smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(CSc2nc3ccccc3[nH]2)c2cccnc12 ZINC000005635527 181266840 /nfs/dbraw/zinc/26/68/40/181266840.db2.gz VBTLWVIKPCKXKW-UHFFFAOYSA-N -1 3 307.378 4.109 40 0 DIABHM CC(C)[C@H]1CC[C@@H](C)C[C@H]1c1cc(=O)[n-]c(-c2ccncc2)n1 ZINC000091362134 193045986 /nfs/dbraw/zinc/04/59/86/193045986.db2.gz IYUDWOAVKPWHRJ-FVQBIDKESA-N -1 3 311.429 4.008 40 0 DIABHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(CC)cc2)cc1 ZINC000005598711 563330304 /nfs/dbraw/zinc/33/03/04/563330304.db2.gz RMHBJQPUGGHEMR-UHFFFAOYSA-N -1 3 317.454 4.392 40 0 DIABHM CCc1nc([N-]C(=O)c2cc(C3CCCCC3)no2)sc1C ZINC000012198572 563364009 /nfs/dbraw/zinc/36/40/09/563364009.db2.gz IDGMMLMIIPWKLW-UHFFFAOYSA-N -1 3 319.430 4.302 40 0 DIABHM CC(C)[C@H]1CC[C@@H](C)C[C@@H]1c1cc(=O)[n-]c(-c2ccncc2)n1 ZINC000100287947 563549009 /nfs/dbraw/zinc/54/90/09/563549009.db2.gz IYUDWOAVKPWHRJ-BMFZPTHFSA-N -1 3 311.429 4.420 40 0 DIABHM Cc1cccc(C(=O)Nc2cc(C)c([O-])c(Br)c2)c1 ZINC000216739085 563851462 /nfs/dbraw/zinc/85/14/62/563851462.db2.gz ZNCSOPDTIRAIHR-UHFFFAOYSA-N -1 3 320.186 4.024 40 0 DIABHM FC(F)c1nc(SCc2ccc(Cl)cc2Cl)n[n-]1 ZINC000216902314 1041804779 /nfs/dbraw/zinc/80/47/79/1041804779.db2.gz PUALHQUOOZOLJB-UHFFFAOYSA-N -1 3 310.156 4.341 40 0 DIABHM [O-]c1ccc(CSc2nc3ccccc3o2)c2cccnc12 ZINC000005949161 181299848 /nfs/dbraw/zinc/29/98/48/181299848.db2.gz PRKZHAXVRWAXAG-UHFFFAOYSA-N -1 3 308.362 4.374 40 0 DIABHM COc1ccc(-c2snc(C)c2-c2csc(C)n2)c([O-])c1 ZINC000016756740 182059915 /nfs/dbraw/zinc/05/99/15/182059915.db2.gz CHKVHVCWBZZHJF-UHFFFAOYSA-N -1 3 318.423 4.265 40 0 DIABHM c1ccc(-c2nc(SCc3cccc4ccccc43)n[n-]2)nc1 ZINC000071834810 563458565 /nfs/dbraw/zinc/45/85/65/563458565.db2.gz YNOIKJOFDNVRMV-UHFFFAOYSA-N -1 3 318.405 4.312 40 0 DIABHM Cc1ccc(NCc2n[n-]c(=S)n2-c2cc(C)ccc2C)cc1 ZINC000013534452 563464665 /nfs/dbraw/zinc/46/46/65/563464665.db2.gz BGEJUONUDKJBMP-UHFFFAOYSA-N -1 3 324.453 4.093 40 0 DIABHM CC(C)Sc1nnc([N-]C(=O)c2cc3ccccc3o2)s1 ZINC000222690317 563727198 /nfs/dbraw/zinc/72/71/98/563727198.db2.gz JQJMGSUWOVQGCX-UHFFFAOYSA-N -1 3 319.411 4.037 40 0 DIABHM CC(C)(C)c1ccc(OC([O-])=NC(=S)c2ccccc2)cc1 ZINC000107549633 563923438 /nfs/dbraw/zinc/92/34/38/563923438.db2.gz SCAHFBWMGCPKGK-UHFFFAOYSA-N -1 3 313.422 4.448 40 0 DIABHM CC(C)(C)c1ccc(OC(=O)[N-]C(=S)c2ccccc2)cc1 ZINC000107549633 563923439 /nfs/dbraw/zinc/92/34/39/563923439.db2.gz SCAHFBWMGCPKGK-UHFFFAOYSA-N -1 3 313.422 4.448 40 0 DIABHM O=c1cc(-c2ccc([O-])cc2)oc2c(Cl)cc(Cl)cc12 ZINC000002573873 563939309 /nfs/dbraw/zinc/93/93/09/563939309.db2.gz YAEKDRXDCYQICL-UHFFFAOYSA-N -1 3 307.132 4.472 40 0 DIABHM