] ZINC000085346369 526798073 /nfs/dbraw/zinc/79/80/73/526798073.db2.gz DRMAWIJEUPRRBE-UHFFFAOYSA-N -1 3 317.266 4.190 10 0 DIAEHM Cc1ccc(-c2ocnc2C(=O)[N-]c2cc(F)ccc2F)s1 ZINC000033049143 563477819 /nfs/dbraw/zinc/47/78/19/563477819.db2.gz AOEBGPIQSGIARY-UHFFFAOYSA-N -1 3 320.320 4.242 10 0 DIAEHM [O-]c1cccc(CC2CCCCC2)c1I ZINC000095726452 185383471 /nfs/dbraw/zinc/38/34/71/185383471.db2.gz ZRNYZVHSQNALGE-UHFFFAOYSA-N -1 3 316.182 4.120 10 0 DIAEHM C/C(=C/c1c[nH]c2ccccc12)c1noc(-c2ccccc2[O-])n1 ZINC000096834543 185389000 /nfs/dbraw/zinc/38/90/00/185389000.db2.gz KBUCNAGGERJHPH-BENRWUELSA-N -1 3 317.348 4.484 10 0 DIAEHM Cc1cc(Br)cc(C)c1NC(=O)c1ccc([O-])cc1 ZINC000020045920 182183969 /nfs/dbraw/zinc/18/39/69/182183969.db2.gz ZIWJUUAHHHWIHM-UHFFFAOYSA-N -1 3 320.186 4.024 10 0 DIAEHM O=c1[nH]c2ccc(C(F)(F)F)cc2c([O-])c1-c1ccccc1 ZINC000040565911 183103713 /nfs/dbraw/zinc/10/37/13/183103713.db2.gz BYUZXMRGVGBBPG-UHFFFAOYSA-N -1 3 305.255 4.332 10 0 DIAEHM CCOc1cccc(NCc2ccc([O-])c(Br)c2)c1 ZINC000057998129 184066178 /nfs/dbraw/zinc/06/61/78/184066178.db2.gz MYQHIERGOSOFFX-UHFFFAOYSA-N -1 3 322.202 4.166 10 0 DIAEHM [O-]c1ccc(CNc2ccc(Cl)cc2)cc1Br ZINC000062701080 184247567 /nfs/dbraw/zinc/24/75/67/184247567.db2.gz AHQFTDOOWZMNQR-UHFFFAOYSA-N -1 3 312.594 4.420 10 0 DIAEHM Cc1cc(=O)[n-]c([C@@H](C)N[C@@H](C)c2ccc(C(C)(C)C)cc2)n1 ZINC000192724939 336260039 /nfs/dbraw/zinc/26/00/39/336260039.db2.gz YXGMRNSQDORXQQ-UONOGXRCSA-N -1 3 313.445 4.200 10 0 DIAEHM CC(C)c1ccc([C@H]2C[C@H]2C(=O)Nc2cccc([O-])c2F)cc1 ZINC000128364166 340878682 /nfs/dbraw/zinc/87/86/82/340878682.db2.gz USCPCHIHIQLQBL-HUUCEWRRSA-N -1 3 313.372 4.397 10 0 DIAEHM CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)Nc2cccc([O-])c2F)cc1 ZINC000128363509 340878715 /nfs/dbraw/zinc/87/87/15/340878715.db2.gz USCPCHIHIQLQBL-GJZGRUSLSA-N -1 3 313.372 4.397 10 0 DIAEHM CC(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2cccc([O-])c2F)cc1 ZINC000128363716 340878722 /nfs/dbraw/zinc/87/87/22/340878722.db2.gz USCPCHIHIQLQBL-CABCVRRESA-N -1 3 313.372 4.397 10 0 DIAEHM Cc1cc(Nc2ccc(N(C)C)cc2)c2ccc(C(=O)[O-])cc2n1 