smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(=O)[n-]c(N2CCC(C(=O)[O-])CC2)n1 ZINC000019689793 374776800 /nfs/dbraw/zinc/77/68/00/374776800.db2.gz XBSVVTCVRCNUFG-UHFFFAOYSA-N -2 3 251.286 1.046 40 0 CDABHL CC(C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000008029986 170315285 /nfs/dbraw/zinc/31/52/85/170315285.db2.gz NVAWLJRJMLCWBC-UHFFFAOYSA-N -2 3 275.301 1.458 40 0 CDABHL O=C([O-])c1cc(=O)[n-]c(-c2cccc(Cl)c2)n1 ZINC000049470015 357217251 /nfs/dbraw/zinc/21/72/51/357217251.db2.gz ZDIMVKBCPCEZLH-UHFFFAOYSA-N -2 3 250.641 1.789 40 0 CDABHL O=C([O-])c1cccc([O-])c1I ZINC000095713705 304264752 /nfs/dbraw/zinc/26/47/52/304264752.db2.gz YCPLPINFTMFQTD-UHFFFAOYSA-N -2 3 264.018 1.695 40 0 CDABHL O=C([O-])c1cnc(COc2ccc(Cl)cc2)[n-]c1=O ZINC000049468496 304277139 /nfs/dbraw/zinc/27/71/39/304277139.db2.gz WTLMLMAKFWJARK-UHFFFAOYSA-N -2 3 280.667 1.701 40 0 CDABHL CCc1nc(SC(=Cc2ccncc2)C(=O)[O-])n[n-]1 ZINC000213397558 392701696 /nfs/dbraw/zinc/70/16/96/392701696.db2.gz WVVFIUJTVLKYFX-CLFYSBASSA-N -2 3 276.321 1.980 40 0 CDABHL O=C(Nc1nnn[n-]1)c1ccc(C(F)(F)F)cc1[O-] ZINC000039350349 360122479 /nfs/dbraw/zinc/12/24/79/360122479.db2.gz SZCXRRBSVNLYBG-UHFFFAOYSA-N -2 3 273.174 1.176 40 0 CDABHL O=C(Nc1nn[n-]n1)c1ccc(C(F)(F)F)cc1[O-] ZINC000039350349 360122482 /nfs/dbraw/zinc/12/24/82/360122482.db2.gz SZCXRRBSVNLYBG-UHFFFAOYSA-N -2 3 273.174 1.176 40 0 CDABHL CCOc1cccc(CN[C@H](C)C(=O)[O-])c1OCC(=O)[O-] ZINC000062716991 256721682 /nfs/dbraw/zinc/72/16/82/256721682.db2.gz JYAQKYAFYZAGHS-SECBINFHSA-N -2 3 297.307 1.111 40 0 CDABHL CC[Si](C)(C)Cc1c([O-])nc(SC)[n-]c1=O ZINC000253579009 370226391 /nfs/dbraw/zinc/22/63/91/370226391.db2.gz ZBNQIYIENLQJCR-UHFFFAOYSA-N -2 3 258.419 1.706 40 0 CDABHL O=C([O-])CCc1cnc(Cc2ccc(F)cc2)[n-]c1=O ZINC000223446166 359426914 /nfs/dbraw/zinc/42/69/14/359426914.db2.gz IVVAFLFXMCTASB-UHFFFAOYSA-N -2 3 276.267 1.517 40 0 CDABHL CCOc1ccc(-c2ncc(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000049468583 357217582 /nfs/dbraw/zinc/21/75/82/357217582.db2.gz WTAUWGYWNFNGSL-UHFFFAOYSA-N -2 3 274.276 1.463 40 0 CDABHL CCCCNC(=O)CSc1nc([O-])c(CC)c(=O)[n-]1 ZINC000013453616 366468681 /nfs/dbraw/zinc/46/86/81/366468681.db2.gz YYOUJUKBYPSCSG-UHFFFAOYSA-N -2 3 285.369 1.046 40 0 CDABHL O=C1[N-]C(=S)NC1=Cc1cc(Cl)ccc1[O-] ZINC000100922938 358838219 /nfs/dbraw/zinc/83/82/19/358838219.db2.gz SGVFTRCKROZUES-QPJJXVBHSA-N -2 3 254.698 1.391 40 0 CDABHL O=C([O-])c1cnc(COc2ccc(F)c(Cl)c2)[n-]c1=O ZINC000217383546 358997520 /nfs/dbraw/zinc/99/75/20/358997520.db2.gz PWGCEIIQRUDTRN-UHFFFAOYSA-N -2 3 298.657 1.840 40 0 CDABHL O=C([O-])Cc1cnc(Cc2cccc(F)c2)[n-]c1=O ZINC000217388614 358998158 /nfs/dbraw/zinc/99/81/58/358998158.db2.gz BDMOEAYKCVTXPR-UHFFFAOYSA-N -2 3 262.240 1.127 40 0 CDABHL O=C([O-])[C@H]1CCCN(c2nc(C(F)(F)F)cc(=O)[n-]2)C1 ZINC000057342888 304184358 /nfs/dbraw/zinc/18/43/58/304184358.db2.gz XACNCIFQJQGZHA-LURJTMIESA-N -2 3 291.229 1.090 40 0 CDABHL CSc1ncc(CNC(C)(C)P(=O)([O-])[O-])cn1 ZINC000218773888 375893878 /nfs/dbraw/zinc/89/38/78/375893878.db2.gz KTPUTCOOEKNVQM-UHFFFAOYSA-N -2 3 277.286 1.202 40 0 CDABHL Cc1nc(COc2ccc(F)cc2)[n-]c(=O)c1CC(=O)[O-] ZINC000217390340 358998434 /nfs/dbraw/zinc/99/84/34/358998434.db2.gz ISLQZUNELRLSCP-UHFFFAOYSA-N -2 3 292.266 1.424 40 0 CDABHL CC(=O)c1cc(C)c([O-])c(CC2=C([O-])[C@@H](C)OC2=O)c1O ZINC000100059647 374157505 /nfs/dbraw/zinc/15/75/05/374157505.db2.gz YLIUZRWENFNXMA-MRVPVSSYSA-N -2 3 292.287 1.909 40 0 biogenic,in-vitro CDABHL CC(C)c1oc(NC(=O)c2ccccc2C(=O)[O-])nc1[O-] ZINC000227173826 360786813 /nfs/dbraw/zinc/78/68/13/360786813.db2.gz