smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]([C@@H](O)c1ccccc1)C([O-])(C(F)(F)F)C(F)(F)F ZINC000001639152 431233109 /nfs/dbraw/zinc/23/31/09/431233109.db2.gz USWUWAGJWLNXBZ-IONNQARKSA-N -1 1 302.214 3.212 40 0 DGABMM CCCc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1)OCO2 ZINC000001670451 431237090 /nfs/dbraw/zinc/23/70/90/431237090.db2.gz KUDPZBCKGHDRPZ-UHFFFAOYSA-N -1 1 319.382 3.169 40 0 DGABMM Cc1cc(=O)[n-]c(SCCOc2ccc(Cl)c(C)c2)n1 ZINC000004625631 431301319 /nfs/dbraw/zinc/30/13/19/431301319.db2.gz BLVAXPJAKFEMOR-UHFFFAOYSA-N -1 1 310.806 3.211 40 0 DGABMM CCCc1n[n-]c(=S)n1NCc1cc(Cl)ccc1OC ZINC000007601435 431355695 /nfs/dbraw/zinc/35/56/95/431355695.db2.gz WMGRCOXWGYRGSU-UHFFFAOYSA-N -1 1 312.826 3.299 40 0 DGABMM Cc1ccc(NCc2n[n-]c(=S)n2C[C@H]2CCCO2)c(C)c1 ZINC000013534191 431557244 /nfs/dbraw/zinc/55/72/44/431557244.db2.gz QBXIZUQROUHVAV-CYBMUJFWSA-N -1 1 318.446 3.349 40 0 DGABMM COc1ccccc1[N-]S(=O)(=O)Cc1ccc(Cl)cc1 ZINC000014291452 431586990 /nfs/dbraw/zinc/58/69/90/431586990.db2.gz DLJODSDNXDYQTP-UHFFFAOYSA-N -1 1 311.790 3.291 40 0 DGABMM Cc1nnc(SC(=Cc2ccc(C(C)C)cc2)C(=O)[O-])[nH]1 ZINC000409189101 434597308 /nfs/dbraw/zinc/59/73/08/434597308.db2.gz IOBPRAVZPUBHPW-JYRVWZFOSA-N -1 1 303.387 3.454 40 0 DGABMM Cc1nc(SC(=Cc2ccc(C(C)C)cc2)C(=O)[O-])n[nH]1 ZINC000409189101 434597317 /nfs/dbraw/zinc/59/73/17/434597317.db2.gz IOBPRAVZPUBHPW-JYRVWZFOSA-N -1 1 303.387 3.454 40 0 DGABMM O=C(c1ccccc1Cl)n1c([O-])c2ccccc2nc1=S ZINC000103650432 432012142 /nfs/dbraw/zinc/01/21/42/432012142.db2.gz PIZWKQZQWLGOGZ-UHFFFAOYSA-N -1 1 316.769 3.027 40 0 DGABMM O=C(c1ccccc1Cl)n1c([S-])nc2ccccc2c1=O ZINC000103650432 432012143 /nfs/dbraw/zinc/01/21/43/432012143.db2.gz PIZWKQZQWLGOGZ-UHFFFAOYSA-N -1 1 316.769 3.027 40 0 DGABMM Cc1cc(Br)c([O-])c(I)c1 ZINC000166993010 432064042 /nfs/dbraw/zinc/06/40/42/432064042.db2.gz BYJLUNUNBXTNOI-UHFFFAOYSA-N -1 1 312.932 3.068 40 0 DGABMM O=C(Cc1cccc(Br)c1)c1ccc([O-])cc1O ZINC000045919196 257128790 /nfs/dbraw/zinc/12/87/90/257128790.db2.gz VOVONONLDOQIBK-UHFFFAOYSA-N -1 1 307.143 3.286 40 0 DGABMM Cc1n[nH]c(SC(=Cc2c(C)[nH]c3ccccc32)C(=O)[O-])n1 ZINC000008275955 400121723 /nfs/dbraw/zinc/12/17/23/400121723.db2.gz BOTKUKDGOCKBMH-QPEQYQDCSA-N -1 1 314.370 3.121 40 0 DGABMM Cc1nc(SC(=Cc2c(C)[nH]c3ccccc32)C(=O)[O-])n[nH]1 ZINC000008275955 400121732 /nfs/dbraw/zinc/12/17/32/400121732.db2.gz BOTKUKDGOCKBMH-QPEQYQDCSA-N -1 1 314.370 3.121 40 0 DGABMM