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]1CN(Cc2cc(F)c(F)cc2[O-])CCO1 ZINC001142508527 961465080 /nfs/dbraw/zinc/46/50/80/961465080.db2.gz BXMIWTTVMYQYQF-MRVPVSSYSA-N -1 1 243.253 1.891 20 10 BDCDMM COC(=O)CN(C)Cc1cc(F)c(F)cc1[O-] ZINC001142527087 964367401 /nfs/dbraw/zinc/36/74/01/964367401.db2.gz KHBOHZMWDXCJBE-UHFFFAOYSA-N -1 1 245.225 1.275 20 10 BDCDMM O=C1CN(Cc2cc(F)c(F)cc2[O-])CCO1 ZINC001142530341 964372708 /nfs/dbraw/zinc/37/27/08/964372708.db2.gz FCCZFTUQQRQWNH-UHFFFAOYSA-N -1 1 243.209 1.029 20 10 BDCDMM Cc1[nH]nnc1NCc1cc(F)cc(F)c1[O-] ZINC001203760623 966775573 /nfs/dbraw/zinc/77/55/73/966775573.db2.gz UDZYHTUKOZUXRZ-UHFFFAOYSA-N -1 1 240.213 1.709 20 10 BDCDMM CO[C@H]1CN(Cc2c([O-])cccc2F)C[C@@H]1F ZINC001137831774 967822453 /nfs/dbraw/zinc/82/24/53/967822453.db2.gz MTJUMQKBUGVRFQ-JQWIXIFHSA-N -1 1 243.253 1.700 20 10 BDCDMM O=C1CCN(Cc2cc(Cl)c([O-])cc2O)C1 ZINC001232267625 977987635 /nfs/dbraw/zinc/98/76/35/977987635.db2.gz JVJHGFUCTCCNIK-UHFFFAOYSA-N -1 1 241.674 1.526 20 10 BDCDMM O=C1CN(Cc2cc(Cl)c([O-])cc2O)C1 ZINC001232269082 977990027 /nfs/dbraw/zinc/99/00/27/977990027.db2.gz VGVRDYSAJOGKGM-UHFFFAOYSA-N -1 1 227.647 1.136 20 10 BDCDMM CC1(CO)CN(Cc2c([O-])ccc(F)c2F)C1 ZINC001233332362 978567221 /nfs/dbraw/zinc/56/72/21/978567221.db2.gz INOZLSBTNDWHRS-UHFFFAOYSA-N -1 1 243.253 1.485 20 10 BDCDMM COC(=O)CN(C)Cc1c([O-])ccc(F)c1F ZINC001233336140 978569073 /nfs/dbraw/zinc/56/90/73/978569073.db2.gz ZZUMYIRPGMXCFV-UHFFFAOYSA-N -1 1 245.225 1.275 20 10 BDCDMM O=C([O-])c1cnc(SCc2c[nH]nn2)s1 ZINC001602537656 979126816 /nfs/dbraw/zinc/12/68/16/979126816.db2.gz ZNERLOSSPGNOFG-UHFFFAOYSA-N -1 1 242.285 1.252 20 10 BDCDMM N=CNC(=O)c1ccc(O)c([O-])c1Cl ZINC001193236712 981278166 /nfs/dbraw/zinc/27/81/66/981278166.db2.gz OGZPTVPROCSINI-UHFFFAOYSA-N -1 1 214.608 1.088 20 10 BDCDMM CC(=O)OC1CN(Cc2cccc(F)c2[O-])C1 ZINC001138127412 990886775 /nfs/dbraw/zinc/88/67/75/990886775.db2.gz AEGHNXWSVDBDNT-UHFFFAOYSA-N -1 1 239.246 1.279 20 10 BDCDMM O=S(=O)(Nc1cc(F)c([O-])c(F)c1)C1CC1 ZINC001259275589 991935079 /nfs/dbraw/zinc/93/50/79/991935079.db2.gz KCLGLYNWPYNRFC-UHFFFAOYSA-N -1 1 249.238 1.575 20 10 BDCDMM O=S(=O)(Nc1cc(F)c([O-])cc1F)C1CC1 ZINC001259275942 991939535 /nfs/dbraw/zinc/93/95/35/991939535.db2.gz IOEAPIDUPYWUGG-UHFFFAOYSA-N -1 1 249.238 1.575 20 10 BDCDMM [O-]c1c(F)cccc1CN1CCn2cnnc2C1 ZINC000160241753 187301583 /nfs/dbraw/zinc/30/15/83/187301583.db2.gz PMTTUZVVFBMIIP-UHFFFAOYSA-N -1 1 248.261 1.139 20 10 BDCDMM Oc1c(F)cccc1C[N@@H+]1CCC[C@H](O)C1 ZINC000272292792 188026373 /nfs/dbraw/zinc/02/63/73/188026373.db2.gz OHCRMMVYPFWPRO-JTQLQIEISA-N -1 1 225.263 1.488 20 10 BDCDMM COC(=O)C(C)(C)[N@@H+](C)Cc1ccccc1O ZINC000770510839 585575322 /nfs/dbraw/zinc/57/53/22/585575322.db2.gz RNINLMIMCYFBBG-UHFFFAOYSA-N -1 1 237.299 1.776 20 10 BDCDMM O=C([N-]OC/C=C/Cl)C1=CC(=O)CS1 ZINC000812405319 586576203 /nfs/dbraw/zinc/57/62/03/586576203.db2.gz WERRBWZGDWQGIF-OWOJBTEDSA-N -1 1 233.676 1.868 20 10 BDCDMM O=C(c1c([O-])c(O)ccc1F)N1CC(F)C1 ZINC000828286683 587432109 /nfs/dbraw/zinc/43/21/09/587432109.db2.gz DSHFRVOQXYNNOK-UHFFFAOYSA-N -1 1 229.182 1.031 20 10 BDCDMM C[C@H](C[NH2+]Cc1c([O-])cccc1Cl)C(=O)[O-] ZINC000848638834 588403238 /nfs/dbraw/zinc/40/32/38/588403238.db2.gz WJVWAOAONRFAEE-SSDOTTSWSA-N -1 1 243.690 1.856 20 10 BDCDMM CC(=O)CN(C)Cc1c([O-])ccc(F)c1F ZINC001233332448 978567491 /nfs/dbraw/zinc/56/74/91/978567491.db2.gz LQZFENWVVPMBAP-UHFFFAOYSA-N -1 1 229.226 1.691 20 10 BDCDMM C=CS(=O)(=O)Nc1ccc([O-])c(F)c1F ZINC001198603006 982790147 /nfs/dbraw/zinc/79/01/47/982790147.db2.gz ROWBIGPKVVASLY-UHFFFAOYSA-N -1 1 235.211 1.556 20 10 BDCDMM CN(Cc1ncccn1)Cc1c([O-])cccc1F ZINC001137831610 990853949 /nfs/dbraw/zinc/85/39/49/990853949.db2.gz HIDMBAMMBFQIIG-UHFFFAOYSA-N -1 1 247.273 1.953 20 10 BDCDMM O=C1O[C@H]2C[C@@H]1N(Cc1cccc(F)c1[O-])C2 ZINC001138129506 990885954 /nfs/dbraw/zinc/88/59/54/990885954.db2.gz HTIANKZQJDFQBQ-WPRPVWTQSA-N -1 1 237.230 1.031 20 10 BDCDMM O=C1CCN(Cc2cccc(F)c2[O-])C[C@@H]1F ZINC001138128367 990886723 /nfs/dbraw/zinc/88/67/23/990886723.db2.gz FTMRALREBNWXIF-JTQLQIEISA-N -1 1 241.237 1.644 20 10 BDCDMM [O-]c1c(F)cccc1CN1CC2(CCO2)C1 ZINC001138128455 990887472 /nfs/dbraw/zinc/88/74/72/990887472.db2.gz LEFYCDFOGQEXRU-UHFFFAOYSA-N -1 1 223.247 1.506 20 10 BDCDMM CC(C)[N@@H+](CC(N)=O)Cc1cc(F)ccc1O ZINC000179885584 385498138 /nfs/dbraw/zinc/49/81/38/385498138.db2.gz GZUTVFSACQDVHW-UHFFFAOYSA-N -1 1 240.278 1.227 20 10 BDCDMM CC[C@H](C)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000276782994 171336023 /nfs/dbraw/zinc/33/60/23/171336023.db2.gz ZRUNTPNMZPRFCF-LURJTMIESA-N -1 1 227.235 1.765 20 10 BDCDMM CC(C)OCCO[N-]C(=O)C1=CC(=O)CS1 ZINC000812806174 586586726 /nfs/dbraw/zinc/58/67/26/586586726.db2.gz RGAKFQROEJOSRA-UHFFFAOYSA-N -1 1 245.300 1.540 20 10 BDCDMM Nc1ccc(C=C2SC(=S)[N-]C2=O)cn1 ZINC000821022480 587088954 /nfs/dbraw/zinc/08/89/54/587088954.db2.gz RMKQHDRXVHUSRT-UTCJRWHESA-N -1 1 237.309 1.153 20 10 BDCDMM O=C([O-])NCC[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000834243847 587750064 /nfs/dbraw/zinc/75/00/64/587750064.db2.gz PALICIDPHXGDCV-UHFFFAOYSA-N -1 1 244.678 1.403 20 10 BDCDMM C[C@@H](C[NH2+]Cc1c([O-])cccc1Cl)C(=O)[O-] ZINC000848638835 588403418 /nfs/dbraw/zinc/40/34/18/588403418.db2.gz WJVWAOAONRFAEE-ZETCQYMHSA-N -1 1 243.690 1.856 20 10 BDCDMM C[C@@H]1CCN1C(=O)c1c([O-])c(O)ccc1F ZINC000881481818 591211967 /nfs/dbraw/zinc/21/19/67/591211967.db2.gz JRLFBYNEHGBPTB-ZCFIWIBFSA-N -1 1 225.219 1.471 20 10 BDCDMM C[C@H]([NH2+]Cc1cc(Cl)ccc1[O-])C(=O)[O-] ZINC000049354031 597303153 /nfs/dbraw/zinc/30/31/53/597303153.db2.gz ZLYASCUGZWQAMC-LURJTMIESA-N -1 1 229.663 1.608 20 10 BDCDMM CCOC(=O)CN(C)Cc1cccc(F)c1[O-] ZINC000272214312 642940250 /nfs/dbraw/zinc/94/02/50/642940250.db2.gz AYEWQECVIJICKE-UHFFFAOYSA-N -1 1 241.262 1.526 20 10 BDCDMM O=C([O-])c1ccc(O)c(CN2CC[C@@H](F)C2)c1 ZINC001231560270 977626937 /nfs/dbraw/zinc/62/69/37/977626937.db2.gz DWKREVOQQHJVHI-SNVBAGLBSA-N -1 1 239.246 1.634 20 10 BDCDMM CC(=O)c1cc(O)c([O-])cc1OC1CC(=O)C1 ZINC001234477535 978846113 /nfs/dbraw/zinc/84/61/13/978846113.db2.gz TWCMDWIXMQGHAN-UHFFFAOYSA-N -1 1 236.223 1.411 20 10 BDCDMM CC[N@@H+](CC(=O)[O-])Cc1cc(F)c(F)cc1[O-] ZINC001605415771 979869485 /nfs/dbraw/zinc/86/94/85/979869485.db2.gz RKKDEAHNIVBJKO-UHFFFAOYSA-N -1 1 245.225 1.577 20 10 BDCDMM [O-]c1cccc(F)c1CN1C[C@H]2C[C@@H](C1)O2 ZINC001137838453 990855616 /nfs/dbraw/zinc/85/56/16/990855616.db2.gz AGYQHQLBSZSNFH-DTORHVGOSA-N -1 1 223.247 1.504 20 10 BDCDMM CC(C)CS(=O)(=O)[N-]c1cccc(O)c1O ZINC001259884470 992010387 /nfs/dbraw/zinc/01/03/87/992010387.db2.gz CSGHSDIXQLVJGD-UHFFFAOYSA-N -1 1 245.300 1.496 20 10 BDCDMM Cc1cc([O-])c(C[NH2+][C@H](C)C(=O)[O-])cc1Cl ZINC001574697210 992889550 /nfs/dbraw/zinc/88/95/50/992889550.db2.gz GGSAQLNJDXUXAH-SSDOTTSWSA-N -1 1 243.690 1.917 20 10 BDCDMM CCN(Cc1nc(=O)[n-][nH]1)c1ccc(OC)cc1 ZINC000271663831 351426283 /nfs/dbraw/zinc/42/62/83/351426283.db2.gz YLZJCRFGXNHDNW-UHFFFAOYSA-N -1 1 248.286 1.133 20 10 BDCDMM CC1(C)C[C@@H]1NC(=O)c1c(F)ccc(O)c1[O-] ZINC000294886035 352387124 /nfs/dbraw/zinc/38/71/24/352387124.db2.gz QLDKYUILGSNPHD-QMMMGPOBSA-N -1 1 239.246 