smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)O[C@@H]2CC(C)=CC[C@@]3(C)CC[C@](O)(C(C)C)[C@@H]23)ccc1[O-] ZINC000005757687 204149755 /nfs/dbraw/zinc/14/97/55/204149755.db2.gz YEQVRBJRNFLOQJ-VAPSRWTKSA-N -1 3 388.504 4.470 1 0 GIAFHM O=S(=O)([N-][C@@H]1[C@@H]2CC[C@H]1Cc1cccc(F)c1C2)c1ccc(Cl)s1 ZINC000038140962 205035661 /nfs/dbraw/zinc/03/56/61/205035661.db2.gz YTBSSZLYKCFJCT-JKDFXYPNSA-N -1 3 385.913 4.013 1 0 GIAFHM Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)c1ccccc1[O-])C1CCCCC1 ZINC000071341298 205282868 /nfs/dbraw/zinc/28/28/68/205282868.db2.gz PABSTEZRMVQWFB-NRFANRHFSA-N -1 3 380.488 4.326 1 0 GIAFHM CCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc([O-])c(Cl)cc2CCN1C ZINC000045370120 205096558 /nfs/dbraw/zinc/09/65/58/205096558.db2.gz VOTBDUBBSJTEPA-PZJWPPBQSA-N -1 3 399.922 4.122 1 0 GIAFHM Cc1cccc(C)c1NC(=O)[C@H](NC(=O)c1ccccc1[O-])C1CCCCC1 ZINC000071341297 205284233 /nfs/dbraw/zinc/28/42/33/205284233.db2.gz PABSTEZRMVQWFB-OAQYLSRUSA-N -1 3 380.488 4.326 1 0 GIAFHM CCn1ccc2cc(-c3cnc(N)nc3-c3cc(OC)c(OC)cc3[O-])ccc21 ZINC000071318711 205280708 /nfs/dbraw/zinc/28/07/08/205280708.db2.gz MLOKUIFDWMLGJL-UHFFFAOYSA-N -1 3 390.443 4.090 1 0 GIAFHM O=C1NCCN1c1ccc(S(=O)(=O)[N-]c2ccc(C3CCCCC3)cc2)cc1 ZINC000073140690 205355281 /nfs/dbraw/zinc/35/52/81/205355281.db2.gz BKYUZTJYARKILZ-UHFFFAOYSA-N -1 3 399.516 4.065 1 0 GIAFHM CCC(CC)CN1C(=O)S/C(=C\c2cc(N)c([O-])c(C(F)(F)F)c2)C1=O ZINC000084672235 205397960 /nfs/dbraw/zinc/39/79/60/205397960.db2.gz NGIRSFFIDMTVOT-QPEQYQDCSA-N -1 3 388.411 4.466 1 0 GIAFHM CC(C)CCc1nc(C2=NS(=O)(=O)c3ccccc32)c([O-])c2ccccc21 ZINC000040875268 205073979 /nfs/dbraw/zinc/07/39/79/205073979.db2.gz YMOTYJFZIJJXGX-UHFFFAOYSA-N -1 3 380.469 4.069 1 0 GIAFHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1ccsc1 ZINC000058591304 205176092 /nfs/dbraw/zinc/17/60/92/205176092.db2.gz ZASNKCQMORAXHL-UHFFFAOYSA-N -1 3 392.889 4.455 1 0 GIAFHM CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)Oc3c4c(cc([O-])c3C[C@@H]12)C(=O)OC4 ZINC000071318700 222180550 /nfs/dbraw/zinc/18/05/50/222180550.db2.gz YHFZNBXTQFHWGR-TXKCWOHGSA-N -1 3 384.472 4.178 1 0 GIAFHM C[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000028820574 581097762 /nfs/dbraw/zinc/09/77/62/581097762.db2.gz HQGRCFOENHIIQG-NSHDSACASA-N -1 3 383.300 4.384 1 0 GIAFHM