QWGKKUKQXOTCKX-SNVBAGLBSA-N -2 3 290.275 1.052 40 0 CDABHL Cc1ccc(-c2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1 ZINC000215798693 391000005 /nfs/dbraw/zinc/00/00/05/391000005.db2.gz GERHCEVFKBGHHM-UHFFFAOYSA-N -2 3 258.277 1.763 40 0 CDABHL O=C1[N-]C(=S)NC1=Cc1ccc([O-])c(Cl)c1 ZINC000014010471 230371334 /nfs/dbraw/zinc/37/13/34/230371334.db2.gz JSFLMANINRULNX-QPJJXVBHSA-N -2 3 254.698 1.391 40 0 CDABHL O=C([O-])Cc1cnc(C2(c3ccccc3)CC2)[n-]c1=O ZINC000225316052 359576094 /nfs/dbraw/zinc/57/60/94/359576094.db2.gz YDGGJRXUWCGUMU-UHFFFAOYSA-N -2 3 270.288 1.477 40 0 CDABHL O=C(CSc1nccc(=O)[n-]1)Nc1ccccc1[O-] ZINC000009143476 170364766 /nfs/dbraw/zinc/36/47/66/170364766.db2.gz QJOYDIDHVYXJJO-UHFFFAOYSA-N -2 3 277.305 1.206 40 0 CDABHL CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)P(=O)([O-])[O-] ZINC000026285357 390249253 /nfs/dbraw/zinc/24/92/53/390249253.db2.gz LTURRDJSRGJURB-NXEZZACHSA-N -2 3 280.305 1.026 40 0 CDABHL CCCOc1ccc(Cn2c([O-])cc(=O)[n-]c2=S)cc1 ZINC000005793647 170140848 /nfs/dbraw/zinc/14/08/48/170140848.db2.gz HYDLKOOPKDXZSD-UHFFFAOYSA-N -2 3 292.360 1.609 40 0 CDABHL Cc1cccc(-c2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c1 ZINC000020156523 171039374 /nfs/dbraw/zinc/03/93/74/171039374.db2.gz ARDLYJXTCUZYSR-UHFFFAOYSA-N -2 3 258.277 1.681 40 0 CDABHL Cc1nc(Cc2ccccc2)[n-]c(=O)c1CC(=O)[O-] ZINC000016857359 356448168 /nfs/dbraw/zinc/44/81/68/356448168.db2.gz IOIPAZHVXWMMEB-UHFFFAOYSA-N -2 3 258.277 1.296 40 0 CDABHL COc1cc(CN2CCC(C(=O)[O-])CC2)cc(C=O)c1[O-] ZINC000256027919 190002304 /nfs/dbraw/zinc/00/23/04/190002304.db2.gz JQQIPLYIMLEZDN-UHFFFAOYSA-N -2 3 293.319 1.510 40 0 CDABHL CC(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1 ZINC000005160870 170072280 /nfs/dbraw/zinc/07/22/80/170072280.db2.gz YKVBYISUDGOVDM-UHFFFAOYSA-N -2 3 281.289 1.751 40 0 CDABHL O=S(=O)([N-]c1cccnc1)c1cccc([O-])c1 ZINC000071256384 176095349 /nfs/dbraw/zinc/09/53/49/176095349.db2.gz SLKWANNZLNKIBY-UHFFFAOYSA-N -2 3 250.279 1.588 40 0 CDABHL O=P([O-])([O-])C(CSc1ccccc1)P(=O)([O-])[O-] ZINC000001618740 355942327 /nfs/dbraw/zinc/94/23/27/355942327.db2.gz YDNSIZDKZNCYME-UHFFFAOYSA-N -4 3 298.193 1.460 40 0 CDABHL CC(=O)C=C([O-])c1cc(C(C)=O)c([O-])c(C(C)=O)c1 ZINC000005051977 170061832 /nfs/dbraw/zinc/06/18/32/170061832.db2.gz CTKCLRDIKYSBMI-UHFFFAOYSA-N -2 3 262.261 1.959 40 0 CDABHL O=C([O-])c1cnc(COc2ccccc2F)[n-]c1=O ZINC000058038205 357375116 /nfs/dbraw/zinc/37/51/16/357375116.db2.gz GBOUIZBGNZVCML-UHFFFAOYSA-N -2 3 264.212 1.186 40 0 CDABHL CN1CSC(=S)[N-]CC[N-]C(=S)SC1 ZINC000056681507 290260123 /nfs/dbraw/zinc/26/01/23/290260123.db2.gz WLTXCBSJOOTPKB-UHFFFAOYSA-N -2 3 267.470 1.062 40 0 CDABHL CC(=O)Nc1cccc(-c2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000145616712 362300988 /nfs/dbraw/zinc/30/09/88/362300988.db2.gz JAUMDFRDWYKGSD-UHFFFAOYSA-N -2 3 273.248 1.094 40 0 CDABHL CCCc1c([O-])nc(SCC(=O)N(CC)CC)[n-]c1=O ZINC000013453644 366468017 /nfs/dbraw/zinc/46/80/17/366468017.db2.gz GLQKSDYJWYVYAX-UHFFFAOYSA-N -2 3 299.396 1.389 40 0 CDABHL CC(C)c1ncc(CN[C@H](C)P(=O)([O-])[O-])cn1 ZINC000218773604 375894599 /nfs/dbraw/zinc/89/45/99/375894599.db2.gz YBBRTDGONIQYSJ-QMMMGPOBSA-N -2 3 259.246 1.213 40 0 CDABHL Cc1[nH][n-]c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000006263597 390166787 /nfs/dbraw/zinc/16/67/87/390166787.db2.gz VLGACGVTISMKFZ-VHSXEESVSA-N -2 3 297.236 1.543 40 0 CDABHL COc1ccc([O-])c(C(=O)N2C[C@@H](C(=O)[O-])CC[C@H]2C)c1 ZINC000263488741 295165613 /nfs/dbraw/zinc/16/56/13/295165613.db2.gz IANYQNAREAYVLV-ZJUUUORDSA-N -2 3 293.319 1.726 