CCc1ccccc1NC(=O)c1cc2ccc([O-])cc2oc1=O ZINC000000113840 431128088 /nfs/dbraw/zinc/12/80/88/431128088.db2.gz HGJSAABLHSUSSS-UHFFFAOYSA-N -1 1 309.321 3.313 40 0 DGABMM C[C@@H]([C@H](O)c1ccccc1)C([O-])(C(F)(F)F)C(F)(F)F ZINC000001639150 431232600 /nfs/dbraw/zinc/23/26/00/431232600.db2.gz USWUWAGJWLNXBZ-CBAPKCEASA-N -1 1 302.214 3.212 40 0 DGABMM COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2C)ccc1F ZINC000007360719 431343336 /nfs/dbraw/zinc/34/33/36/431343336.db2.gz CDYNCPLYDLDSBB-UHFFFAOYSA-N -1 1 309.362 3.252 40 0 DGABMM S=c1[n-]nc(-c2ccncc2)n1NCc1ccc(Cl)cc1 ZINC000007601775 431357218 /nfs/dbraw/zinc/35/72/18/431357218.db2.gz QWYHHMCXQCMIDD-UHFFFAOYSA-N -1 1 317.805 3.400 40 0 DGABMM COc1ccccc1-c1n[n-]c(=S)n1NCc1cccs1 ZINC000008496669 431400007 /nfs/dbraw/zinc/40/00/07/431400007.db2.gz WSQMJAYFYFQFIM-UHFFFAOYSA-N -1 1 318.427 3.421 40 0 DGABMM COc1cc(NC(=O)c2ccccc2[O-])c(OC)cc1Cl ZINC000021513485 431630590 /nfs/dbraw/zinc/63/05/90/431630590.db2.gz MXYKCELXRPHQST-UHFFFAOYSA-N -1 1 307.733 3.315 40 0 DGABMM O=C([O-])C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 ZINC000028541899 431707750 /nfs/dbraw/zinc/70/77/50/431707750.db2.gz CMFBGFRHPQTELQ-JQIJEIRASA-N -1 1 308.289 3.008 40 0 DGABMM O=C([O-])CCSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 ZINC000224972828 432685376 /nfs/dbraw/zinc/68/53/76/432685376.db2.gz DZFCUFCZPCLKSS-UHFFFAOYSA-N -1 1 318.185 3.345 40 0 DGABMM COc1ccc([C@H]2CC(C)=Nc3c(=O)[n-]c(=S)[nH]c3N2)cc1 ZINC000008653252 295247228 /nfs/dbraw/zinc/24/72/28/295247228.db2.gz UHEXDARYZIFOCU-LLVKDONJSA-N -1 1 316.386 3.090 40 0 DGABMM CC(=O)c1cccc(-c2ccc(C=C3SC(=O)[N-]C3=O)o2)c1 ZINC000408813958 434592060 /nfs/dbraw/zinc/59/20/60/434592060.db2.gz GFNXRJQVIMGGCC-ZSOIEALJSA-N -1 1 313.334 3.473 40 0 DGABMM CCc1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1OC ZINC000074935049 191389782 /nfs/dbraw/zinc/38/97/82/191389782.db2.gz ZRMGESBIMHSMCC-UHFFFAOYSA-N -1 1 309.362 3.198 40 0 DGABMM COc1ccc(C)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000006270315 181325082 /nfs/dbraw/zinc/32/50/82/181325082.db2.gz VSTMNYJUSWVWJZ-UHFFFAOYSA-N -1 1 311.790 3.458 40 0 DGABMM Cc1ccsc1CNn1c(=S)[n-]nc1-c1ccncc1 ZINC000007601856 431357380 /nfs/dbraw/zinc/35/73/80/431357380.db2.gz NEYYWTZIAOPTNH-UHFFFAOYSA-N -1 1 303.416 3.116 40 0 DGABMM Cc1ccc(CNn2c(=S)[n-]nc2-c2ccncc2)s1 ZINC000008551032 431401582 /nfs/dbraw/zinc/40/15/82/431401582.db2.gz QGTIDIRCSGUWDM-UHFFFAOYSA-N -1 1 303.416 3.116 40 0 DGABMM COc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1F ZINC000032585319 431785680 /nfs/dbraw/zinc/78/56/80/431785680.db2.gz WMUAJCYHXOTJRM-UHFFFAOYSA-N -1 1 309.362 3.252 40 0 DGABMM [O-]c1cc(OC(F)(F)F)c(F)cc1I ZINC000098210662 431980296 /nfs/dbraw/zinc/98/02/96/431980296.db2.gz GCQVUJQPJZQVQR-UHFFFAOYSA-N -1 1 321.995 3.035 40 0 DGABMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1C ZINC000408606549 434589214 /nfs/dbraw/zinc/58/92/14/434589214.db2.gz MIBHWRWGPFUCRE-UHFFFAOYSA-N -1 1 318.398 3.063 40 0 DGABMM Cc1ccc(C(=O)c2c[n-]c3cc4c(cc3c2=O)OCO4)cc1C ZINC000067340932 1195623069 /nfs/dbraw/zinc/62/30/69/1195623069.db2.gz WPNWBZJWBFYMBA-UHFFFAOYSA-N -1 1 321.332 3.105 40 0 DGABMM Cc1ccc(NC(=O)c2cnc(-c3ccccc3)[n-]c2=O)cc1C ZINC000019937211 182167359 /nfs/dbraw/zinc/16/73/59/182167359.db2.gz XNUHFNWVRBBRRX-UHFFFAOYSA-N -1 1 319.364 3.306 40 0 DGABMM COc1cccc(CNn2c(=S)[n-]nc2-c2ccccc2)c1 ZINC000008494689 431398553 /nfs/dbraw/zinc/39/85/53/431398553.db2.gz MMIKIIHQFFYYMW-UHFFFAOYSA-N -1 1 312.398 3.360 40 0 DGABMM CCn1c(=S)[n-]nc1[C@H](NC(=O)c1cccs1)C(C)C ZINC000085400173 431839261 /nfs/dbraw/zinc/83/92/61/431839261.db2.gz RUPQAIKNRMBQFW-SNVBAGLBSA-N -1 1 310.448 3.149 40 0 DGABMM C[C@H](Sc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)C(=O)[O-] ZINC000224974267 432685505 /nfs/dbraw/zinc/68/55/05/432685505.db2.gz XWJBGAYLAPGODF-YFKPBYRVSA-N -1 1 318.185 3.344 40 0 DGABMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1C ZINC000408611879 434588765 /nfs/dbraw/zinc/58/87/65/434588765.db2.gz XGRYWCVXOXOKMC-UHFFFAOYSA-N -1 1 318.398 3.063 40 0 DGABMM CCOC(=O)c1nn(-c2ccc(-c3ccccc3)cc2)cc1[O-] ZINC000001098257 180846727 /nfs/dbraw/zinc/84/67/27/180846727.db2.gz ICPQKVREJKCVLA-UHFFFAOYSA-N -1 1 308.337 3.422 40 0 DGABMM Cc1cccc(NC(=O)c2cnc(-c3ccccc3)[n-]c2=O)c1C ZINC000019937206 182166911 /nfs/dbraw/zinc/16/69/11/182166911.db2.gz TYLIBEZQLZJHSK-UHFFFAOYSA-N -1 1 319.364 3.306 40 0 DGABMM O=[P@]([O-])(O)[C@H](NCc1ccccc1)c1ccc(Cl)cc1 ZINC000065090418 184310225 /nfs/dbraw/zinc/31/02/25/184310225.db2.gz URHPWORLJYZZLJ-AWEZNQCLSA-N -1 1 311.705 3.306 40 0 DGABMM CC(=C(O)c1ccccc1)C([O-])(C(F)(F)F)C(F)(F)F ZINC000006425740 286787815 /nfs/dbraw/zinc/78/78/15/286787815.db2.gz OJURQAZMBMFRTD-ZETCQYMHSA-N -1 1 300.198 3.361 40 0 DGABMM COc1cccc(C(O)=CC([O-])(C(F)(F)F)C(F)(F)F)c1 ZINC000001614976 431232700 /nfs/dbraw/zinc/23/27/00/431232700.db2.gz