N=C1N=C(N2CCCC2)S/C1=C/c1ccc2ccccc2c1[O-] ZINC000016526019 182048512 /nfs/dbraw/zinc/04/85/12/182048512.db2.gz GGJKRVXKBAUGHR-MAUHWUFLSA-N -1 3 323.421 4.062 40 0 DIABHM [O-]C(=NOCc1ccccc1)Nc1ccc(Cl)cc1Cl ZINC000006927445 563335215 /nfs/dbraw/zinc/33/52/15/563335215.db2.gz XAQOFCKQQBNZRO-UHFFFAOYSA-N -1 3 311.168 4.247 40 0 DIABHM O=C([N-]OCc1ccccc1)Nc1ccc(Cl)cc1Cl ZINC000006927445 563335218 /nfs/dbraw/zinc/33/52/18/563335218.db2.gz XAQOFCKQQBNZRO-UHFFFAOYSA-N -1 3 311.168 4.247 40 0 DIABHM CCSc1ccccc1[N-]S(=O)(=O)Cc1cccc(C)c1 ZINC000030856469 563439317 /nfs/dbraw/zinc/43/93/17/563439317.db2.gz FAVVOJOBQFRNNP-UHFFFAOYSA-N -1 3 321.467 4.049 40 0 DIABHM CCSc1ccccc1[N-]S(=O)(=O)Cc1ccc(C)cc1 ZINC000022510646 182324287 /nfs/dbraw/zinc/32/42/87/182324287.db2.gz RRDDXSLLDORBFU-UHFFFAOYSA-N -1 3 321.467 4.049 40 0 DIABHM Nc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)c([O-])c1 ZINC000057352772 184034798 /nfs/dbraw/zinc/03/47/98/184034798.db2.gz NBUXRTONJMKSAQ-UHFFFAOYSA-N -1 3 316.360 4.373 40 0 DIABHM CC(C)(C)OC(=O)Nc1ccc(-c2ccc([O-])c(C=O)c2)cc1 ZINC000065342215 184325501 /nfs/dbraw/zinc/32/55/01/184325501.db2.gz WCPVPQZZLSRPKN-UHFFFAOYSA-N -1 3 313.353 4.219 40 0 DIABHM Cc1ccc(Cl)cc1-c1ccc(C=C2SC(=O)[N-]C2=O)o1 ZINC000033908961 333420560 /nfs/dbraw/zinc/42/05/60/333420560.db2.gz AXSPWNBGFMBUBC-QPEQYQDCSA-N -1 3 319.769 4.232 40 0 DIABHM CCCCN(CCCC)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225978076 563767851 /nfs/dbraw/zinc/76/78/51/563767851.db2.gz UZGYUDYIIGRNBQ-UHFFFAOYSA-N -1 3 307.825 4.259 40 0 DIABHM Cc1ccc(S(=O)(=O)[N-]c2c(C)cc(Cl)cc2C)cc1 ZINC000006923563 563335078 /nfs/dbraw/zinc/33/50/78/563335078.db2.gz NKQQEEVPWZWKSN-UHFFFAOYSA-N -1 3 309.818 4.066 40 0 DIABHM Cc1ccc(SCC(=O)Nc2ccc(Cl)cc2[O-])cc1 ZINC000409411752 563627710 /nfs/dbraw/zinc/62/77/10/563627710.db2.gz KXIVCDKOUVIKQD-UHFFFAOYSA-N -1 3 307.802 4.085 40 0 DIABHM Cc1ccccc1C(=O)Nc1cc(C)c([O-])c(Br)c1 ZINC000216739018 563851525 /nfs/dbraw/zinc/85/15/25/563851525.db2.gz BURNLTAVIZMHAP-UHFFFAOYSA-N -1 3 320.186 4.024 40 0 DIABHM CCC(=O)c1cc2c(cc1[O-])C[C@H](C(=O)CC)c1ccccc1-2 ZINC000005700865 181274365 /nfs/dbraw/zinc/27/43/65/181274365.db2.gz HMSDUFLOXJCEDI-INIZCTEOSA-N -1 3 308.377 4.271 40 0 DIABHM COc1cc(CNc2cccc(C)c2)cc(Br)c1[O-] ZINC000019877052 182160059 /nfs/dbraw/zinc/16/00/59/182160059.db2.gz HBMVITZCLXKLIZ-UHFFFAOYSA-N -1 3 322.202 4.084 40 0 DIABHM [O-]C(=NOCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 ZINC000006927444 563335380 /nfs/dbraw/zinc/33/53/80/563335380.db2.gz WETHRCIREBKYGR-UHFFFAOYSA-N -1 3 311.168 4.247 40 0 DIABHM O=C([N-]OCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 