40 0 CDABHL O=C([O-])Cc1cnc(COc2cccc(Cl)c2)[n-]c1=O ZINC000217384801 358998279 /nfs/dbraw/zinc/99/82/79/358998279.db2.gz KGLGNLDPLYEZFH-UHFFFAOYSA-N -2 3 294.694 1.629 40 0 CDABHL Cc1cc(=O)[n-]c(N[C@@H](Cc2ccccc2)C(=O)[O-])n1 ZINC000226823186 375401366 /nfs/dbraw/zinc/40/13/66/375401366.db2.gz BZMSUPHAIWRXOK-NSHDSACASA-N -2 3 273.292 1.186 40 0 CDABHL O=C(NC1C(=O)[N-]C(=S)N=C1[O-])c1ccccc1 ZINC000016957958 303996607 /nfs/dbraw/zinc/99/66/07/303996607.db2.gz KPSSUDWBZBAXIH-UHFFFAOYSA-N -2 3 263.278 1.803 40 0 CDABHL O=C([O-])CCc1cnc(Cc2cccc(F)c2)[n-]c1=O ZINC000223446252 359426736 /nfs/dbraw/zinc/42/67/36/359426736.db2.gz AFURDDFJJOAULF-UHFFFAOYSA-N -2 3 276.267 1.517 40 0 CDABHL O=C([O-])c1cnc(NCCc2ccccc2)[n-]c1=O ZINC000149041809 362604948 /nfs/dbraw/zinc/60/49/48/362604948.db2.gz ZLSWFGNGOHGXTP-UHFFFAOYSA-N -2 3 259.265 1.123 40 0 CDABHL O=C([O-])CCc1cnc(-c2ccc(F)c(F)c2)[n-]c1=O ZINC000223447590 359426488 /nfs/dbraw/zinc/42/64/88/359426488.db2.gz KZJFMYOYJXHRGB-UHFFFAOYSA-N -2 3 280.230 1.732 40 0 CDABHL CCc1c([O-])nc(SCC(=O)NC(C)(C)C)[n-]c1=O ZINC000013453621 288515078 /nfs/dbraw/zinc/51/50/78/288515078.db2.gz MMKYVWRXZOZMCY-UHFFFAOYSA-N -2 3 285.369 1.045 40 0 CDABHL O=C(CSc1nc([O-])cc(=O)[n-]1)NC1CCCCC1 ZINC000004993335 527056935 /nfs/dbraw/zinc/05/69/35/527056935.db2.gz MFMFNIWTIRZHTQ-UHFFFAOYSA-N -2 3 283.353 1.017 40 0 CDABHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]C2CCCC2)c1 ZINC000008029991 170315440 /nfs/dbraw/zinc/31/54/40/170315440.db2.gz BMJVQYHTHIXBKH-UHFFFAOYSA-N -2 3 287.312 1.745 40 0 CDABHL CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)P(=O)([O-])[O-] ZINC000026285374 279178291 /nfs/dbraw/zinc/17/82/91/279178291.db2.gz LTURRDJSRGJURB-UWVGGRQHSA-N -2 3 280.305 1.026 40 0 CDABHL O=C([O-])Cc1cnc(-c2ccc(F)c(F)c2)[n-]c1=O ZINC000217166284 358983097 /nfs/dbraw/zinc/98/30/97/358983097.db2.gz QASHCWVBBCEAHQ-UHFFFAOYSA-N -2 3 266.203 1.342 40 0 CDABHL CC[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000008029979 170315367 /nfs/dbraw/zinc/31/53/67/170315367.db2.gz IQJPFYACNKSIGH-SSDOTTSWSA-N -2 3 275.301 1.601 40 0 CDABHL CC(C)NC(=S)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000408550593 355988973 /nfs/dbraw/zinc/98/89/73/355988973.db2.gz IHIWYFAZGDMAKP-UHFFFAOYSA-N -2 3 254.311 1.785 40 0 CDABHL O=C([O-])c1cnc(Cc2cccc(Cl)c2)[n-]c1=O ZINC000050102992 357229495 /nfs/dbraw/zinc/22/94/95/357229495.db2.gz JPQHYYZPVZYIDF-UHFFFAOYSA-N -2 3 264.668 1.712 40 0 CDABHL Cc1nc(-c2ccc(F)c(F)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000041084656 358839109 /nfs/dbraw/zinc/83/91/09/358839109.db2.gz VJUOCCWOZGVSPK-UHFFFAOYSA-N -2 3 280.230 1.651 40 0 CDABHL O=c1[n-]c2c([nH]c(=O)[n-]c2=S)n1-c1ccccc1 ZINC000001666471 285197975 /nfs/dbraw/zinc/19/79/75/285197975.db2.gz IHHYSLPKADNHPH-UHFFFAOYSA-N -2 3 260.278 1.477 40 0 in-vitro CDABHL Cc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2[O-])n1 ZINC000009143555 170364609 /nfs/dbraw/zinc/36/46/09/170364609.db2.gz PVHYLZHXKAIFIA-UHFFFAOYSA-N -2 3 291.332 1.515 40 0 CDABHL O=C([O-])c1cnc(Cc2ccc(Cl)cc2)[n-]c1=O ZINC000020134326 171021693 /nfs/dbraw/zinc/02/16/93/171021693.db2.gz RXQOYZUOXJPPHX-UHFFFAOYSA-N -2 3 264.668 1.712 40 0 CDABHL CCCCCCc1c([O-])nc(SCC(N)=O)[n-]c1=O ZINC000028167053 356717336 /nfs/dbraw/zinc/71/73/36/356717336.db2.gz LNACOOUHMHCYOA-UHFFFAOYSA-N -2 3 285.369 1.176 40 0 CDABHL O=C([O-])[C@H]1CC(=O)N(c2cc(Cl)ccc2[O-])C1 ZINC000007089677 170267082 /nfs/dbraw/zinc/26/70/82/170267082.db2.gz NVFYUYGMHYBHTI-LURJTMIESA-N -2 3 255.657 1.483 40 0 CDABHL COc1ccc(-c2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000022123982 