O=C(c1ccc([O-])cc1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc(O)cc1 ZINC000000596587 203840330 /nfs/dbraw/zinc/84/03/30/203840330.db2.gz HJJOEFXQLUXTPC-HSZRJFAPSA-N -1 3 384.435 4.367 1 0 GIAFHM CN1CCc2cc(Cl)c([O-])cc2[C@H]2c3cccc(N4CCCC4=O)c3CC[C@@H]21 ZINC000045365727 205095274 /nfs/dbraw/zinc/09/52/74/205095274.db2.gz XVAIBFITQWHLML-NZQKXSOJSA-N -1 3 396.918 4.107 1 0 GIAFHM COc1ccc(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)c([O-])c1 ZINC000013311972 291138567 /nfs/dbraw/zinc/13/85/67/291138567.db2.gz HVEWGSVMGTYARC-UHFFFAOYSA-N -1 3 380.396 4.367 1 0 biogenic,in-vitro GIAFHM Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(C)C(=O)c1ccccc1[O-] ZINC000000994939 206339478 /nfs/dbraw/zinc/33/94/78/206339478.db2.gz NKELUWMWZWKVOB-JOCHJYFZSA-N -1 3 388.467 4.461 1 0 GIAFHM COc1cc(CCc2ccc(NC(=O)c3ccc(C)cc3[O-])cc2)ccc1O ZINC000028014933 207332717 /nfs/dbraw/zinc/33/27/17/207332717.db2.gz DPILTSFMZDRXQA-UHFFFAOYSA-N -1 3 377.440 4.452 1 0 GIAFHM O=C(Nc1ccccc1)c1[n-]nc(NC(=O)c2ccccc2Cl)c1Cl ZINC000028711972 207346266 /nfs/dbraw/zinc/34/62/66/207346266.db2.gz HXNZYKWRQNGIIW-UHFFFAOYSA-N -1 3 375.215 4.221 1 0 GIAFHM O=C(Nc1ccccc1)c1n[n-]c(NC(=O)c2ccccc2Cl)c1Cl ZINC000028711972 207346268 /nfs/dbraw/zinc/34/62/68/207346268.db2.gz HXNZYKWRQNGIIW-UHFFFAOYSA-N -1 3 375.215 4.221 1 0 GIAFHM C[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000028820541 207348306 /nfs/dbraw/zinc/34/83/06/207348306.db2.gz CCHLSFVEQIXFHR-NSHDSACASA-N -1 3 383.300 4.384 1 0 GIAFHM C[C@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000028820576 207348718 /nfs/dbraw/zinc/34/87/18/207348718.db2.gz HQGRCFOENHIIQG-LLVKDONJSA-N -1 3 383.300 4.384 1 0 GIAFHM COc1ccccc1-c1nnc([N-]C(=O)c2cnc3c(C)csc3c2)s1 ZINC000072323064 222226292 /nfs/dbraw/zinc/22/62/92/222226292.db2.gz ZECGEDOOUWVLDK-UHFFFAOYSA-N -1 3 382.470 4.384 2 0 GIAFHM COc1ccc([C@H]2CC(=O)c3c([O-])cc(OCc4ccccc4)cc3O2)cc1O ZINC000095561853 208233160 /nfs/dbraw/zinc/23/31/60/208233160.db2.gz CDVCUUPVBSIPQT-OAQYLSRUSA-N -1 3 392.407 4.392 1 0 GIAFHM COc1cc2cc3c(c([O-])c2c(O)c1C=CC(C)C)C(=O)C[C@@](C)(OC(C)=O)C3 ZINC000001578517 206260408 /nfs/dbraw/zinc/26/04/08/206260408.db2.gz KICSREDCVHEFSG-YQTDCCHMSA-N -1 3 398.455 4.380 1 0 GIAFHM COc1cc2cc3c(c(O)c2c([O-])c1C=CC(C)C)C(=O)C[C@@](C)(OC(C)=O)C3 ZINC000001578517 206260413 /nfs/dbraw/zinc/26/04/13/206260413.db2.gz