UDGNXQRHJXRKRE-UHFFFAOYSA-N -1 1 316.197 3.124 40 0 DGABMM COc1ccccc1-c1n[n-]c(=S)n1NCc1ccccc1 ZINC000008496651 431399710 /nfs/dbraw/zinc/39/97/10/431399710.db2.gz GANIEBMOEAOIEG-UHFFFAOYSA-N -1 1 312.398 3.360 40 0 DGABMM Cc1nc(SCc2ccc(Cl)cc2)[n-]c(=O)c1C[C@@H](C)O ZINC000016981409 431613045 /nfs/dbraw/zinc/61/30/45/431613045.db2.gz XZVUMBDOVHMJSP-SECBINFHSA-N -1 1 324.833 3.360 40 0 DGABMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)cc2C)c1 ZINC000036961494 431842931 /nfs/dbraw/zinc/84/29/31/431842931.db2.gz OLAGRMLJOBKSPH-UHFFFAOYSA-N -1 1 307.346 3.138 40 0 DGABMM CCOc1ccc([C@@H]2NC[C@@H](C(=O)[O-])S2)c2ccccc12 ZINC000408976219 434595327 /nfs/dbraw/zinc/59/53/27/434595327.db2.gz DYNIQWMXJYZOPO-LSDHHAIUSA-N -1 1 303.383 3.027 40 0 DGABMM O=C(CSc1nccc(=O)[n-]1)c1ccc(Cl)cc1Cl ZINC000016384902 331566737 /nfs/dbraw/zinc/56/67/37/331566737.db2.gz RRZPNABIUCJVOM-UHFFFAOYSA-N -1 1 315.181 3.464 40 0 DGABMM O=C([O-])/C=C/c1cc(Br)c(O)c(Br)c1 ZINC000002524646 304023353 /nfs/dbraw/zinc/02/33/53/304023353.db2.gz UEQYGMAVJOIRJG-OWOJBTEDSA-N -1 1 321.952 3.015 40 0 DGABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cc1 ZINC000006316471 181329201 /nfs/dbraw/zinc/32/92/01/181329201.db2.gz BNKCFLWMVRZEIK-UHFFFAOYSA-N -1 1 313.325 3.164 40 0 DGABMM O=[P@]([O-])(O)[C@@H](NCc1ccccc1)c1ccc(Cl)cc1 ZINC000065090417 184310274 /nfs/dbraw/zinc/31/02/74/184310274.db2.gz URHPWORLJYZZLJ-CQSZACIVSA-N -1 1 311.705 3.306 40 0 DGABMM COc1cccc(-n2c3[nH]c(=S)[n-]c(=O)c3sc2=S)c1 ZINC000003034123 278006492 /nfs/dbraw/zinc/00/64/92/278006492.db2.gz PGCKXSXLFRBDEF-UHFFFAOYSA-N -1 1 323.424 3.176 40 0 DGABMM COc1cc(Cl)cc(C=C2SC(=S)[N-]C2=O)c1O ZINC000001082904 431214414 /nfs/dbraw/zinc/21/44/14/431214414.db2.gz NDTYSWPXHYFXRQ-FPYGCLRLSA-N -1 1 301.776 3.383 40 0 DGABMM CCCc1n[n-]c(=S)n1NCc1c(F)cccc1Cl ZINC000007601299 431357314 /nfs/dbraw/zinc/35/73/14/431357314.db2.gz OZNWGNUFYPVFMY-UHFFFAOYSA-N -1 1 300.790 3.429 40 0 DGABMM CCc1n[n-]c(=S)n1NCc1c(OC)ccc2ccccc21 ZINC000008338977 431393490 /nfs/dbraw/zinc/39/34/90/431393490.db2.gz YTJKZIHKAXGGPG-UHFFFAOYSA-N -1 1 314.414 3.409 40 0 DGABMM CCCc1cc(=O)[n-]c(Nc2nc(C)c3cc(C)cc(C)c3n2)n1 ZINC000010325239 431458919 /nfs/dbraw/zinc/45/89/19/431458919.db2.gz BLYGMBUXTCJYMB-UHFFFAOYSA-N -1 1 323.400 3.334 40 0 DGABMM Cc1ccc2[nH]c(=O)c(C=C3SC(=S)[N-]C3=O)cc2c1 ZINC000016698648 281023497 /nfs/dbraw/zinc/02/34/97/281023497.db2.gz VFBQNKPGOJDAAL-IZZDOVSWSA-N -1 1 302.380 3.166 