ZINC000006927444 563335382 /nfs/dbraw/zinc/33/53/82/563335382.db2.gz WETHRCIREBKYGR-UHFFFAOYSA-N -1 3 311.168 4.247 40 0 DIABHM CCOc1ccc(NCc2cc(Cl)c([O-])c(OCC)c2)cc1 ZINC000076275233 563459696 /nfs/dbraw/zinc/45/96/96/563459696.db2.gz ZBXRZKHMGDQUIU-UHFFFAOYSA-N -1 3 321.804 4.455 40 0 DIABHM Cc1ccc(OCc2ccc(C(=O)Nc3ccccc3[O-])o2)cc1 ZINC000030891408 563767967 /nfs/dbraw/zinc/76/79/67/563767967.db2.gz NGASSZQBPZMPMD-UHFFFAOYSA-N -1 3 323.348 4.125 40 0 DIABHM CC(C)CN([O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095627589 563923351 /nfs/dbraw/zinc/92/33/51/563923351.db2.gz ZDUUNKVVLDCTTC-UHFFFAOYSA-N -1 3 311.381 4.283 40 0 DIABHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1C(C)C ZINC000096659302 185384980 /nfs/dbraw/zinc/38/49/80/185384980.db2.gz NZXSITBKJWWDNE-UHFFFAOYSA-N -1 3 307.390 4.058 40 0 DIABHM COc1ccccc1C(=O)Nc1cc(-c2ccccc2)ccc1[O-] ZINC000005721186 181276524 /nfs/dbraw/zinc/27/65/24/181276524.db2.gz SETIQKOAULYKCI-UHFFFAOYSA-N -1 3 319.360 4.320 40 0 DIABHM Cc1ccc(NCc2ccc([O-])c(Br)c2)c(C)c1 ZINC000057997922 184065952 /nfs/dbraw/zinc/06/59/52/184065952.db2.gz OOQCHEQWJLCPTJ-UHFFFAOYSA-N -1 3 306.203 4.384 40 0 DIABHM Cc1cccc(NCc2ccc([O-])c(Br)c2)c1C ZINC000057997921 184065984 /nfs/dbraw/zinc/06/59/84/184065984.db2.gz DEPNLAPAFDAFNP-UHFFFAOYSA-N -1 3 306.203 4.384 40 0 DIABHM [O-]c1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000001608438 563287656 /nfs/dbraw/zinc/28/76/56/563287656.db2.gz VNEXGCMIYLXLER-UHFFFAOYSA-N -1 3 307.136 4.416 40 0 DIABHM CCn1c(-c2ccc(C)cc2)csc1=Nc1ccc([O-])cc1 ZINC000254793913 563480197 /nfs/dbraw/zinc/48/01/97/563480197.db2.gz ZHSLPLLHBMGXFG-UHFFFAOYSA-N -1 3 310.422 4.483 40 0 DIABHM CCOc1ccc2nc(C)cc(Nc3ccccc3C(=O)[O-])c2c1 ZINC000078401717 563513287 /nfs/dbraw/zinc/51/32/87/563513287.db2.gz VBXJGGUEHRNYQJ-UHFFFAOYSA-N -1 3 322.364 4.384 40 0 DIABHM CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1c1cc(=O)[n-]c(-c2ccncc2)n1 ZINC000100287946 563549014 /nfs/dbraw/zinc/54/90/14/563549014.db2.gz IYUDWOAVKPWHRJ-KBMXLJTQSA-N -1 3 311.429 4.420 40 0 DIABHM [O-]c1ccccc1-c1nnc(SCc2ccccc2Cl)o1 ZINC000000411603 563608372 /nfs/dbraw/zinc/60/83/72/563608372.db2.gz XXCBTIPUMUXZSV-UHFFFAOYSA-N -1 3 318.785 4.388 40 0 DIABHM FC(F)c1nc(SCc2ccc(Cl)c(Cl)c2)n[n-]1 ZINC000216902528 1036930744 /nfs/dbraw/zinc/93/07/44/1036930744.db2.gz IRNYSDBCXUOEQQ-UHFFFAOYSA-N -1 3 310.156 4.341 40 0 DIABHM CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc(F)c(C)c1 ZINC000096659352 185385009 /nfs/dbraw/zinc/38/50/09/185385009.db2.gz SBESXIAEBNDWQI-UHFFFAOYSA-N -1 3 321.417 4.060 40 0 DIABHM Cc1cccc(C(C)C)c1NC(=O)c1c[n-]c2ccccc2c1=O ZINC000022233989 