1.765 20 10 BDCDMM COC(=O)[C@@H](C)N(C)Cc1cccc(F)c1[O-] ZINC000280809312 385607963 /nfs/dbraw/zinc/60/79/63/385607963.db2.gz JCBSROVPRKDYLX-MRVPVSSYSA-N -1 1 241.262 1.525 20 10 BDCDMM C[N@H+]1CCC[C@@H]1CNC(=O)C1=CC(=O)CS1 ZINC000732277086 584935505 /nfs/dbraw/zinc/93/55/05/584935505.db2.gz DXWNMJLVZKENAH-MRVPVSSYSA-N -1 1 240.328 1.278 20 10 BDCDMM CCOc1ccc(CNCc2ncc[nH]2)c(O)c1 ZINC000877672377 590389430 /nfs/dbraw/zinc/38/94/30/590389430.db2.gz DAGKHJGKKIEZFN-UHFFFAOYSA-N -1 1 247.298 1.804 20 10 BDCDMM O=C(NC1CSC1)c1c(F)ccc(O)c1[O-] ZINC000880729857 591131013 /nfs/dbraw/zinc/13/10/13/591131013.db2.gz INDRRZLERFPLGQ-UHFFFAOYSA-N -1 1 243.259 1.082 20 10 BDCDMM C[N@@H+](CC(=O)[O-])Cc1c(O)cccc1Cl ZINC000133835056 591861545 /nfs/dbraw/zinc/86/15/45/591861545.db2.gz JPOAUXKMSFXROM-UHFFFAOYSA-N -1 1 229.663 1.562 20 10 BDCDMM C[N@@H+](CC(=O)[O-])Cc1c([O-])cccc1Cl ZINC000133835056 591861552 /nfs/dbraw/zinc/86/15/52/591861552.db2.gz JPOAUXKMSFXROM-UHFFFAOYSA-N -1 1 229.663 1.562 20 10 BDCDMM O=c1[n-]nc(CSc2nccs2)s1 ZINC000306505935 635968029 /nfs/dbraw/zinc/96/80/29/635968029.db2.gz GCUYYZQUFYWVLT-UHFFFAOYSA-N -1 1 231.327 1.580 20 10 BDCDMM Cc1[nH][n-]c(=O)c1Sc1ncc(Cl)s1 ZINC000918096833 642169611 /nfs/dbraw/zinc/16/96/11/642169611.db2.gz YHCJCWSEFBTHTQ-RXMQYKEDSA-N -1 1 247.732 1.763 20 10 BDCDMM CC(=O)CN(C)Cc1cc(F)c(F)cc1[O-] ZINC001142508662 961462990 /nfs/dbraw/zinc/46/29/90/961462990.db2.gz GXHMICUHIACVJQ-UHFFFAOYSA-N -1 1 229.226 1.691 20 10 BDCDMM C[N@H+](Cc1cc(Cl)ccc1O)C1COC1 ZINC001203657142 966723235 /nfs/dbraw/zinc/72/32/35/966723235.db2.gz GBXQARDZIDVQOZ-UHFFFAOYSA-N -1 1 227.691 1.876 20 10 BDCDMM COC1(C)CN(Cc2c([O-])cccc2F)C1 ZINC001137831944 967824826 /nfs/dbraw/zinc/82/48/26/967824826.db2.gz UCMRRQHKLYKXKA-UHFFFAOYSA-N -1 1 225.263 1.752 20 10 BDCDMM O=C([N-]OCC1CC1)C1=CC(=O)CS1 ZINC001331185440 974636592 /nfs/dbraw/zinc/63/65/92/974636592.db2.gz BMNCVSODRIKCEJ-UHFFFAOYSA-N -1 1 213.258 1.525 20 10 BDCDMM CC[C@@H]([NH2+]Cc1ccc(Cl)cc1[O-])C(=O)[O-] ZINC001593607542 983315578 /nfs/dbraw/zinc/31/55/78/983315578.db2.gz JBBRGQFRKWKOPJ-SECBINFHSA-N -1 1 243.690 1.998 20 10 BDCDMM [O-]c1c(F)cccc1CN1CCO[C@H]2C[C@H]21 ZINC000366546741 187330992 /nfs/dbraw/zinc/33/09/92/187330992.db2.gz VZKVTXYUKLGDRW-MNOVXSKESA-N -1 1 223.247 1.504 20 10 BDCDMM O=C(NCC1CCC1)c1c(F)ccc(O)c1[O-] ZINC000294756040 182143951 /nfs/dbraw/zinc/14/39/51/182143951.db2.gz