40 0 DGABMM Cc1cc(N)c([N-]S(=O)(=O)c2ccc(F)cc2)cc1Cl ZINC000216934499 432651957 /nfs/dbraw/zinc/65/19/57/432651957.db2.gz KPTCRXDLUNVKPH-UHFFFAOYSA-N -1 1 314.769 3.171 40 0 DGABMM CC[C@H]([N-]S(=O)(=O)c1c(C)noc1C)c1ccc(C)c(C)c1 ZINC000225709827 432695848 /nfs/dbraw/zinc/69/58/48/432695848.db2.gz SUUKSNKMQGXVPE-HNNXBMFYSA-N -1 1 322.430 3.338 40 0 DGABMM CC(C)(C)c1ccc(-c2n[nH]c(SCCC(=O)[O-])n2)cc1 ZINC000224972937 432684192 /nfs/dbraw/zinc/68/41/92/432684192.db2.gz HJCIGBDXZWCQIT-UHFFFAOYSA-N -1 1 305.403 3.336 40 0 DGABMM CCOc1ccc2ccccc2c1[C@@H]1NC[C@H](C(=O)[O-])S1 ZINC000408980814 434594568 /nfs/dbraw/zinc/59/45/68/434594568.db2.gz XWWXQKFSXGYAHM-UKRRQHHQSA-N -1 1 303.383 3.027 40 0 DGABMM CCOc1ccc2ccccc2c1[C@H]1NC[C@@H](C(=O)[O-])S1 ZINC000408980815 434594848 /nfs/dbraw/zinc/59/48/48/434594848.db2.gz XWWXQKFSXGYAHM-ZFWWWQNUSA-N -1 1 303.383 3.027 40 0 DGABMM CCCCOc1ccccc1-c1n[nH]c(SCCC(=O)[O-])n1 ZINC000026806829 1193864632 /nfs/dbraw/zinc/86/46/32/1193864632.db2.gz HIRZTYCOJOBOMN-UHFFFAOYSA-N -1 1 321.402 3.217 40 0 DGABMM Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c(C)cc2N)cc1 ZINC000216934558 201505889 /nfs/dbraw/zinc/50/58/89/201505889.db2.gz TXYGRSVPUHBFJR-UHFFFAOYSA-N -1 1 310.806 3.340 40 0 DGABMM [O-]C(C1=C(O)c2ccccc2CC1)(C(F)(F)F)C(F)(F)F ZINC000001639066 431231560 /nfs/dbraw/zinc/23/15/60/431231560.db2.gz SUPUNQIGTWFZBO-VIFPVBQESA-N -1 1 312.209 3.287 40 0 DGABMM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1OCC ZINC000007360611 431344216 /nfs/dbraw/zinc/34/42/16/431344216.db2.gz OOYNILOBYWVMNG-UHFFFAOYSA-N -1 1 321.398 3.285 40 0 DGABMM COc1ccc2ccccc2c1CNn1c(C)n[n-]c1=S ZINC000007601127 431355608 /nfs/dbraw/zinc/35/56/08/431355608.db2.gz RTEXWPSFBQWOTP-UHFFFAOYSA-N -1 1 300.387 3.155 40 0 DGABMM COc1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1F ZINC000032586198 431784751 /nfs/dbraw/zinc/78/47/51/431784751.db2.gz ZXXFIHOCOBNMTL-UHFFFAOYSA-N -1 1 309.362 3.252 40 0 DGABMM CC1=C[C@H](O)[C@@H](C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1 ZINC000001637026 281696912 /nfs/dbraw/zinc/69/69/12/281696912.db2.gz MXANCGMHRZANOV-JGVFFNPUSA-N -1 1 306.246 3.195 40 0 DGABMM CCOc1cccc([N-]S(=O)(=O)c2ccc(F)c(C)c2)c1 ZINC000225604221 186282276 /nfs/dbraw/zinc/28/22/76/186282276.db2.gz JGNMJWHHJNHWFV-UHFFFAOYSA-N -1 1 309.362 3.334 40 0 DGABMM CCn1c(=S)[n-]nc1[C@@H](NC(=O)c1ccccc1C)C(C)C 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COc1ccc(C=C2SC(=S)[N-]C2=O)c(OC)c1OC