ZINC000019794236 182150161 /nfs/dbraw/zinc/15/01/61/182150161.db2.gz VXXNJZVZNUIFRY-UHFFFAOYSA-N -1 3 321.380 4.051 10 0 DIAEHM O=C([O-])c1ccc2nc3c(c(Nc4ccccc4)c2c1)CCC3 ZINC000019794270 182150353 /nfs/dbraw/zinc/15/03/53/182150353.db2.gz DHNFVVOPSCBRPY-UHFFFAOYSA-N -1 3 304.349 4.165 10 0 DIAEHM COc1cc(Cl)ccc1-c1cc([O-])cc(Br)c1 ZINC000065343902 184326073 /nfs/dbraw/zinc/32/60/73/184326073.db2.gz QQRZWUWWBVYVDP-UHFFFAOYSA-N -1 3 313.578 4.484 10 0 DIAEHM Cc1c([N-]C(=O)[C@@H]2OCC[C@@H]2C(C)C)onc1C1CCCCC1 ZINC000333908293 336212164 /nfs/dbraw/zinc/21/21/64/336212164.db2.gz WAAXKPVSCCBPMJ-GDBMZVCRSA-N -1 3 320.433 4.030 10 0 DIAEHM [O-]c1ccc(-c2nc(COc3cccc4ccccc43)no2)cc1 ZINC000040542146 526337472 /nfs/dbraw/zinc/33/74/72/526337472.db2.gz HROLSVLASGHSGW-UHFFFAOYSA-N -1 3 318.332 4.174 10 0 DIAEHM CC(C)(C)c1ccc(Sc2nc3ccccc3c(=O)[n-]2)cc1 ZINC000017324208 182083380 /nfs/dbraw/zinc/08/33/80/182083380.db2.gz IEHLJWPWERMGAV-UHFFFAOYSA-N -1 3 310.422 4.372 10 0 DIAEHM [O-]c1ccc(CNc2ccc(N3CCCC3)cc2)cc1Cl ZINC000043479436 183365919 /nfs/dbraw/zinc/36/59/19/183365919.db2.gz IJONVHJVPNNZAP-UHFFFAOYSA-N -1 3 302.805 4.258 10 0 DIAEHM O=c1nc(-c2ccccc2[O-])[nH]c2sc(-c3ccccc3)cc21 ZINC000065002567 184307779 /nfs/dbraw/zinc/30/77/79/184307779.db2.gz RYKBDEVXXGSREW-UHFFFAOYSA-N -1 3 320.373 4.024 10 0 DIAEHM O=Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1[O-] ZINC000065342186 184325590 /nfs/dbraw/zinc/32/55/90/184325590.db2.gz FMLOKAZPMXJPQK-UHFFFAOYSA-N -1 3 304.345 4.451 10 0 DIAEHM [O-]c1cc(OC(F)(F)F)cc(-c2c(F)cc(F)cc2F)c1 ZINC000065344247 184326170 /nfs/dbraw/zinc/32/61/70/184326170.db2.gz JORNHKPAQZNOHJ-UHFFFAOYSA-N -1 3 308.177 4.375 10 0 DIAEHM Cc1ccc(Nc2nc([O-])c(CCCc3ccccc3)s2)cc1 ZINC000090378544 185293201 /nfs/dbraw/zinc/29/32/01/185293201.db2.gz YUMNDDBDZVYWND-QGZVFWFLSA-N -1 3 324.449 4.428 10 0 DIAEHM Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c([O-])c1 ZINC000020024609 182180486 /nfs/dbraw/zinc/18/04/86/182180486.db2.gz LWVSZYOPZMACHW-UHFFFAOYSA-N -1 3 318.785 4.216 10 0 DIAEHM Cc1c(Br)cc(C(C)C)c([O-])c1Br ZINC000032301962 