KICSREDCVHEFSG-YQTDCCHMSA-N -1 3 398.455 4.380 1 0 GIAFHM Cc1ccc(CNC(=O)c2ccc3c(c2)[n-]c(-c2ccc(C)cc2)c(O)c3=O)cc1 ZINC000015952300 207069544 /nfs/dbraw/zinc/06/95/44/207069544.db2.gz SKXWAJCAKXURHC-UHFFFAOYSA-N -1 3 398.462 4.448 3 0 GIAFHM O=C(Oc1cc([O-])c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O)c1cccs1 ZINC000095597327 208237279 /nfs/dbraw/zinc/23/72/79/208237279.db2.gz DNSQKVVWWFMFHO-INIZCTEOSA-N -1 3 382.393 4.085 1 0 GIAFHM CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc(=O)o[n-]2)=N1 ZINC000095605836 222359726 /nfs/dbraw/zinc/35/97/26/222359726.db2.gz XREOSEVJCQGCHE-KRWDZBQOSA-N -1 3 396.878 4.084 1 0 in-vitro GIAFHM CSC[C@H](c1nccc2c1[nH]c1ccc([O-])c(Br)c12)N(C)C ZINC000015209766 206262533 /nfs/dbraw/zinc/26/25/33/206262533.db2.gz UXXSAQIRPRDAQT-LLVKDONJSA-N -1 3 380.311 4.150 1 0 GIAFHM CCc1c2[nH]cccc-2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029050713 207355121 /nfs/dbraw/zinc/35/51/21/207355121.db2.gz DJLLOPXCLRKKSC-HXUWFJFHSA-N -1 3 396.454 4.036 1 0 GIAFHM CCc1c2[nH]cccc-2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029050713 207355128 /nfs/dbraw/zinc/35/51/28/207355128.db2.gz DJLLOPXCLRKKSC-HXUWFJFHSA-N -1 3 396.454 4.036 1 0 GIAFHM C[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000028820570 207347915 /nfs/dbraw/zinc/34/79/15/207347915.db2.gz KDBXYNSMRDJJFO-NSHDSACASA-N -1 3 383.300 4.384 1 0 GIAFHM CC(C)(C)c1cc(N2CCC(=O)NC2=O)cc(C(=O)Nc2ccccc2)c1[O-] ZINC000096926926 136187801 /nfs/dbraw/zinc/18/78/01/136187801.db2.gz OIYITWKGBSBCHW-UHFFFAOYSA-N -1 3 381.432 4.229 1 0 GIAFHM COc1ccc(CCC2c3cccc([O-])c3C(=O)c3c(O)cccc32)cc1OC ZINC000026960704 207321013 /nfs/dbraw/zinc/32/10/13/207321013.db2.gz QKMNQJAZEROTGX-UHFFFAOYSA-N -1 3 390.435 4.424 1 0 GIAFHM C[C@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000028820565 207347954 /nfs/dbraw/zinc/34/79/54/207347954.db2.gz XLEUFSHNHMJSFP-LLVKDONJSA-N -1 3 383.300 4.384 1 0 GIAFHM Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CCCCC2 ZINC000029328017 207361209 /nfs/dbraw/zinc/36/12/09/207361209.db2.gz XZDKLLKYHXAZLS-UHFFFAOYSA-N -1 3 384.487 4.356 1 0 GIAFHM Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CCCCC2 ZINC000029328017 207361215 /nfs/dbraw/zinc/36/12/15/207361215.db2.gz XZDKLLKYHXAZLS-UHFFFAOYSA-N -1 3 384.487 4.356 1 0 GIAFHM CN1CC=C(c2c(=O)cc([O-])c3c(O)cc(-c4ccccc4Cl)oc2-3)CC1 