182314222 /nfs/dbraw/zinc/31/42/22/182314222.db2.gz NBOBSVDJUABLMO-UHFFFAOYSA-N -1 3 320.392 4.212 40 0 DIABHM Cc1cccc(C(C)C)c1NC(=O)c1cnc2ccccc2c1[O-] ZINC000022233989 182314224 /nfs/dbraw/zinc/31/42/24/182314224.db2.gz NBOBSVDJUABLMO-UHFFFAOYSA-N -1 3 320.392 4.212 40 0 DIABHM O=C([O-])c1oc2ccc(Cl)cc2c1OCc1ccccc1 ZINC000096510839 563485964 /nfs/dbraw/zinc/48/59/64/563485964.db2.gz PIHCHNJMBMYUGL-UHFFFAOYSA-N -1 3 302.713 4.363 40 0 DIABHM FC(F)c1nnc(SCc2c(Cl)cccc2Cl)[n-]1 ZINC000216927114 563712288 /nfs/dbraw/zinc/71/22/88/563712288.db2.gz MBFCTDXJKFWDBY-UHFFFAOYSA-N -1 3 310.156 4.341 40 0 DIABHM FC(F)c1n[n-]c(SCc2c(Cl)cccc2Cl)n1 ZINC000216927114 563712290 /nfs/dbraw/zinc/71/22/90/563712290.db2.gz MBFCTDXJKFWDBY-UHFFFAOYSA-N -1 3 310.156 4.341 40 0 DIABHM FC(F)c1nc(SCc2c(Cl)cccc2Cl)n[n-]1 ZINC000216927114 563712291 /nfs/dbraw/zinc/71/22/91/563712291.db2.gz MBFCTDXJKFWDBY-UHFFFAOYSA-N -1 3 310.156 4.341 40 0 DIABHM O=c1[n-]c(-c2sc3ccccc3c2Cl)nc2ccccc21 ZINC000000793346 563745592 /nfs/dbraw/zinc/74/55/92/563745592.db2.gz NEOWIAFKYRGSGX-UHFFFAOYSA-N -1 3 312.781 4.458 40 0 DIABHM O=C(CSc1cccc2ccccc21)Nc1ccccc1[O-] ZINC000033446923 563922905 /nfs/dbraw/zinc/92/29/05/563922905.db2.gz WGJTVBWWOWKJBC-UHFFFAOYSA-N -1 3 309.390 4.276 40 0 DIABHM O=Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1[O-] ZINC000016947326 182065193 /nfs/dbraw/zinc/06/51/93/182065193.db2.gz ZAIADQJOXYMLQM-UHFFFAOYSA-N -1 3 304.345 4.451 40 0 DIABHM O=c1oc(-c2cccc(Cl)c2)nc([O-])c1C1CCCCC1 ZINC000019596966 182132697 /nfs/dbraw/zinc/13/26/97/182132697.db2.gz JNEIZALGEWCPSV-UHFFFAOYSA-N -1 3 305.761 4.109 40 0 DIABHM CCCSc1nnc([N-]C(=O)c2cc3ccccc3o2)s1 ZINC000040977844 183154487 /nfs/dbraw/zinc/15/44/87/183154487.db2.gz OICGJSSNPJOPHS-UHFFFAOYSA-N -1 3 319.411 4.039 40 0 DIABHM O=Cc1cc(-c2ccccc2OCc2ccccc2)ccc1[O-] ZINC000065342175 184325545 /nfs/dbraw/zinc/32/55/45/184325545.db2.gz VHCYCNKIQAAUQI-UHFFFAOYSA-N -1 3 304.345 4.451 40 0 DIABHM O=C1Nc2ccccc2S/C1=C\c1cc(Cl)ccc1[O-] ZINC000409114045 257222413 /nfs/dbraw/zinc/22/24/13/257222413.db2.gz ICYXFIXNBHBWDK-ZSOIEALJSA-N -1 3 303.770 4.131 40 0 DIABHM [O-]c1coc2cc(OCc3ccc(Cl)c(Cl)c3)ccc12 ZINC000040217197 331614183 /nfs/dbraw/zinc/61/41/83/331614183.db2.gz BMMUTXWAPCVKBF-UHFFFAOYSA-N -1 3 309.148 4.148 40 0 DIABHM CCOc1cc(CNc2ccc(OC)cc2)cc(Cl)c1[O-] ZINC000076275229 563459201 /nfs/dbraw/zinc/45/92/01/563459201.db2.gz SNUMGYYOBHMBCX-UHFFFAOYSA-N -1 3 307.777 4.065 40 0 DIABHM O=C(c1coc2ccc([O-])cc12)c1cccc(Br)c1 ZINC000000036626 563498307 /nfs/dbraw/zinc/49/83/07/563498307.db2.gz MNKNQIHSYWEFDX-UHFFFAOYSA-N -1 3 317.138 4.132 40 0 DIABHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2C)c(C)c1 ZINC000003100369 563635937 /nfs/dbraw/zinc/63/59/37/563635937.db2.gz QQBPKSUFKZZULQ-UHFFFAOYSA-N -1 3 323.845 4.374 40 0 DIABHM Cc1cc([O-])c(Br)c(C)c1NC(=O)c1ccccc1 ZINC000016779971 182060953 /nfs/dbraw/zinc/06/09/53/182060953.db2.gz WOFAEJDSKCTKNW-UHFFFAOYSA-N -1 3 320.186 4.024 40 0 DIABHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc2ccccc2c1 ZINC000041091202 183163883 /nfs/dbraw/zinc/16/38/83/183163883.db2.gz HPVUUWDDSSXGDR-UHFFFAOYSA-N -1 3 315.369 4.088 40 0 DIABHM [O-]c1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000013547465 563383447 /nfs/dbraw/zinc/38/34/47/563383447.db2.gz CVDMUBOIXMHATK-UHFFFAOYSA-N -1 3 311.450 4.022 40 0 DIABHM COc1cc(CNc2ccc(F)c(Cl)c2)cc(Cl)c1[O-] ZINC000076273833 563459688 /nfs/dbraw/zinc/45/96/88/563459688.db2.gz AVOLFDSMTAUQBZ-UHFFFAOYSA-N -1 3 316.159 4.459 40 0 DIABHM S=c1[n-]c(-c2ccccc2)nc2ccc(Br)cc21 ZINC000013686518 563468889 /nfs/dbraw/zinc/46/88/89/563468889.db2.gz MPQVNCZRQOTUDJ-UHFFFAOYSA-N -1 3 317.211 4.348 40 0 DIABHM Cc1cc(S(=O)(=O)[N-]c2c(C)cccc2C(C)C)ccc1F ZINC000096659371 185385063 /nfs/dbraw/zinc/38/50/63/185385063.db2.gz OKVWSMRPJMEDFN-UHFFFAOYSA-N -1 3 321.417 4.367 40 0 DIABHM Fc1cc(Br)ccc1[N-]c1nc2ccccc2o1 ZINC000144927243 186035987 /nfs/dbraw/zinc/03/59/87/186035987.db2.gz REXIBBCNTJCOST-UHFFFAOYSA-N -1 3 307.122 4.473 40 0 DIABHM O=C(C(=S)[N-]c1ccc(Br)cc1)c1ccccc1 ZINC000003851153 181050311 /nfs/dbraw/zinc/05/03/11/181050311.db2.gz UQNPYYCCBHCICM-UHFFFAOYSA-N -1 3 320.211 4.071 40 0 DIABHM Cc1ccsc1-c1n([O-])c2c([n+]1[O-])-c1cccc3cccc-2c13 ZINC000006223549 181321084 /nfs/dbraw/zinc/32/10/84/181321084.db2.gz YFMPRSGIUJQIGG-UHFFFAOYSA-N -1 3 320.373 4.196 40 0 DIABHM [O-]c1ccc(CSc2nncc3ccccc32)c2cccnc12 ZINC000016545125 182049351 /nfs/dbraw/zinc/04/93/51/182049351.db2.gz IBIUYHUNPKNNAD-UHFFFAOYSA-N -1 3 319.389 4.176 40 0 DIABHM O=C([N-]c1nnc(C2CCCCC2)s1)c1cc(F)ccc1F ZINC000016722480 182058630 /nfs/dbraw/zinc/05/86/30/182058630.db2.gz UKNLSDFQXKBRDR-UHFFFAOYSA-N -1 3 323.368 4.116 40 0 DIABHM O=c1nc(-c2ccco2)[n-]c2sc3c(c21)CCCCCC3 ZINC000408986455 257224674 /nfs/dbraw/zinc/22/46/74/257224674.db2.gz CLPMPRATECPHKX-UHFFFAOYSA-N -1 3 300.383 4.316 40 0 DIABHM CC(=O)C(=S)[N-]c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000068572173 563495070 /nfs/dbraw/zinc/49/50/70/563495070.db2.gz VISCHJKVROBHSE-UHFFFAOYSA-N -1 3 305.786 4.461 40 0 DIABHM CC(C)=CCc1c2c(c([O-])c3c(=O)ccoc13)C=CC(C)(C)O2 ZINC000015203288 563467754 /nfs/dbraw/zinc/46/77/54/563467754.db2.gz NYFIMGDPCRCSAF-UHFFFAOYSA-N -1 3 312.365 4.192 40 0 biogenic,in-vitro DIABHM CC(C)=CCc1c2c(c(=O)c3c([O-])ccoc1-3)C=CC(C)(C)O2 