182639866 /nfs/dbraw/zinc/63/98/66/182639866.db2.gz QHPNUEGQPHJYFW-UHFFFAOYSA-N -1 3 308.013 4.349 10 0 DIAEHM O=c1cc(-c2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)[n-]1 ZINC000038853875 183011492 /nfs/dbraw/zinc/01/14/92/183011492.db2.gz QCPGMQHEKINYHQ-UHFFFAOYSA-N -1 3 316.282 4.123 10 0 DIAEHM Cc1cc(F)ccc1NCc1ccc([O-])c(Br)c1 ZINC000057997931 184065997 /nfs/dbraw/zinc/06/59/97/184065997.db2.gz CRBYCFQEIWRUJG-UHFFFAOYSA-N -1 3 310.166 4.214 10 0 DIAEHM COc1ccc(Cl)cc1-c1cc([O-])cc(Br)c1 ZINC000065343903 184325954 /nfs/dbraw/zinc/32/59/54/184325954.db2.gz OUBDMHSSQLVPEW-UHFFFAOYSA-N -1 3 313.578 4.484 10 0 DIAEHM Cc1nc(C[N-]c2nc(-c3cccc(Cl)c3)no2)c(C)s1 ZINC000301849059 336333954 /nfs/dbraw/zinc/33/39/54/336333954.db2.gz VUCSJDSHSHLHRD-UHFFFAOYSA-N -1 3 320.805 4.075 10 0 DIAEHM COc1cc2oc(-c3ccc([O-])cc3)c(C(C)=O)c2c(OC)c1 ZINC000090528098 185300515 /nfs/dbraw/zinc/30/05/15/185300515.db2.gz QSZMHPCJQNVHGC-UHFFFAOYSA-N -1 3 312.321 4.025 10 0 DIAEHM [O-]c1ccc(CNc2cccc(Cl)c2)cc1Br ZINC000062701074 184247831 /nfs/dbraw/zinc/24/78/31/184247831.db2.gz VZGIUBOFHNEZOY-UHFFFAOYSA-N -1 3 312.594 4.420 10 0 DIAEHM Cc1cc([N-]c2nc3cc(C(F)(F)F)ccc3s2)nn1C ZINC000301932889 332981522 /nfs/dbraw/zinc/98/15/22/332981522.db2.gz PNTBKLAGEAWQIC-UHFFFAOYSA-N -1 3 312.320 4.101 10 0 DIAEHM [O-]c1cc(Br)cc(-c2c(F)cc(F)cc2F)c1 ZINC000065343866 184325789 /nfs/dbraw/zinc/32/57/89/184325789.db2.gz SJSAPXWMNSOFMO-UHFFFAOYSA-N -1 3 303.077 4.239 10 0 DIAEHM CCn1nc(-c2ccc(O)cc2[O-])c2cccc(C(F)(F)F)c21 ZINC000504418876 257146848 /nfs/dbraw/zinc/14/68/48/257146848.db2.gz BCMQYPRTJHZBNL-UHFFFAOYSA-N -1 3 322.286 4.153 10 0 DIAEHM [O-]c1cnc(Sc2ncc(O)c3ccccc32)c2ccccc12 ZINC000584636181 337375233 /nfs/dbraw/zinc/37/52/33/337375233.db2.gz NIWQJNXUIMXKQT-UHFFFAOYSA-N -1 3 320.373 4.345 10 0 DIAEHM CC(C)=CCOc1cc([O-])c2c(c1)O[C@H](c1ccccc1)CC2=O ZINC000005158814 181212093 /nfs/dbraw/zinc/21/20/93/181212093.db2.gz WZSJHPLGMXDPQW-SFHVURJKSA-N -1 3 324.376 4.444 10 0 DIAEHM O=C(C[C@@H]1OC(=O)c2ccccc21)c1ccc2ccccc2c1[O-] ZINC000016807473 182061137 /nfs/dbraw/zinc/06/11/37/182061137.db2.gz