ZINC000025993670 207309283 /nfs/dbraw/zinc/30/92/83/207309283.db2.gz GGZGPKVZYAMQPV-UHFFFAOYSA-N -1 3 383.831 4.244 1 0 GIAFHM C[C@@H]1CN(c2ccccc2Sc2ccc(Cl)cc2)[C@@H](C)CN1CC(=O)[O-] ZINC000028362676 207341368 /nfs/dbraw/zinc/34/13/68/207341368.db2.gz JWJRJOKVXACSQY-CABCVRRESA-N -1 3 390.936 4.475 1 0 GIAFHM C[C@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000028820569 207348687 /nfs/dbraw/zinc/34/86/87/207348687.db2.gz QJYSVKVIDJLNSU-LLVKDONJSA-N -1 3 383.300 4.384 1 0 GIAFHM O=C1[N-]C2=Nc3ccccc3N(Cc3nc4ccccc4[nH]3)C2=Nc2ccccc21 ZINC000095559997 136182017 /nfs/dbraw/zinc/18/20/17/136182017.db2.gz HIYZSHODGJUCGU-UHFFFAOYSA-N -1 3 392.422 4.087 1 0 GIAFHM COc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)ccc1[O-] ZINC000014956452 291137752 /nfs/dbraw/zinc/13/77/52/291137752.db2.gz YEQVRBJRNFLOQJ-BAMDZGJYSA-N -1 3 388.504 4.470 1 0 biogenic,in-vitro GIAFHM C[C@H]1CN(c2ccccc2Sc2ccc(Cl)cc2)[C@@H](C)CN1CC(=O)[O-] ZINC000028362683 207340448 /nfs/dbraw/zinc/34/04/48/207340448.db2.gz JWJRJOKVXACSQY-GJZGRUSLSA-N -1 3 390.936 4.475 1 0 GIAFHM CC[C@H](O)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029229660 207359184 /nfs/dbraw/zinc/35/91/84/207359184.db2.gz DWLLKAMTJGNQAT-JTQLQIEISA-N -1 3 397.378 4.111 1 0 GIAFHM COc1ccc(NCc2ccc(C(=O)Nc3ccccc3[O-])cc2)cc1OC ZINC000014970807 581100259 /nfs/dbraw/zinc/10/02/59/581100259.db2.gz BWIHVHAXBCNDLB-UHFFFAOYSA-N -1 3 378.428 4.274 1 0 GIAFHM CCc1c2[nH]cccc-2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029050708 207356048 /nfs/dbraw/zinc/35/60/48/207356048.db2.gz DJLLOPXCLRKKSC-FQEVSTJZSA-N -1 3 396.454 4.036 1 0 GIAFHM CCc1c2[nH]cccc-2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029050708 207356054 /nfs/dbraw/zinc/35/60/54/207356054.db2.gz DJLLOPXCLRKKSC-FQEVSTJZSA-N -1 3 396.454 4.036 1 0 GIAFHM CC[C@@H](O)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029229653 207357720 /nfs/dbraw/zinc/35/77/20/207357720.db2.gz DWLLKAMTJGNQAT-SNVBAGLBSA-N -1 3 397.378 4.111 1 0 GIAFHM [O-]c1csc(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@H]2c2ccco2)n1 ZINC000084670533 211171947 /nfs/dbraw/zinc/17/19/47/211171947.db2.gz BISDCCJIOMSJNZ-ZDUSSCGKSA-N -1 3 380.256 4.367 1 0 GIAFHM COc1ccc(-c2nnc([N-]C(=O)c3cnc4c(C)csc4c3)s2)cc1 ZINC000072323065 211090460 /nfs/dbraw/zinc/09/04/60/211090460.db2.gz