ZINC000015203288 563467756 /nfs/dbraw/zinc/46/77/56/563467756.db2.gz NYFIMGDPCRCSAF-UHFFFAOYSA-N -1 3 312.365 4.192 40 0 biogenic,in-vitro DIABHM Cc1ccc(C(=O)Nc2cc(C)c([O-])c(Br)c2)cc1 ZINC000216739153 563851471 /nfs/dbraw/zinc/85/14/71/563851471.db2.gz MHLWADXUSIDHNG-UHFFFAOYSA-N -1 3 320.186 4.024 40 0 DIABHM O=c1cc(-c2ccc(-c3ccc(F)c(Cl)c3)o2)[nH]c(=S)[n-]1 ZINC000008782846 563927536 /nfs/dbraw/zinc/92/75/36/563927536.db2.gz PEIAVDPPKPMJNV-UHFFFAOYSA-N -1 3 322.748 4.152 40 0 DIABHM Cc1cc(NC(=O)c2ccccc2)c(C)c(Br)c1[O-] ZINC000016807758 182061241 /nfs/dbraw/zinc/06/12/41/182061241.db2.gz SBYLPWTZPBIFAY-UHFFFAOYSA-N -1 3 320.186 4.024 40 0 DIABHM Cc1ccc(NCc2ccc([O-])c(Br)c2)cc1C ZINC000057997998 184066077 /nfs/dbraw/zinc/06/60/77/184066077.db2.gz RAVGHERVDHXUFA-UHFFFAOYSA-N -1 3 306.203 4.384 40 0 DIABHM CCc1ccc(NCc2ccc([O-])c(Br)c2)cc1 ZINC000057998042 184066261 /nfs/dbraw/zinc/06/62/61/184066261.db2.gz XBFGOEULORMNQC-UHFFFAOYSA-N -1 3 306.203 4.329 40 0 DIABHM CCCCc1ccc(NC(=O)c2c[n-]c3ccccc3c2=O)cc1 ZINC000032649385 563614941 /nfs/dbraw/zinc/61/49/41/563614941.db2.gz DFAPALNENXDSSX-UHFFFAOYSA-N -1 3 320.392 4.123 40 0 DIABHM CCCCc1ccc(NC(=O)c2cnc3ccccc3c2[O-])cc1 ZINC000032649385 563614943 /nfs/dbraw/zinc/61/49/43/563614943.db2.gz DFAPALNENXDSSX-UHFFFAOYSA-N -1 3 320.392 4.123 40 0 DIABHM FC(F)(F)c1nnc(SCc2cccc3ccccc32)[n-]1 ZINC000078406823 563884421 /nfs/dbraw/zinc/88/44/21/563884421.db2.gz VSRKRZPRMXMSSZ-UHFFFAOYSA-N -1 3 309.316 4.269 40 0 DIABHM FC(F)(F)c1n[n-]c(SCc2cccc3ccccc32)n1 ZINC000078406823 563884423 /nfs/dbraw/zinc/88/44/23/563884423.db2.gz VSRKRZPRMXMSSZ-UHFFFAOYSA-N -1 3 309.316 4.269 40 0 DIABHM FC(F)(F)c1nc(SCc2cccc3ccccc32)n[n-]1 ZINC000078406823 563884424 /nfs/dbraw/zinc/88/44/24/563884424.db2.gz VSRKRZPRMXMSSZ-UHFFFAOYSA-N -1 3 309.316 4.269 40 0 DIABHM CC(C)(C)OC(=O)Nc1ccccc1-c1ccc([O-])c(C=O)c1 ZINC000096312793 563891690 /nfs/dbraw/zinc/89/16/90/563891690.db2.gz VGFFPTSTAQQDON-UHFFFAOYSA-N -1 3 313.353 4.219 40 0 DIABHM CCOc1cc(CNc2ccccc2)cc(Br)c1[O-] ZINC000076276212 191610050 /nfs/dbraw/zinc/61/00/50/191610050.db2.gz NPJIIJKKQPETNP-UHFFFAOYSA-N -1 3 322.202 4.166 40 0 DIABHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(F)c(C)c2)cc1 ZINC000041091272 183164041 /nfs/dbraw/zinc/16/40/41/183164041.db2.gz DIWSZXKKHAYBRF-UHFFFAOYSA-N -1 3 321.417 4.278 40 0 DIABHM Nc1ccc([O-])c(-c2nc3cccc(Cc4ccccc4)c3o2)c1 ZINC000057352770 184034803 /nfs/dbraw/zinc/03/48/03/184034803.db2.gz WLBBRDIPMKSFFQ-UHFFFAOYSA-N -1 3 316.360 4.373 40 0 DIABHM CCOc1ccc(NCc2ccc([O-])c(Br)c2)cc1 ZINC000058402227 184113116 /nfs/dbraw/zinc/11/31/16/184113116.db2.gz YNOCNKJOPKKYFV-UHFFFAOYSA-N -1 3 322.202 4.166 40 0 DIABHM CCC(=O)c1cc2c(cc1[O-])C[C@@H](C(=O)CC)c1ccccc1-2 ZINC000001595039 563286742 /nfs/dbraw/zinc/28/67/42/563286742.db2.gz HMSDUFLOXJCEDI-MRXNPFEDSA-N -1 3 308.377 4.271 40 0 DIABHM CCc1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1 ZINC000014255678 563399827 /nfs/dbraw/zinc/39/98/27/563399827.db2.gz RAGPYGVNXVHXLL-UHFFFAOYSA-N -1 3 303.427 4.173 40 0 DIABHM CCOc1ccc(NCc2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000076273819 563459543 /nfs/dbraw/zinc/45/95/43/563459543.db2.gz YOGHZQMWJLFJIB-UHFFFAOYSA-N -1 3 307.777 4.065 40 0 DIABHM CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000096659357 185385134 /nfs/dbraw/zinc/38/51/34/185385134.db2.gz CCNNZSRAKIHRES-UHFFFAOYSA-N -1 3 321.417 4.060 40 0 DIABHM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1c1cc(=O)[n-]c(-c2ccncc2)n1 ZINC000091362138 193045782 /nfs/dbraw/zinc/04/57/82/193045782.db2.gz IYUDWOAVKPWHRJ-VNQPRFMTSA-N -1 3 311.429 4.008 40 0 DIABHM S=c1[n-]cnc2c1c(-c1ccccc1)cn2-c1ccccc1 ZINC000016776706 182060264 /nfs/dbraw/zinc/06/02/64/182060264.db2.gz NUEAWAXMOGOKPQ-UHFFFAOYSA-N -1 3 303.390 4.376 40 0 DIABHM CCOC(=O)c1c(O)cc([O-])cc1/C=C/c1ccc(Cl)s1 ZINC000035973566 182790565 /nfs/dbraw/zinc/79/05/65/182790565.db2.gz DVJPVEGJUWAYKI-ONEGZZNKSA-N -1 3 324.785 4.160 40 0 DIABHM O=c1nc(-c2ccccc2[O-])[nH]c2sc3c(c21)CCCCC3 ZINC000408994396 257224987 /nfs/dbraw/zinc/22/49/87/257224987.db2.gz ZLEQYQVRRMMDBK-UHFFFAOYSA-N -1 3 312.394 4.038 40 0 DIABHM Cc1ccc(NCc2n[n-]c(=S)n2-c2cccc(C)c2C)cc1 ZINC000013534432 563464753 /nfs/dbraw/zinc/46/47/53/563464753.db2.gz ZNRYNMIDLGONKG-UHFFFAOYSA-N -1 3 324.453 4.093 40 0 DIABHM O=C([N-]c1cc(Cl)ccc1Oc1ccccc1)c1cnco1 ZINC000224062047 563738940 /nfs/dbraw/zinc/73/89/40/563738940.db2.gz OHTQTGKQUZFCED-UHFFFAOYSA-N -1 3 314.728 4.373 40 0 DIABHM Cc1cc(S(=O)(=O)[N-]c2ccc(C(C)C)cc2)ccc1F ZINC000096659314 185385023 /nfs/dbraw/zinc/38/50/23/185385023.db2.gz ZOIKCZJUYXDOQI-UHFFFAOYSA-N -1 3 307.390 4.058 40 0 DIABHM COc1cc(CNc2ccccc2C)cc(Br)c1[O-] ZINC000019964924 182170883 /nfs/dbraw/zinc/17/08/83/182170883.db2.gz QBHZCPGCXMMTEB-UHFFFAOYSA-N -1 3 322.202 4.084 40 0 DIABHM CCCC(=O)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000020158370 182193104 /nfs/dbraw/zinc/19/31/04/182193104.db2.gz LOSVKIYDWRFAOY-UHFFFAOYSA-N -1 3 312.394 4.408 40 0 DIABHM CCc1ccccc1NCc1ccc([O-])c(Br)c1 ZINC000059693321 184140046 /nfs/dbraw/zinc/14/00/46/184140046.db2.gz SFFBHQSEAAUULJ-UHFFFAOYSA-N -1 3 306.203 4.329 40 0 DIABHM Cc1ccc(C)c(NCc2ccc([O-])c(Br)c2)c1 ZINC000062701193 184247449 /nfs/dbraw/zinc/24/74/49/184247449.db2.gz RJVLYJRCDMEVRG-UHFFFAOYSA-N -1 3 306.203 4.384 40 0 DIABHM O=c1c2cccc(Br)c2[nH]c([O-])c1-c1ccccc1 ZINC000685937066 563927079 /nfs/dbraw/zinc/92/70/79/563927079.db2.gz ILVCXTGXGHJLLR-UHFFFAOYSA-N -1 3 316.154 4.076 40 0 DIABHM O=c1[nH]c2c(Br)cccc2c([O-])c1-c1ccccc1 ZINC000685937066 563927080 /nfs/dbraw/zinc/92/70/80/563927080.db2.gz ILVCXTGXGHJLLR-UHFFFAOYSA-N -1 3 316.154 4.076 40 0 DIABHM [O-]C(=CC1(Cl)C(F)(F)C(F)(F)C1(F)F)c1ccccc1 ZINC000001627476 563288822 /nfs/dbraw/zinc/28/88/22/563288822.db2.gz ZRAZGMYSXMCYAL-UHFFFAOYSA-N -1 3 316.628 4.157 40 0 DIABHM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C ZINC000007053173 563335768 /nfs/dbraw/zinc/33/57/68/563335768.db2.gz RYFPVZNMVARRBA-UHFFFAOYSA-N -1 3 303.427 4.228 40 0 DIABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000014255409 563399834 /nfs/dbraw/zinc/39/98/34/563399834.db2.gz LTWZHRLARXHIKE-UHFFFAOYSA-N -1 3 303.427 4.228 40 0 DIABHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)c2ccccc12 ZINC000011691684 563587077 /nfs/dbraw/zinc/58/70/77/563587077.db2.gz ZHOXBYFJEJPARK-UHFFFAOYSA-N -1 3 315.369 4.088 40 0 DIABHM [O-]c1ccc(-c2nnc(SCc3ccccc3Cl)o2)cc1 ZINC000000411384 563879054 /nfs/dbraw/zinc/87/90/54/563879054.db2.gz SYQIFIKRAUODHN-UHFFFAOYSA-N -1 3 318.785 4.388 40 0 DIABHM COc1cc(CNc2ccc(C)cc2)cc(Br)c1[O-] ZINC000019964371 182171061 /nfs/dbraw/zinc/17/10/61/182171061.db2.gz KHGPAHIIGVXLBQ-UHFFFAOYSA-N -1 3 322.202 4.084 40 0 DIABHM CCSc1ccccc1[N-]S(=O)(=O)Cc1ccccc1C ZINC000020042506 182182885 /nfs/dbraw/zinc/18/28/85/182182885.db2.gz LSLRXYOKAUOPFP-UHFFFAOYSA-N -1 3 321.467 4.049 40 0 DIABHM COc1cccc2cc(C(=O)Nc3cc(Cl)ccc3[O-])oc21 ZINC000107348831 563639645 /nfs/dbraw/zinc/63/96/45/563639645.db2.gz HOECUNBPCWKTLE-UHFFFAOYSA-N -1 3 317.728 4.053 40 0 DIABHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(C(C)C)cc1 ZINC000096659316 185384930 /nfs/dbraw/zinc/38/49/30/185384930.db2.gz NRZYNKAZVMKBGC-UHFFFAOYSA-N -1 3 307.390 4.058 40 0 DIABHM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000096659375 185384944 /nfs/dbraw/zinc/38/49/44/185384944.db2.gz UZTKILDEDUUYGE-UHFFFAOYSA-N -1 3 321.417 4.367 40 0 DIABHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1 ZINC000041091184 183163887 /nfs/dbraw/zinc/16/38/87/183163887.db2.gz ORLAFEHAPWMEPQ-UHFFFAOYSA-N -1 3 321.417 4.278 40 0 DIABHM O=Cc1cc(-c2cccc(OCc3ccccc3)c2)ccc1[O-] ZINC000065342181 184325541 /nfs/dbraw/zinc/32/55/41/184325541.db2.gz ZMVJTZUNBZDAKZ-UHFFFAOYSA-N -1 3 304.345 4.451 40 0 DIABHM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000014255527 563399691 /nfs/dbraw/zinc/39/96/91/563399691.db2.gz QYSJESVZMDRBRW-UHFFFAOYSA-N -1 3 317.454 4.482 40 0 DIABHM