AJRMIACSCISEME-SFHVURJKSA-N -1 3 318.328 4.030 10 0 DIAEHM Cc1ccc(NC(=O)c2cccc(C)c2[O-])c(Br)c1 ZINC000019484928 182125457 /nfs/dbraw/zinc/12/54/57/182125457.db2.gz VXAWEJIDAIDNQG-UHFFFAOYSA-N -1 3 320.186 4.024 10 0 DIAEHM O=C1S/C(=C\C=C\c2ccccc2)C(=O)N1c1ccc([O-])cc1 ZINC000039860464 183022397 /nfs/dbraw/zinc/02/23/97/183022397.db2.gz GKSXTPUTCZAHBM-QSJINSDNSA-N -1 3 323.373 4.189 10 0 DIAEHM Cc1ccccc1[C@H](C)NCc1ccc([O-])c(Br)c1 ZINC000057943377 184063291 /nfs/dbraw/zinc/06/32/91/184063291.db2.gz YLBOWMFZCYQUEM-LBPRGKRZSA-N -1 3 320.230 4.314 10 0 DIAEHM O=Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1[O-] ZINC000065342183 184325211 /nfs/dbraw/zinc/32/52/11/184325211.db2.gz PIYSYDFNXBLSLV-UHFFFAOYSA-N -1 3 304.345 4.451 10 0 DIAEHM COCC[C@@H]([N-]c1nc(C(C)C)no1)c1ccc(Cl)cc1 ZINC000301614272 336318326 /nfs/dbraw/zinc/31/83/26/336318326.db2.gz AOTCXQPFTZDPHT-CYBMUJFWSA-N -1 3 309.797 4.036 10 0 DIAEHM CCCC[C@](Br)(CC)C(=O)Nc1ccccc1[O-] ZINC000584604880 337371452 /nfs/dbraw/zinc/37/14/52/337371452.db2.gz YJCHGJDAFRBQRR-CQSZACIVSA-N -1 3 314.223 4.065 10 0 DIAEHM [O-]c1ccc(CC2CCCCC2)cc1I ZINC000095720792 185383436 /nfs/dbraw/zinc/38/34/36/185383436.db2.gz VFYZVQPVNKWVNN-UHFFFAOYSA-N -1 3 316.182 4.120 10 0 DIAEHM O=c1c([O-])c(-c2ccc(Cl)cc2)oc2ccc(Cl)cc12 ZINC000005607473 181263179 /nfs/dbraw/zinc/26/31/79/181263179.db2.gz IBVFRLPIMVRDDY-UHFFFAOYSA-N -1 3 307.132 4.472 10 0 DIAEHM O=C(C[C@H]1OC(=O)c2ccccc21)c1ccc2ccccc2c1[O-] ZINC000016807474 182061082 /nfs/dbraw/zinc/06/10/82/182061082.db2.gz AJRMIACSCISEME-GOSISDBHSA-N -1 3 318.328 4.030 10 0 DIAEHM C[C@H](NCc1ccc([O-])c(Br)c1)c1ccccc1 ZINC000059514471 184139694 /nfs/dbraw/zinc/13/96/94/184139694.db2.gz CXNCNCOAWKUQOJ-NSHDSACASA-N -1 3 306.203 4.006 10 0 DIAEHM [O-]c1ccc(CNc2cc(F)ccc2F)cc1Br ZINC000062700982 184247586 /nfs/dbraw/zinc/24/75/86/184247586.db2.gz IDFHLHRMXIQQBB-UHFFFAOYSA-N -1 3 314.129 4.045 10 0 DIAEHM COc1ccc(Cl)c(-c2cc([O-])cc(Br)c2)c1 ZINC000065343899 184326216 /nfs/dbraw/zinc/32/62/16/184326216.db2.gz VKLJNCCPVBFGMH-UHFFFAOYSA-N -1 3 313.578 4.484 10 0 DIAEHM