171354001 /nfs/dbraw/zinc/35/40/01/171354001.db2.gz LAIBZZZVPCCDML-UHFFFAOYSA-N -2 3 274.276 1.381 40 0 CDABHL Cc1nc(-c2ccc(F)cc2)[n-]c(=O)c1CC(=O)[O-] ZINC000022123969 171354030 /nfs/dbraw/zinc/35/40/30/171354030.db2.gz VIJCYVIBTVOBFI-UHFFFAOYSA-N -2 3 262.240 1.512 40 0 CDABHL O=C([O-])[C@@]12CC1=C([O-])c1cc(Br)ccc1O2 ZINC000085392668 304169417 /nfs/dbraw/zinc/16/94/17/304169417.db2.gz VLFFQHDNHMCSMJ-RDDDGLTNSA-N -2 3 283.077 1.868 40 0 CDABHL O=C([O-])CCc1cnc(-c2cccc(F)c2)[n-]c1=O ZINC000216634443 398205912 /nfs/dbraw/zinc/20/59/12/398205912.db2.gz QJZZFCNWDIZFNK-UHFFFAOYSA-N -2 3 262.240 1.593 40 0 CDABHL COc1ccc([O-])c(C(=O)N2C[C@H](C(=O)[O-])CC[C@H]2C)c1 ZINC000263488735 370553607 /nfs/dbraw/zinc/55/36/07/370553607.db2.gz IANYQNAREAYVLV-NXEZZACHSA-N -2 3 293.319 1.726 40 0 CDABHL O=S(=O)(C[C@@H]1CCCCO1)[N-]c1cc([O-])cc(F)c1 ZINC000131426360 377672515 /nfs/dbraw/zinc/67/25/15/377672515.db2.gz PYIJDTRKHXJJPQ-LBPRGKRZSA-N -2 3 289.328 1.842 40 0 CDABHL CCCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000003021040 355991735 /nfs/dbraw/zinc/99/17/35/355991735.db2.gz JLOFKNLEGXGMFQ-UHFFFAOYSA-N -2 3 289.328 1.992 40 0 CDABHL CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)P(=O)([O-])[O-] ZINC000026285369 390249221 /nfs/dbraw/zinc/24/92/21/390249221.db2.gz LTURRDJSRGJURB-ZJUUUORDSA-N -2 3 280.305 1.026 40 0 CDABHL CC(C)c1ccc([O-])c(N2C[C@@H](C(=O)[O-])CC2=O)c1 ZINC000045953724 175389088 /nfs/dbraw/zinc/38/90/88/175389088.db2.gz NWRJHKUKSDBKHN-JTQLQIEISA-N -2 3 263.293 1.953 40 0 CDABHL O=C([O-])c1cc(=O)[n-]c(COc2ccccc2Cl)n1 ZINC000049470131 357216846 /nfs/dbraw/zinc/21/68/46/357216846.db2.gz STCTUGGGHMIXMO-UHFFFAOYSA-N -2 3 280.667 1.701 40 0 CDABHL O=C(NC1C(=O)[N-]C(=S)N=C1[O-])c1ccco1 ZINC000016957962 356449673 /nfs/dbraw/zinc/44/96/73/356449673.db2.gz IWQJMRZFBIFWCQ-UHFFFAOYSA-N -2 3 253.239 1.396 40 0 CDABHL O=C([O-])CCc1cnc(COc2ccccc2F)[n-]c1=O ZINC000223443179 359427070 /nfs/dbraw/zinc/42/70/70/359427070.db2.gz QPKFHFIXLYZMOL-UHFFFAOYSA-N -2 3 292.266 1.505 40 0 CDABHL O=C([O-])c1cnc(C=Cc2cccc3c2OCO3)[n-]c1=O ZINC000670370018 482845024 /nfs/dbraw/zinc/84/50/24/482845024.db2.gz QRLUUJJQYNVQQZ-SNAWJCMRSA-N -2 3 286.243 1.780 40 0 CDABHL O=c1cc([O-])nc(-c2cc(Cl)cc(Cl)c2)[n-]1 ZINC000016383377 356438260 /nfs/dbraw/zinc/43/82/60/356438260.db2.gz JWZYNPHUUPEHNE-UHFFFAOYSA-N -2 3 257.076 1.787 40 0 CDABHL O=Cc1ccc([O-])c(I)c1[O-] ZINC000095933567 358704160 /nfs/dbraw/zinc/70/41/60/358704160.db2.gz SBWQXQNZUBZGQI-UHFFFAOYSA-N -2 3 264.018 1.515 40 0 CDABHL COc1ccc(Cc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000033853429 360241528 /nfs/dbraw/zinc/24/15/28/360241528.db2.gz IFCSEEAOHKJMQS-UHFFFAOYSA-N -2 3 288.303 1.305 40 0 CDABHL O=c1[n-]c(=S)[nH]c([O-])c1CN(CCO)c1ccccc1 ZINC000016487815 260099053 /nfs/dbraw/zinc/09/90/53/260099053.db2.gz NQXXNDHGELELHG-UHFFFAOYSA-N -2 3 293.348 1.549 40 0 CDABHL O=C([O-])CN(c1ccccc1)c1nc(=S)[nH]c(=S)[n-]1 ZINC000002583815 355975897 /nfs/dbraw/zinc/97/58/97/355975897.db2.gz DAKZRRQKYYSXNF-UHFFFAOYSA-N -2 3 294.361 1.672 40 0 CDABHL O=C([O-])CN(c1ccccc1)c1nc(=S)[n-]c(=S)[nH]1 ZINC000002583815 355975900 /nfs/dbraw/zinc/97/59/00/355975900.db2.gz DAKZRRQKYYSXNF-UHFFFAOYSA-N -2 3 294.361 1.672 40 0 CDABHL CCOc1ccc(-c2nc(C(=O)[O-])cc(=O)[n-]2)cc1 ZINC000049470053 357217404 /nfs/dbraw/zinc/21/74/04/357217404.db2.gz HZFDDUCJBBLCLW-UHFFFAOYSA-N -2 3 260.249 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CDABHL CC[C@@H](NCc1cnc(SC)nc1)P(=O)([O-])[O-] ZINC000218772834 375893678 /nfs/dbraw/zinc/89/36/78/375893678.db2.gz