ZINC000002566745 431258735 /nfs/dbraw/zinc/25/87/35/431258735.db2.gz RLKUSBAQGRQENV-RMKNXTFCSA-N -1 1 311.384 3.042 40 0 DGABMM S=c1[n-]ncn1NCc1ccccc1OCc1ccccc1 ZINC000007602520 431355559 /nfs/dbraw/zinc/35/55/59/431355559.db2.gz FQCHWAHZKRPKFS-UHFFFAOYSA-N -1 1 312.398 3.263 40 0 DGABMM [O-]C([C@@H]1CCc2ccccc2[C@H]1O)(C(F)(F)F)C(F)(F)F ZINC000001639145 280435320 /nfs/dbraw/zinc/43/53/20/280435320.db2.gz XIRXXXXJQVXTQG-NXEZZACHSA-N -1 1 314.225 3.138 40 0 DGABMM CC[C@@H]([N-]S(=O)(=O)c1c(C)noc1C)c1ccc(C)c(C)c1 ZINC000225709807 432696514 /nfs/dbraw/zinc/69/65/14/432696514.db2.gz SUUKSNKMQGXVPE-OAHLLOKOSA-N -1 1 322.430 3.338 40 0 DGABMM CC[C@H]([N-]S(=O)(=O)c1c(C)noc1C)c1ccccc1C ZINC000225850370 432700157 /nfs/dbraw/zinc/70/01/57/432700157.db2.gz LIBOHLKWPXTQOP-AWEZNQCLSA-N -1 1 308.403 3.029 40 0 DGABMM COc1ccc([C@@H]2CC(C)=Nc3c(=O)[n-]c(=S)[nH]c3N2)cc1 ZINC000008653251 295218499 /nfs/dbraw/zinc/21/84/99/295218499.db2.gz UHEXDARYZIFOCU-NSHDSACASA-N 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DGABMM CCCc1n[n-]c(=S)n1NCc1cccc(OC)c1OCC ZINC000007601349 431356984 /nfs/dbraw/zinc/35/69/84/431356984.db2.gz HVUUHDPUESNIRP-UHFFFAOYSA-N -1 1 322.434 3.044 40 0 DGABMM CCc1cc(=O)[n-]c(SCCOc2ccccc2Cl)n1 ZINC000004945286 181177881 /nfs/dbraw/zinc/17/78/81/181177881.db2.gz HDRIJOFFCWMRNT-UHFFFAOYSA-N -1 1 310.806 3.157 40 0 DGABMM [O-]C(C1=C(O)c2ccccc2CC1)(C(F)(F)F)C(F)(F)F ZINC000005941380 181299581 /nfs/dbraw/zinc/29/95/81/181299581.db2.gz SUPUNQIGTWFZBO-SECBINFHSA-N -1 1 312.209 3.287 40 0 DGABMM Cc1cc(C)cc(NC(=O)c2cnc(-c3ccccc3)[n-]c2=O)c1 ZINC000019937212 182167076 /nfs/dbraw/zinc/16/70/76/182167076.db2.gz CHUBZVYCVVLHNA-UHFFFAOYSA-N -1 1 319.364 3.306 40 0 DGABMM O=C([O-])c1cc(=O)n(-c2cc(Cl)c(Cl)cc2Cl)[nH]1 ZINC000217706404 304226347 /nfs/dbraw/zinc/22/63/47/304226347.db2.gz OJHRNVMIQYQUCH-UHFFFAOYSA-N -1 1 307.520 3.236 40 0 DGABMM CC1=C[C@H](O)[C@H](C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1 ZINC000001637027 431232486 /nfs/dbraw/zinc/23/24/86/431232486.db2.gz 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/nfs/dbraw/zinc/34/29/79/431342979.db2.gz AMUDRLAJZYLWPC-UHFFFAOYSA-N -1 1 309.362 3.252 40 0 DGABMM COc1cc(S(=O)(=O)[N-]c2c(C)cccc2C)ccc1F ZINC000007361069 431344334 /nfs/dbraw/zinc/34/43/34/431344334.db2.gz NRXSMJCNHKXJIC-UHFFFAOYSA-N -1 1 309.362 3.252 40 0 DGABMM COc1ccc(CNn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000008474777 