Cc1cc(=O)[n-]c([C@H](C)N[C@H](C)c2ccc(C(C)(C)C)cc2)n1 ZINC000192724976 336259302 /nfs/dbraw/zinc/25/93/02/336259302.db2.gz YXGMRNSQDORXQQ-KGLIPLIRSA-N -1 3 313.445 4.200 10 0 DIAEHM Cc1cc(=O)[n-]c([C@H](C)N[C@@H](C)c2ccc(C(C)(C)C)cc2)n1 ZINC000192724952 336259399 /nfs/dbraw/zinc/25/93/99/336259399.db2.gz YXGMRNSQDORXQQ-KBPBESRZSA-N -1 3 313.445 4.200 10 0 DIAEHM CC(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2ccc([O-])cc2F)cc1 ZINC000183246475 340487107 /nfs/dbraw/zinc/48/71/07/340487107.db2.gz DJVHSGJBQNXKDH-CVEARBPZSA-N -1 3 313.372 4.397 10 0 DIAEHM CC1(C)C=Cc2c([O-])ccc(C3=Cc4ccc(O)cc4OC3)c2O1 ZINC000005963549 181301737 /nfs/dbraw/zinc/30/17/37/181301737.db2.gz NGGYSPUAKQMTNP-UHFFFAOYSA-N -1 3 322.360 4.215 10 0 endogenous,in-man DIAEHM Cc1ccccc1[C@@H](C)NCc1ccc([O-])c(Br)c1 ZINC000057943375 184063202 /nfs/dbraw/zinc/06/32/02/184063202.db2.gz YLBOWMFZCYQUEM-GFCCVEGCSA-N -1 3 320.230 4.314 10 0 DIAEHM C[C@@H](NCc1ccc([O-])c(Br)c1)c1ccccc1F ZINC000057987596 184065002 /nfs/dbraw/zinc/06/50/02/184065002.db2.gz WKXOWFHPTOYDBF-SNVBAGLBSA-N -1 3 324.193 4.145 10 0 DIAEHM CSc1cccc(NCc2ccc([O-])c(Br)c2)c1 ZINC000057998007 184065922 /nfs/dbraw/zinc/06/59/22/184065922.db2.gz TUOZWRGWNMGPTR-UHFFFAOYSA-N -1 3 324.243 4.489 10 0 DIAEHM Cc1ccc(F)cc1NCc1ccc([O-])c(Br)c1 ZINC000062701134 184247424 /nfs/dbraw/zinc/24/74/24/184247424.db2.gz MECKAOVBXNQWGY-UHFFFAOYSA-N -1 3 310.166 4.214 10 0 DIAEHM Cc1ccc(NCc2ccc([O-])c(Br)c2)c(F)c1 ZINC000062701659 184248272 /nfs/dbraw/zinc/24/82/72/184248272.db2.gz UNBWZMMBBVABHO-UHFFFAOYSA-N -1 3 310.166 4.214 10 0 DIAEHM O=Cc1cccc(-c2ccc(OCc3ccccc3)cc2)c1[O-] ZINC000065342187 184325376 /nfs/dbraw/zinc/32/53/76/184325376.db2.gz FKSBGPVNZGUXLD-UHFFFAOYSA-N -1 3 304.345 4.451 10 0 DIAEHM O=Cc1cccc(-c2cccc(OCc3ccccc3)c2)c1[O-] ZINC000065342184 184325423 /nfs/dbraw/zinc/32/54/23/184325423.db2.gz LVGYLIMSYOTAIP-UHFFFAOYSA-N -1 3 304.345 4.451 10 0 DIAEHM [O-]c1ccc(-c2nc(COc3ccc4ccccc4c3)no2)cc1 ZINC000040542142 526338183 /nfs/dbraw/zinc/33/81/83/526338183.db2.gz CRGDTJLAKOHJKY-UHFFFAOYSA-N -1 3 318.332 4.174 10 0 DIAEHM