LALNDOFEBCQDEM-QMMMGPOBSA-N -2 3 277.286 1.202 40 0 CDABHL O=C([O-])CCc1c([O-])nc(Cc2ccccc2)[n-]c1=O ZINC000016857253 356448669 /nfs/dbraw/zinc/44/86/69/356448669.db2.gz CPZKTRZHORPUOR-UHFFFAOYSA-N -3 3 274.276 1.084 40 0 CDABHL CS(=O)(=O)[N-]c1ccc(C(=O)CCC(=O)[O-])cc1 ZINC000057336941 357355613 /nfs/dbraw/zinc/35/56/13/357355613.db2.gz SJLUQBVGSCLNRB-UHFFFAOYSA-N -2 3 271.294 1.106 40 0 CDABHL CS(=O)(=O)[N-]c1cc(OCC2CC2)ccc1[O-] ZINC000095727816 360628375 /nfs/dbraw/zinc/62/83/75/360628375.db2.gz PCFWYISNNMGFEA-UHFFFAOYSA-N -2 3 257.311 1.553 40 0 CDABHL Cc1[nH][n-]c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100950046 281703874 /nfs/dbraw/zinc/70/38/74/281703874.db2.gz VLGACGVTISMKFZ-NXEZZACHSA-N -2 3 297.236 1.543 40 0 CDABHL COc1ccc(-c2ncc(CC(=O)[O-])c(=O)[n-]2)cc1OC ZINC000049468587 357217212 /nfs/dbraw/zinc/21/72/12/357217212.db2.gz KWECKKRYFKUWHO-UHFFFAOYSA-N -2 3 290.275 1.081 40 0 CDABHL COc1ccc(Cc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1 ZINC000223446329 359426521 /nfs/dbraw/zinc/42/65/21/359426521.db2.gz VNMFZLTUBNWFBI-UHFFFAOYSA-N -2 3 288.303 1.387 40 0 CDABHL COCc1cc(=O)c2c([O-])n(-c3ccc(F)cc3)nc2[n-]1 ZINC000008020791 170314037 /nfs/dbraw/zinc/31/40/37/170314037.db2.gz OISNNZAOOYULNF-UHFFFAOYSA-N -2 3 289.266 1.293 40 0 CDABHL O=C([O-])Cc1cnc(Cc2ccc(Cl)cc2)[n-]c1=O ZINC000049468595 357217356 /nfs/dbraw/zinc/21/73/56/357217356.db2.gz QNNLFTDFNTVBQG-UHFFFAOYSA-N -2 3 278.695 1.641 40 0 CDABHL O=C([O-])Cc1cnc(COc2ccc(F)cc2F)[n-]c1=O ZINC000217388152 358998183 /nfs/dbraw/zinc/99/81/83/358998183.db2.gz MKHJZTLAQXWOCV-UHFFFAOYSA-N -2 3 296.229 1.254 40 0 CDABHL Cc1[nH][n-]c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100950047 281703363 /nfs/dbraw/zinc/70/33/63/281703363.db2.gz VLGACGVTISMKFZ-ZJUUUORDSA-N -2 3 297.236 1.543 40 0 CDABHL O=Cc1cc(I)c([O-])cc1[O-] ZINC000095933561 358704579 /nfs/dbraw/zinc/70/45/79/358704579.db2.gz KKVWXHXWLUUJLI-UHFFFAOYSA-N -2 3 264.018 1.515 40 0 CDABHL O=P([O-])([O-])C(Sc1ccccc1)P(=O)([O-])[O-] ZINC000022056073 171350968 /nfs/dbraw/zinc/35/09/68/171350968.db2.gz VXXPFBLPDLBNGO-UHFFFAOYSA-N -4 3 284.166 1.418 40 0 in-vitro CDABHL Cc1nn2c(nnc2-c2cc(Cl)ccc2[O-])[n-]c1=O ZINC000261364643 190039478 /nfs/dbraw/zinc/03/94/78/190039478.db2.gz MQTVXGGXFYXXIZ-UHFFFAOYSA-N -2 3 277.671 1.559 40 0 CDABHL O=C([O-])c1cnc(COc2cccc(Cl)c2)[n-]c1=O ZINC000058038224 357375064 /nfs/dbraw/zinc/37/50/64/357375064.db2.gz HJEYIWPDCPFWJD-UHFFFAOYSA-N -2 3 280.667 1.701 40 0 CDABHL Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000001671316 355946427 /nfs/dbraw/zinc/94/64/27/355946427.db2.gz WNLOVPITXSWKEZ-UHFFFAOYSA-N -2 3 292.316 1.768 40 0 in-vitro CDABHL O=C(NC1C(=O)[N-]C(=S)N=C1[O-])c1ccccn1 ZINC000016957964 356449039 /nfs/dbraw/zinc/44/90/39/356449039.db2.gz ZOSVFKNOZVUAFZ-UHFFFAOYSA-N -2 3 264.266 1.198 40 0 CDABHL O=C([O-])CCc1c([O-])nc(-c2ccc(F)cc2)[n-]c1=O ZINC000225007456 359543722 /nfs/dbraw/zinc/54/37/22/359543722.db2.gz UBYSPFQNRFGPBG-UHFFFAOYSA-N -3 3 278.239 1.299 40 0 CDABHL O=C([O-])CCc1cnc(-c2ccc(F)cc2)[n-]c1=O ZINC000082167530 358150757 /nfs/dbraw/zinc/15/07/57/358150757.db2.gz WELIGVKHSAMGIA-UHFFFAOYSA-N -2 3 262.240 1.593 40 0 CDABHL O=C([O-])Cc1cnc(COc2ccccc2F)[n-]c1=O ZINC000217384985 358998176 /nfs/dbraw/zinc/99/81/76/358998176.db2.gz SOHCMVVTPWGSJD-UHFFFAOYSA-N -2 3 278.239 1.115 40 0 CDABHL Cc1ccc(Cc2sc(N)nc2[O-])c(C(=O)[O-])c1 ZINC000257173405 190006039 /nfs/dbraw/zinc/00/60/39/190006039.db2.gz LZGUCCZOKWQWKS-SECBINFHSA-N -2 3 264.306 1.192 40 0 CDABHL O=C([O-])c1ccc(-c2nnn[n-]2)c(Br)c1 ZINC000039951885 304231011 /nfs/dbraw/zinc/23/10/11/304231011.db2.gz PPTCTJHIJVJYRQ-UHFFFAOYSA-N -2 3 269.058 1.327 40 0 CDABHL O=C([O-])c1ccc(-c2nn[n-]n2)c(Br)c1 ZINC000039951885 304231012 /nfs/dbraw/zinc/23/10/12/304231012.db2.gz PPTCTJHIJVJYRQ-UHFFFAOYSA-N -2 3 269.058 1.327 40 0 CDABHL O=C([O-])Cc1cnc(COc2ccc(F)cc2)[n-]c1=O ZINC000217384892 358998345 /nfs/dbraw/zinc/99/83/45/358998345.db2.gz GRPOYOXRNAKZCZ-UHFFFAOYSA-N -2 3 278.239 1.115 40 0 CDABHL CCCc1c([O-])nc(SCC(=O)NC(C)(C)C)[n-]c1=O ZINC000013453654 366468594 /nfs/dbraw/zinc/46/85/94/366468594.db2.gz LSXHIJILQLIYMI-UHFFFAOYSA-N -2 3 299.396 1.435 40 0 CDABHL O=S(=O)([N-]c1ccncc1)c1cccc([O-])c1 ZINC000071256385 176095384 /nfs/dbraw/zinc/09/53/84/176095384.db2.gz ROCCVUNUQXYBAI-UHFFFAOYSA-N -2 3 250.279 1.588 40 0 CDABHL O=C([O-])CCNCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717149 391566691 /nfs/dbraw/zinc/56/66/91/391566691.db2.gz JKWJUMSDSCXHKO-UHFFFAOYSA-N -2 3 287.699 1.368 40 0 CDABHL O=C([O-])Cc1cc(=O)[n-]c(-c2ccc(Cl)cc2)n1 ZINC000058037016 357374561 /nfs/dbraw/zinc/37/45/61/357374561.db2.gz MRWWGCDLRAZSCU-UHFFFAOYSA-N -2 3 264.668 1.717 40 0 CDABHL CCOc1ccc(-c2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1 ZINC000223446907 359426935 /nfs/dbraw/zinc/42/69/35/359426935.db2.gz HNZLBRMBJHYHPY-UHFFFAOYSA-N -2 3 288.303 1.853 40 0 CDABHL Cc1ccc(-c2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000022124144 171354020 /nfs/dbraw/zinc/35/40/20/171354020.db2.gz TZENNQHEMGJRTO-UHFFFAOYSA-N -2 3 258.277 1.681 40 0 CDABHL O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)ccc2[O-])C1=O ZINC000408597912 356017183 /nfs/dbraw/zinc/01/71/83/356017183.db2.gz WKJJCDZWHRFIFY-XBXARRHUSA-N -2 3 296.666 1.023 40 0 CDABHL CCOC(=O)Cc1c(C)c2c([O-])cc([O-])cc2oc1=O ZINC000004196467 356021744 /nfs/dbraw/zinc/02/17/44/356021744.db2.gz RDSHEHFDUUPIAW-UHFFFAOYSA-N -2 3 278.260 1.618 40 0 CDABHL CC(=O)c1cc(C)c([O-])c(CC2=C([O-])[C@H](C)OC2=O)c1O ZINC000100059644 374157544 /nfs/dbraw/zinc/15/75/44/374157544.db2.gz YLIUZRWENFNXMA-QMMMGPOBSA-N -2 3 292.287 1.909 40 0 biogenic,in-vitro CDABHL Cc1nc(CCc2ccccc2)[n-]c(=O)c1CC(=O)[O-] ZINC000048772745 260201643 /nfs/dbraw/zinc/20/16/43/260201643.db2.gz TXFHWIZVRLGZQO-UHFFFAOYSA-N -2 3 272.304 1.491 40 0 CDABHL COc1cccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000050103004 357229932 /nfs/dbraw/zinc/22/99/32/357229932.db2.gz DFVMHGRIEHCBQT-UHFFFAOYSA-N -2 3 260.249 1.068 40 0 CDABHL CCCCN(C)C(=O)CSc1nc([O-])c(CC)c(=O)[n-]1 ZINC000013453626 366468808 /nfs/dbraw/zinc/46/88/08/366468808.db2.gz GODOBHJXADVCRZ-UHFFFAOYSA-N -2 3 299.396 1.389 40 0 CDABHL O=C([O-])Cc1cnc(COc2ccc(Cl)cc2)[n-]c1=O ZINC000049468621 357217085 /nfs/dbraw/zinc/21/70/85/357217085.db2.gz UBWXFIJQBUHSEG-UHFFFAOYSA-N -2 3 294.694 1.629 40 0 CDABHL CCOc1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000225009461 359544184 /nfs/dbraw/zinc/54/41/84/359544184.db2.gz XHMUDHHWRWDXNC-UHFFFAOYSA-N -2 3 274.276 1.458 40 0 CDABHL CC(C)CC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000020567215 171255308 /nfs/dbraw/zinc/25/53/08/171255308.db2.gz XJRSLFOBPRQUKL-UHFFFAOYSA-N -2 3 289.328 1.848 40 0 CDABHL CCCCNC(=O)CSc1nc([O-])c(CCC)c(=O)[n-]1 ZINC000013453649 366468776 /nfs/dbraw/zinc/46/87/76/366468776.db2.gz LSTKCYZYOXGDBK-UHFFFAOYSA-N -2 3 299.396 1.436 40 0 CDABHL Cc1ccc(-c2ncc(CC(=O)[O-])c(=O)[n-]2)cc1C ZINC000049468571 357215872 /nfs/dbraw/zinc/21/58/72/357215872.db2.gz DOKGTZQQFDTBGQ-UHFFFAOYSA-N -2 3 258.277 1.681 40 0 CDABHL COc1ccc(-c2ncc(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000022123978 171353698 /nfs/dbraw/zinc/35/36/98/171353698.db2.gz LPQLBADWYAYIFA-UHFFFAOYSA-N -2 3 260.249 1.073 40 0 CDABHL Cc1nc(-c2cccc(F)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000041084638 357021282 /nfs/dbraw/zinc/02/12/82/357021282.db2.gz WPNAEXRCBNSYGR-UHFFFAOYSA-N -2 3 262.240 1.512 40 0 CDABHL COc1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1Cl ZINC000225009712 359544027 /nfs/dbraw/zinc/54/40/27/359544027.db2.gz DVUBQWMSJMXXMH-UHFFFAOYSA-N -2 3 294.694 1.721 40 0 CDABHL O=C([O-])[C@@H]1CCc2nc(-c3ccccc3)[n-]c(=O)c2C1 ZINC000212888012 304129324 /nfs/dbraw/zinc/12/93/24/304129324.db2.gz OUYSUHCTDFAIIX-SNVBAGLBSA-N -2 3 270.288 1.626 40 0 CDABHL COc1cccc(CNCCCC(=O)[O-])c1OCC(=O)[O-] ZINC000062716960 392802325 /nfs/dbraw/zinc/80/23/25/392802325.db2.gz DCFRIWPBHUZPMZ-UHFFFAOYSA-N -2 3 297.307 1.113 40 0 CDABHL COc1c([O-])c(CC(=O)[O-])cc2ccc(=O)oc21 ZINC000077285310 177248351 /nfs/dbraw/zinc/24/83/51/177248351.db2.gz GTNVEZOXYSMNTC-UHFFFAOYSA-N -2 3 250.206 1.134 40 0 in-vitro CDABHL O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccccc2[O-])[C@H]2C=C[C@@H]1C2 ZINC000071792706 176263301 /nfs/dbraw/zinc/26/33/01/176263301.db2.gz ZSIOTNRWXQEMDQ-ZFWZSOMGSA-N -2 3 273.288 1.854 40 0 CDABHL CCC[C@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000021802744 356587203 /nfs/dbraw/zinc/58/72/03/356587203.db2.gz SICOUTICGILSRF-QMMMGPOBSA-N -2 3 289.328 1.991 40 0 CDABHL Cc1nc(Cc2ccc(F)cc2)[n-]c(=O)c1CC(=O)[O-] ZINC000041084631 358839014 /nfs/dbraw/zinc/83/90/14/358839014.db2.gz XIOAIZIYEOBHES-UHFFFAOYSA-N -2 3 276.267 1.435 40 0 CDABHL O=C1[N-]C(=O)[C@@H](Cc2ccc([O-])c(Cl)c2)S1 ZINC000218823984 375905004 /nfs/dbraw/zinc/90/50/04/375905004.db2.gz QFSGTRPBSKGWQI-MRVPVSSYSA-N -2 3 257.698 1.940 40 0 CDABHL CC(C)N1CSC(=S)[N-]CC[N-]C(=S)SC1 ZINC000018213442 390225452 /nfs/dbraw/zinc/22/54/52/390225452.db2.gz WDUPVNNXNIHECX-UHFFFAOYSA-N -2 3 295.524 1.841 40 0 CDABHL O=C(CCP(=O)([O-])[O-])c1c[nH]c2ccccc12 ZINC000001602651 355941333 /nfs/dbraw/zinc/94/13/33/355941333.db2.gz KWHDGYUAPRBMDF-UHFFFAOYSA-N -2 3 253.194 1.918 40 0 CDABHL O=C([O-])CCc1c([O-])nc(-c2ccccc2)[n-]c1=O ZINC000225007410 359544200 /nfs/dbraw/zinc/54/42/00/359544200.db2.gz AVTDPNFYWHOCCD-UHFFFAOYSA-N -3 3 260.249 1.160 40 0 CDABHL COc1ccc(C=Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000226100690 359647700 /nfs/dbraw/zinc/64/77/00/359647700.db2.gz YGNAOGDDTYIHPL-QPJJXVBHSA-N -2 3 272.260 1.647 40 0 CDABHL O=C([O-])Cc1cnc(COc2ccccc2Cl)[n-]c1=O ZINC000049468617 357217203 /nfs/dbraw/zinc/21/72/03/357217203.db2.gz WAAAJUZUCYSVPV-UHFFFAOYSA-N -2 3 294.694 1.629 40 0 CDABHL C[C@@H](NCc1cnc(-c2cccs2)nc1)P(=O)([O-])[O-] ZINC000218773979 375894708 /nfs/dbraw/zinc/89/47/08/375894708.db2.gz BDBGFGSIJDHOPY-QMMMGPOBSA-N -2 3 299.292 1.818 40 0 CDABHL O=C([O-])[C@]12CC1=C([O-])c1cc(Br)ccc1O2 ZINC000085392663 304216000 /nfs/dbraw/zinc/21/60/00/304216000.db2.gz VLFFQHDNHMCSMJ-CPCISQLKSA-N -2 3 283.077 1.868 40 0 CDABHL Nc1ccc(S(=O)(=O)[N-]c2ccc([O-])cn2)cc1 ZINC000005138942 170069943 /nfs/dbraw/zinc/06/99/43/170069943.db2.gz XMCHHHBDBWYWSU-UHFFFAOYSA-N -2 3 265.294 1.170 40 0 CDABHL O=C1CCc2c1cc([O-])c1ccc(S(=O)(=O)[O-])cc21 ZINC000001703954 355949091 /nfs/dbraw/zinc/94/90/91/355949091.db2.gz VBWAWINEMOJDDB-UHFFFAOYSA-N -2 3 278.285 1.921 40 0 CDABHL COc1ccc(-c2nc(C(=O)[O-])cc(=O)[n-]2)cc1OC ZINC000049470061 357217237 /nfs/dbraw/zinc/21/72/37/357217237.db2.gz GIBHXJWOLHFEDJ-UHFFFAOYSA-N -2 3 276.248 1.152 40 0 CDABHL COc1ccc(-c2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1 ZINC000223446742 359426596 /nfs/dbraw/zinc/42/65/96/359426596.db2.gz