431399353 /nfs/dbraw/zinc/39/93/53/431399353.db2.gz CHIHRHZQIVUXJS-UHFFFAOYSA-N -1 1 312.398 3.360 40 0 DGABMM COc1ccccc1CNn1c(=S)[n-]nc1-c1ccccc1 ZINC000008496031 431400030 /nfs/dbraw/zinc/40/00/30/431400030.db2.gz FJJNNFQYAPHIIW-UHFFFAOYSA-N -1 1 312.398 3.360 40 0 DGABMM COc1cc(OC)cc([C@H](C)C(=O)c2ccc([O-])cc2O)c1 ZINC000031160416 431752116 /nfs/dbraw/zinc/75/21/16/431752116.db2.gz TURHNAJJDDIVGC-JTQLQIEISA-N -1 1 302.326 3.101 40 0 biogenic,in-vitro DGABMM CCc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000032587683 262506836 /nfs/dbraw/zinc/50/68/36/262506836.db2.gz CZWCCGAQHDWZHN-UHFFFAOYSA-N -1 1 309.362 3.198 40 0 DGABMM CC1=C[C@@H](O)[C@@H](C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1 ZINC000001637024 431232659 /nfs/dbraw/zinc/23/26/59/431232659.db2.gz MXANCGMHRZANOV-HTQZYQBOSA-N -1 1 306.246 3.195 40 0 DGABMM C[C@H]([C@@H](O)c1ccccc1)C([O-])(C(F)(F)F)C(F)(F)F ZINC000001639153 431233963 /nfs/dbraw/zinc/23/39/63/431233963.db2.gz USWUWAGJWLNXBZ-VXNVDRBHSA-N -1 1 302.214 3.212 40 0 DGABMM S=c1[n-]ncn1NCc1ccc(OCc2cccs2)cc1 ZINC000007602600 431357121 /nfs/dbraw/zinc/35/71/21/431357121.db2.gz ZBPHEMNKGGVXMS-UHFFFAOYSA-N -1 1 318.427 3.325 40 0 DGABMM CCCc1n[n-]c(=S)n1NCc1ccc(OCC)c(OC)c1 ZINC000007601356 431357801 /nfs/dbraw/zinc/35/78/01/431357801.db2.gz ZHUHSAJOERINEX-UHFFFAOYSA-N -1 1 322.434 3.044 40 0 DGABMM CCOc1ccc(Cl)cc1CNn1c(CC)n[n-]c1=S ZINC000008339086 431394103 /nfs/dbraw/zinc/39/41/03/431394103.db2.gz JNVQGAGPWYLWLN-UHFFFAOYSA-N -1 1 312.826 3.299 40 0 DGABMM O=C(C=C([O-])C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000102933447 432000561 /nfs/dbraw/zinc/00/05/61/432000561.db2.gz SKIOOBJLSYWHMF-UHFFFAOYSA-N -1 1 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ZINC000008041355 431377093 /nfs/dbraw/zinc/37/70/93/431377093.db2.gz WTUNLCLNHBCIHR-UHFFFAOYSA-N -1 1 315.753 3.289 40 0 DGABMM COCCn1c(-c2cc3ccccc3cc2O)n[n-]c1=S ZINC000008206239 431384164 /nfs/dbraw/zinc/38/41/64/431384164.db2.gz YKTCLWYOPQMADD-UHFFFAOYSA-N -1 1 301.371 3.113 40 0 DGABMM CCc1n[n-]c(=S)n1NCc1cccc(Br)c1 ZINC000008339326 431392468 /nfs/dbraw/zinc/39/24/68/431392468.db2.gz FVADNCQAWLKVBB-UHFFFAOYSA-N -1 1 313.224 3.009 40 0 DGABMM CCc1ccc2nc(Nc3nc(C(C)C)cc(=O)[n-]3)nc(C)c2c1 ZINC000010157399 431456522 /nfs/dbraw/zinc/45/65/22/431456522.db2.gz JYWQTJXBGXONCU-UHFFFAOYSA-N -1 1 323.400 3.451 40 0 DGABMM CCOc1ccc([C@@H]2NC[C@H](C(=O)[O-])S2)c2ccccc12 ZINC000408976217 528603189 /nfs/dbraw/zinc/60/31/89/528603189.db2.gz DYNIQWMXJYZOPO-HUUCEWRRSA-N -1 1 303.383 3.027 40 0 DGABMM O=C(c1cccc(Cl)c1)n1c([S-])nc2ccccc2c1=O ZINC000103650455 432011653 /nfs/dbraw/zinc/01/16/53/432011653.db2.gz LNJZHQIOYUSCAH-UHFFFAOYSA-N -1 1 316.769 3.027 40 0 DGABMM O=C(c1cccc(Cl)c1)n1c([O-])c2ccccc2nc1=S ZINC000103650455 432011652 /nfs/dbraw/zinc/01/16/52/432011652.db2.gz LNJZHQIOYUSCAH-UHFFFAOYSA-N -1 1 316.769 3.027 40 0 DGABMM COc1ccccc1[C@H]1OC2=Nc3cc(C)c(C)cc3NC2=C1[O-] ZINC000104239768 432015486 /nfs/dbraw/zinc/01/54/86/432015486.db2.gz SRDLUXISUFLKDM-FUHWJXTLSA-N -1 1 322.364 3.477 40 0 DGABMM Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000021514405 256529854 /nfs/dbraw/zinc/52/98/54/256529854.db2.gz HCKGHPYHZKVJTA-UHFFFAOYSA-N -1 1 317.197 3.376 40 0 DGABMM Cc1noc(C)c1S(=O)(=O)[N-]c1cccc(Cl)c1Cl ZINC000007405339 431347322 /nfs/dbraw/zinc/34/73/22/431347322.db2.gz FVNHYWMYGCVYMQ-UHFFFAOYSA-N -1 1 321.185 3.399 40 0 DGABMM O=S(=O)([N-]c1cc(-c2ccccc2)n[nH]1)c1ccc(F)cc1 ZINC000082347884 431803538 /nfs/dbraw/zinc/80/35/38/431803538.db2.gz GNTWYFRLZUHIHF-UHFFFAOYSA-N -1 1 317.345 3.017 40 0 DGABMM CC(C)(C)c1cc(I)c([O-])c(C=O)c1 ZINC000039281080 431856356 /nfs/dbraw/zinc/85/63/56/431856356.db2.gz UFURNVFJZSEWQX-UHFFFAOYSA-N -1 1 304.127 3.107 40 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309.373 3.026 40 0 DGABMM S=c1[n-]ncn1NCc1ccc(OCc2ccccc2)cc1 ZINC000007602526 431357848 /nfs/dbraw/zinc/35/78/48/431357848.db2.gz HGKNEHUPZQVCDB-UHFFFAOYSA-N -1 1 312.398 3.263 40 0 DGABMM CC(C)C[C@@H](NC(=O)c1cccs1)c1n[n-]c(=S)n1C ZINC000085400220 431838842 /nfs/dbraw/zinc/83/88/42/431838842.db2.gz FZRPHMBSDXCBPM-SECBINFHSA-N -1 1 310.448 3.056 40 0 DGABMM Cc1nc(-c2cccc(C(=O)[O-])c2)cc([C@H]2CCCC[N@@H+]2C)n1 ZINC000257343821 432427262 /nfs/dbraw/zinc/42/72/62/432427262.db2.gz ZUOGMPQGVTWYHI-QGZVFWFLSA-N -1 1 311.385 3.307 40 0 DGABMM C[C@@H](Sc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)C(=O)[O-] ZINC000224974228 432685359 /nfs/dbraw/zinc/68/53/59/432685359.db2.gz XWJBGAYLAPGODF-RXMQYKEDSA-N -1 1 318.185 3.344 40 0 DGABMM CC(=C(O)c1ccccc1)C([O-])(C(F)(F)F)C(F)(F)F ZINC000001615030 289390939 /nfs/dbraw/zinc/39/09/39/289390939.db2.gz OJURQAZMBMFRTD-SSDOTTSWSA-N -1 1 300.198 3.361 40 0 DGABMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(F)c(F)c1 ZINC000074932691 191390328 /nfs/dbraw/zinc/39/03/28/191390328.db2.gz 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