MTHQQNWOTYAALF-UHFFFAOYSA-N -1 3 382.470 4.384 2 0 GIAFHM O=C(Cc1c[nH]c2ccccc12)C1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000013862183 210095906 /nfs/dbraw/zinc/09/59/06/210095906.db2.gz DRECSSKVEJPEHL-UHFFFAOYSA-N -1 3 383.403 4.067 1 0 GIAFHM O=[S@](Cc1cc(OCc2ccc(F)cc2)ccn1)c1nc2cscc2[n-]1 ZINC000013448741 210061031 /nfs/dbraw/zinc/06/10/31/210061031.db2.gz QPFWKHWHVRRWIO-SANMLTNESA-N -1 3 387.461 4.045 1 0 GIAFHM CCc1cscc1C[C@@H](NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] ZINC000096908801 211351231 /nfs/dbraw/zinc/35/12/31/211351231.db2.gz HZAJIGYQQWAXJJ-QGZVFWFLSA-N -1 3 390.936 4.331 1 0 GIAFHM COc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)[N-]C3=O)cc1 ZINC000013735549 210087100 /nfs/dbraw/zinc/08/71/00/210087100.db2.gz SNNZHOLVTLIFSO-UHFFFAOYSA-N -1 3 389.411 4.075 1 0 GIAFHM CC(=O)c1c(C)nc(C)cc1OCc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013826878 210094086 /nfs/dbraw/zinc/09/40/86/210094086.db2.gz LHXAGPCKQWWRNE-UHFFFAOYSA-N -1 3 399.454 4.327 1 0 GIAFHM CC(=O)c1c(C)nc(C)cc1OCc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013826878 210094088 /nfs/dbraw/zinc/09/40/88/210094088.db2.gz LHXAGPCKQWWRNE-UHFFFAOYSA-N -1 3 399.454 4.327 1 0 GIAFHM Cc1nc2[nH]ccc2c(Sc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000013744324 210088836 /nfs/dbraw/zinc/08/88/36/210088836.db2.gz RWWSATIOUARTAR-UHFFFAOYSA-N -1 3 385.456 4.265 1 0 GIAFHM Cc1nc2[nH]ccc2c(Sc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000013744324 210088839 /nfs/dbraw/zinc/08/88/39/210088839.db2.gz RWWSATIOUARTAR-UHFFFAOYSA-N -1 3 385.456 4.265 1 0 GIAFHM CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CF)[n-]c(=O)c12 ZINC000013585150 210071085 /nfs/dbraw/zinc/07/10/85/210071085.db2.gz MBRDAZJDCOJIES-UHFFFAOYSA-N -1 3 393.658 4.260 1 0 GIAFHM Cc1sc(C)c2[n-]c([S@](=O)Cc3nccc(OC(C)C)c3Cl)nc12 ZINC000013448861 210061615 /nfs/dbraw/zinc/06/16/15/210061615.db2.gz ITSLELCXOCAZQO-DEOSSOPVSA-N -1 3 383.926 4.385 1 0 GIAFHM COc1ccc2c(c1)C(CC[N-]C(=O)C(F)(F)F)=C(Cc1ccccc1)C2 ZINC000013491252 210063734 /nfs/dbraw/zinc/06/37/34/210063734.db2.gz JDDDHXPCWLVPQC-UHFFFAOYSA-N -1 3 375.390 4.316 1 0 GIAFHM O=C(c1ccccc1)c1cc(-c2ccccc2)c(-c2ccccc2)[n-]c(=O)c1=O ZINC000001661046 209334860 /nfs/dbraw/zinc/33/48/60/209334860.db2.gz VUYBPQSUXPTOPI-UHFFFAOYSA-N -1 3 379.415 4.300 1 0 GIAFHM