YLRZGGWAMXASBB-UHFFFAOYSA-N -2 3 274.276 1.463 40 0 CDABHL COc1ccc([O-])c(C(=O)N2C[C@@H](C(=O)[O-])CC[C@@H]2C)c1 ZINC000263488737 370554215 /nfs/dbraw/zinc/55/42/15/370554215.db2.gz IANYQNAREAYVLV-UWVGGRQHSA-N -2 3 293.319 1.726 40 0 CDABHL O=C(Nc1cccc(Cl)c1)Nc1nc([O-])cc(=O)[n-]1 ZINC000016399005 356437936 /nfs/dbraw/zinc/43/79/36/356437936.db2.gz HRDLARQSSIREPH-UHFFFAOYSA-N -2 3 280.671 1.773 40 0 CDABHL Cc1cc(C)c(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1C ZINC000225009238 359544050 /nfs/dbraw/zinc/54/40/50/359544050.db2.gz UEBYHDXBXXRRJU-UHFFFAOYSA-N -2 3 272.304 1.984 40 0 CDABHL COc1ccc(Cc2c([O-])nc[n-]c2=O)cc1OC ZINC000016227469 356434949 /nfs/dbraw/zinc/43/49/49/356434949.db2.gz KKIQNQBNLGFBRU-UHFFFAOYSA-N -2 3 262.265 1.084 40 0 CDABHL O=C([O-])c1cc(=O)[n-]c(Cc2ccc(Cl)cc2)n1 ZINC000049470081 357217683 /nfs/dbraw/zinc/21/76/83/357217683.db2.gz YBVDKAKFTMNYFD-UHFFFAOYSA-N -2 3 264.668 1.712 40 0 CDABHL O=C([O-])Cc1cnc(Cc2ccc(F)cc2)[n-]c1=O ZINC000216634108 398205962 /nfs/dbraw/zinc/20/59/62/398205962.db2.gz KOVBQBOYFBZXSM-UHFFFAOYSA-N -2 3 262.240 1.127 40 0 CDABHL O=S(=O)([N-]c1ccccn1)c1cccc([O-])c1 ZINC000019733709 356497677 /nfs/dbraw/zinc/49/76/77/356497677.db2.gz PLLMASXONAHTNJ-UHFFFAOYSA-N -2 3 250.279 1.588 40 0 CDABHL CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)P(=O)([O-])[O-] ZINC000026285363 356690263 /nfs/dbraw/zinc/69/02/63/356690263.db2.gz LTURRDJSRGJURB-VHSXEESVSA-N -2 3 280.305 1.026 40 0 CDABHL Cc1ccc(C)c(Cc2ncc(C(=O)[O-])c(=O)[n-]2)c1 ZINC000084609474 358238993 /nfs/dbraw/zinc/23/89/93/358238993.db2.gz UCLGEQBKNYWWRM-UHFFFAOYSA-N -2 3 258.277 1.676 40 0 CDABHL O=C([O-])C(F)(F)[S@@](=O)c1nc2ccccc2[n-]1 ZINC000217576171 189710634 /nfs/dbraw/zinc/71/06/34/189710634.db2.gz PEZDTGHTXPERDL-KRWDZBQOSA-N -2 3 260.221 1.348 40 0 CDABHL O=C([O-])[C@@]12CC1=C([O-])c1cc(Br)ccc1O2 ZINC000103702446 545496807 /nfs/dbraw/zinc/49/68/07/545496807.db2.gz VLFFQHDNHMCSMJ-WRWORJQWSA-N -2 3 283.077 1.868 40 0 CDABHL CN(C)c1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1 ZINC000001648152 355944225 /nfs/dbraw/zinc/94/42/25/355944225.db2.gz LRPIENHBUQIGPP-UHFFFAOYSA-N -2 3 267.306 1.858 40 0 CDABHL CC(=O)c1c([O-])cc(C)n(-c2ccccc2[O-])c1=O ZINC000016769692 366913959 /nfs/dbraw/zinc/91/39/59/366913959.db2.gz NUWLDSUARLBGLT-UHFFFAOYSA-N -2 3 259.261 1.760 40 0 CDABHL COc1ccc([O-])c(C(=O)N2CCC(CC(=O)[O-])CC2)c1 ZINC000110300663 186290678 /nfs/dbraw/zinc/29/06/78/186290678.db2.gz AATHCBXNJGGAPL-UHFFFAOYSA-N -2 3 293.319 1.728 40 0 CDABHL COCCNC(=S)Nc1ccc(C(=O)[O-])cc1[O-] ZINC000408586664 356006008 /nfs/dbraw/zinc/00/60/08/356006008.db2.gz PODNVKZDFZHENA-UHFFFAOYSA-N -2 3 270.310 1.023 40 0 CDABHL O=C1[N-]C(=O)/C(=C\c2ccc([O-])c(Br)c2)N1 ZINC000100289280 280278389 /nfs/dbraw/zinc/27/83/89/280278389.db2.gz XVZYUOXRDBSMPD-QPJJXVBHSA-N -2 3 283.081 1.335 40 0 CDABHL CC(=O)c1ccc([O-])c(I)c1[O-] ZINC000006822334 170246442 /nfs/dbraw/zinc/24/64/42/170246442.db2.gz JHTYTCIQMRHXMP-UHFFFAOYSA-N -2 3 278.045 1.905 40 0 CDABHL COc1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1OC ZINC000020134329 171021789 /nfs/dbraw/zinc/02/17/89/171021789.db2.gz MXQJKEOPUKVZDZ-UHFFFAOYSA-N -2 3 290.275 1.076 40 0 CDABHL O=S(=O)(c1cccc([O-])c1)c1cccc([O-])c1 ZINC000021983964 171344800 /nfs/dbraw/zinc/34/48/00/171344800.db2.gz OQYYLPLRBBDFLA-UHFFFAOYSA-N -2 3 250.275 1.931 40 0 CDABHL CCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000003019418 355992163 /nfs/dbraw/zinc/99/21/63/355992163.db2.gz WACRLVJWHNQPAM-UHFFFAOYSA-N -2 3 275.301 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