COc1ccc(-c2c(C)[nH]nc2-c2cc(Br)c(O)cc2[O-])cc1 ZINC000004617887 581097342 /nfs/dbraw/zinc/09/73/42/581097342.db2.gz HWWXFDOHQPTWIX-UHFFFAOYSA-N -1 3 375.222 4.234 1 0 GIAFHM O=C(Cc1ccc(Cl)cc1)C1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000013862151 210095506 /nfs/dbraw/zinc/09/55/06/210095506.db2.gz SSOKSAQOTXVRAL-UHFFFAOYSA-N -1 3 378.811 4.239 1 0 GIAFHM [O-]c1csc(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]2c2ccco2)n1 ZINC000084670534 211172921 /nfs/dbraw/zinc/17/29/21/211172921.db2.gz BISDCCJIOMSJNZ-CYBMUJFWSA-N -1 3 380.256 4.367 1 0 GIAFHM O=[S@@](Cc1cc(OCc2ccc(F)cc2)ccn1)c1nc2cscc2[n-]1 ZINC000013448744 210061787 /nfs/dbraw/zinc/06/17/87/210061787.db2.gz QPFWKHWHVRRWIO-AREMUKBSSA-N -1 3 387.461 4.045 1 0 GIAFHM COc1cc2c(c3oc(-c4ccc5c(c4)OCO5)c([O-])c(=O)c13)CCC(C)(C)O2 ZINC000001617167 209333971 /nfs/dbraw/zinc/33/39/71/209333971.db2.gz CFRTUWHTAHESBJ-UHFFFAOYSA-N -1 3 396.395 4.007 1 0 GIAFHM O=C(N[C@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1)c1ccccc1[O-] ZINC000071335190 211047740 /nfs/dbraw/zinc/04/77/40/211047740.db2.gz AIVTXGMGZMXUBO-IBGZPJMESA-N -1 3 380.831 4.155 1 0 GIAFHM CCn1ccc2cc(-c3cnc(N)nc3-c3ccc(OC)c(OC)c3[O-])ccc21 ZINC000071296688 211044281 /nfs/dbraw/zinc/04/42/81/211044281.db2.gz OAPQKKWKHDCVNE-UHFFFAOYSA-N -1 3 390.443 4.090 1 0 GIAFHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2)c(C)c1 ZINC000058590548 222053793 /nfs/dbraw/zinc/05/37/93/222053793.db2.gz MJSKDSUPUPCFKH-UHFFFAOYSA-N -1 3 395.484 4.060 1 0 GIAFHM COc1ccc([C@@H]2CC(=O)c3c([O-])cc(OCc4ccccc4)cc3O2)cc1O ZINC000095561852 222354357 /nfs/dbraw/zinc/35/43/57/222354357.db2.gz CDVCUUPVBSIPQT-NRFANRHFSA-N -1 3 392.407 4.392 1 0 GIAFHM CCCOc1ccc(-c2ccc(C)s2)cc1-c1nc2c(c(C)nn2C)c(=O)[n-]1 ZINC000013755588 581097767 /nfs/dbraw/zinc/09/77/67/581097767.db2.gz RUHZMCKGVNYCMP-UHFFFAOYSA-N -1 3 394.500 4.458 1 0 GIAFHM C[C@@H]1C(=O)c2ccc([O-])cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1 ZINC000012353836 221183556 /nfs/dbraw/zinc/18/35/56/221183556.db2.gz LSKIAVDUXFFGTG-MWTRTKDXSA-N -1 3 381.472 4.209 1 0 GIAFHM CCn1c2ccncc2c2cc([N-]S(=O)(=O)c3ccc(OC)cc3)ccc21 ZINC000064559355 222073988 /nfs/dbraw/zinc/07/39/88/222073988.db2.gz ODYNJAIJHKZQNC-UHFFFAOYSA-N -1 3 381.457 4.019 1 0 GIAFHM COc1cc([O-])c2c(c1Cc1ccccc1O)O[C@H](c1ccccc1)CC2=O ZINC000013327545 212117333 /nfs/dbraw/zinc/11/73/33/212117333.db2.gz YPZIHZGUQNBTAR-FQEVSTJZSA-N -1 3 376.408 4.404 1 0 GIAFHM Cc1sc(C)c2[n-]c([S@@](=O)Cc3nccc(OC(C)C)c3Cl)nc12 ZINC000013448864 221269276 /nfs/dbraw/zinc/26/92/76/221269276.db2.gz ITSLELCXOCAZQO-XMMPIXPASA-N -1 3 383.926 4.385 1 0 GIAFHM O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2[O-])c1CCO ZINC000000588785 212163459 /nfs/dbraw/zinc/16/34/59/212163459.db2.gz QESHSZWKJULSAR-UHFFFAOYSA-N -1 3 383.753 4.108 1 0 in-man GIAFHM O=C(N[C@@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1)c1ccccc1[O-] ZINC000071335188 222182830 /nfs/dbraw/zinc/18/28/30/222182830.db2.gz AIVTXGMGZMXUBO-LJQANCHMSA-N -1 3 380.831 4.155 1 0 GIAFHM CCS(=O)(=O)c1ccc2nc(C(=O)c3ccc(-c4ccccc4)cc3)[n-]c2c1 ZINC000095593139 222357832 /nfs/dbraw/zinc/35/78/32/222357832.db2.gz UPDAODXFBMJRPF-UHFFFAOYSA-N -1 3 390.464 4.255 1 0 GIAFHM O=S(=O)(c1c2cc(Cl)ccc2[n-]c1C1=NCCS1)c1ccccc1 ZINC000006581573 581102301 /nfs/dbraw/zinc/10/23/01/581102301.db2.gz STOLNPJKXCPOCG-UHFFFAOYSA-N -1 3 376.890 4.148 1 0 GIAFHM COc1cccc(Cn2c(C)c(CNCc3cccc(C)c3)c(C(=O)[O-])c2C)c1 ZINC000008614240 221047059 /nfs/dbraw/zinc/04/70/59/221047059.db2.gz XGWOSEOVWHXHTF-UHFFFAOYSA-N -1 3 392.499 4.458 1 0 aggregator GIAFHM O=C(c1ccccc1[O-])N1CCc2c3ccccc3n(Cc3ccc(O)cc3)c2C1 ZINC000014946248 221318651 /nfs/dbraw/zinc/31/86/51/221318651.db2.gz AKSNDKQKLRYZHT-UHFFFAOYSA-N -1 3 398.462 4.299 1 0 GIAFHM O=C(Oc1cc([O-])c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O)c1cccs1 ZINC000095597328 222357604 /nfs/dbraw/zinc/35/76/04/222357604.db2.gz DNSQKVVWWFMFHO-MRXNPFEDSA-N -1 3 382.393 4.085 1 0 GIAFHM O=C([O-])c1ccc2c(c1)/C(=C\CCN1CCSCC1)c1ccccc1CO2 ZINC000013455763 221269222 /nfs/dbraw/zinc/26/92/22/221269222.db2.gz KGCXCINACWOKMI-SWNXQHNESA-N -1 3 381.497 4.148 1 0 GIAFHM O=C(c1cccc([O-])c1)N1CCc2c3ccccc3n(Cc3ccc(O)cc3)c2C1 ZINC000014946249 221319639 /nfs/dbraw/zinc/31/96/39/221319639.db2.gz LWHRMBIWUGECPV-UHFFFAOYSA-N -1 3 398.462 4.299 1 0 GIAFHM Cc1ccc([C@H](NC(=O)c2ccccc2[O-])C(=O)Nc2c(C)cccc2C)s1 ZINC000071341703 222183034 /nfs/dbraw/zinc/18/30/34/222183034.db2.gz AHTURLVFIJHCLS-FQEVSTJZSA-N -1 3 394.496 4.489 1 0 in-vitro GIAFHM CCC1=NC(=O)N[C@@H](c2ccc([O-])c(F)c2)C1c1nc(C2CCCCC2)c[nH]1 ZINC000084603047 222318707 /nfs/dbraw/zinc/31/87/07/222318707.db2.gz FFUYQONVIRZCKY-IBGZPJMESA-N -1 3 384.455 4.477 1 0 GIAFHM