DNUVWSFRMVKVMK-UHFFFAOYSA-N -1 1 239.246 1.767 20 10 BDCDMM C[C@H](CF)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000295271470 386001755 /nfs/dbraw/zinc/00/17/55/386001755.db2.gz DYVWVANDWJKYFA-RXMQYKEDSA-N -1 1 231.198 1.325 20 10 BDCDMM C[C@@H](N[C@H](C)c1ccccc1O)c1ncnn1C ZINC000276696610 386364893 /nfs/dbraw/zinc/36/48/93/386364893.db2.gz VKGVPXKGQMDEAH-NXEZZACHSA-N -1 1 246.314 1.933 20 10 BDCDMM CCN(CC)C(=O)c1c([O-])c(O)ccc1F ZINC000276751225 386371585 /nfs/dbraw/zinc/37/15/85/386371585.db2.gz WAUJAFBXEFOBDL-UHFFFAOYSA-N -1 1 227.235 1.719 20 10 BDCDMM O=C(N[C@@H]1C=CCC1)c1c([O-])c(O)ccc1F ZINC000857309260 588905000 /nfs/dbraw/zinc/90/50/00/588905000.db2.gz XWXSTHVOGVSHPX-SSDOTTSWSA-N -1 1 237.230 1.685 20 10 BDCDMM C[N@H+]1CCC[C@H]1CNC(=O)C1=CC(=O)CS1 ZINC000732277087 584935547 /nfs/dbraw/zinc/93/55/47/584935547.db2.gz DXWNMJLVZKENAH-QMMMGPOBSA-N -1 1 240.328 1.278 20 10 BDCDMM O=C([N-]OCC(F)(F)F)C1=CC(=O)CS1 ZINC000768292041 585535399 /nfs/dbraw/zinc/53/53/99/585535399.db2.gz JLNSLMYTYAJBNO-UHFFFAOYSA-N -1 1 241.190 1.677 20 10 BDCDMM COC[C@@H](C)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000789940509 585954493 /nfs/dbraw/zinc/95/44/93/585954493.db2.gz BELBZAAJRFRYRM-ZCFIWIBFSA-N -1 1 243.234 1.002 20 10 BDCDMM Cc1nc(C)c(C=C2SC(=S)[N-]C2=O)o1 ZINC000821022617 587088861 /nfs/dbraw/zinc/08/88/61/587088861.db2.gz SNBNNVQFCHXACK-CLTKARDFSA-N -1 1 240.309 1.780 20 10 BDCDMM CC(C)([NH2+]Cc1cc(Cl)ccc1[O-])C(=O)[O-] ZINC000833461469 587715940 /nfs/dbraw/zinc/71/59/40/587715940.db2.gz YFLWLGGRGOCXKU-UHFFFAOYSA-N -1 1 243.690 1.998 20 10 BDCDMM CS(=O)(=O)NCc1cccc(Cl)c1[O-] ZINC000908326572 638665405 /nfs/dbraw/zinc/66/54/05/638665405.db2.gz CEWRFZNQTRWWTR-UHFFFAOYSA-N -1 1 235.692 1.095 20 10 BDCDMM COCCC(=O)NCc1cccc(Cl)c1[O-] ZINC000890757899 643343664 /nfs/dbraw/zinc/34/36/64/643343664.db2.gz MIFWKTHUMZMAKZ-UHFFFAOYSA-N -1 1 243.690 1.698 20 10 BDCDMM COC1(C)CN(Cc2c([O-])ccc(F)c2F)C1 ZINC001233331563 978560715 /nfs/dbraw/zinc/56/07/15/978560715.db2.gz BNIJPZZNCUJHEJ-UHFFFAOYSA-N -1 1 243.253 1.891 20 10 BDCDMM C[N@@H+](CCO)Cc1c([O-])cc(F)cc1F ZINC001236254639 979471312 /nfs/dbraw/zinc/47/13/12/979471312.db2.gz CFVKPOPSJVIELU-UHFFFAOYSA-N -1 1 217.215 1.095 20 10 BDCDMM O=C1CCCN(Cc2cc(F)c(F)cc2[O-])C1 ZINC001142524682 961480715 /nfs/dbraw/zinc/48/07/15/961480715.db2.gz GLVDIAIUHQRPCU-UHFFFAOYSA-N -1 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C[C@@H]1CC[C@@H]1NC(=O)c1c(F)ccc(O)c1[O-] ZINC000831959390 587639336 /nfs/dbraw/zinc/63/93/36/587639336.db2.gz PUCFTZWYBDHUSF-SVRRBLITSA-N -1 1 239.246 1.765 20 10 BDCDMM C[C@H]1CC[C@@H]1NC(=O)c1c(F)ccc(O)c1[O-] ZINC000831959391 587639424 /nfs/dbraw/zinc/63/94/24/587639424.db2.gz PUCFTZWYBDHUSF-XPUUQOCRSA-N -1 1 239.246 1.765 20 10 BDCDMM Oc1ccccc1C[NH+]1CC2(C1)CCCO2 ZINC000862484520 589217118 /nfs/dbraw/zinc/21/71/18/589217118.db2.gz SMLXHEXLLBVQHS-UHFFFAOYSA-N -1 1 219.284 1.757 20 10 BDCDMM Cc1cccc(O)c1C[N@@H+](C)Cc1cn(C)nn1 ZINC000877630713 590378110 /nfs/dbraw/zinc/37/81/10/590378110.db2.gz KEXVSEVPKRDQMT-UHFFFAOYSA-N -1 1 246.314 1.461 20 10 BDCDMM C[C@H](NCC(F)(F)CO)c1c([O-])cccc1F ZINC000886592072 592269897 /nfs/dbraw/zinc/26/98/97/592269897.db2.gz KBYSDWCWUUISAJ-ZETCQYMHSA-N -1 1 249.232 1.810 20 10 BDCDMM CNC(=O)CN(C)Cc1cccc(Cl)c1[O-] ZINC000165413398 633091694 /nfs/dbraw/zinc/09/16/94/633091694.db2.gz SQJQSRFAQAOFED-UHFFFAOYSA-N -1 1 242.706 1.223 20 10 BDCDMM 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BDCDMM C[C@@H]([NH2+]Cc1c([O-])cccc1Cl)C(=O)[O-] ZINC000127313232 590617376 /nfs/dbraw/zinc/61/73/76/590617376.db2.gz IBILXFRRKAXJCW-ZCFIWIBFSA-N -1 1 229.663 1.608 20 10 BDCDMM CC[N@H+](CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000083410664 600143783 /nfs/dbraw/zinc/14/37/83/600143783.db2.gz WBHVSNBBECAPOO-UHFFFAOYSA-N -1 1 243.690 1.952 20 10 BDCDMM CC[N@@H+](CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000083410664 600143785 /nfs/dbraw/zinc/14/37/85/600143785.db2.gz WBHVSNBBECAPOO-UHFFFAOYSA-N -1 1 243.690 1.952 20 10 BDCDMM O=S1CCN(Cc2cccc(F)c2[O-])CC1 ZINC000165416478 640574398 /nfs/dbraw/zinc/57/43/98/640574398.db2.gz FUNWMBVRLFJCEU-UHFFFAOYSA-N -1 1 243.303 1.096 20 10 BDCDMM Cc1ncsc1C=C1SC(=S)[N-]C1=O ZINC000172814019 641111730 /nfs/dbraw/zinc/11/17/30/641111730.db2.gz HIAOKXNWKUPVHU-KXFIGUGUSA-N -1 1 242.350 1.940 20 10 BDCDMM CO[C@H](C)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890758066 643343476 /nfs/dbraw/zinc/34/34/76/643343476.db2.gz QQTKKJDUESGZBM-SSDOTTSWSA-N -1 1 243.690 1.697 20 10 BDCDMM C[C@@H]1C[N@@H+](Cc2ccccc2O)C[C@@]1(C)C(=O)[O-] ZINC000710268818 712250049 /nfs/dbraw/zinc/25/00/49/712250049.db2.gz UWJUOBBITJOJSX-QMTHXVAHSA-N -1 1 249.310 1.935 20 10 BDCDMM CC(=O)c1cc(O)c([O-])cc1OC1COC1 ZINC001234474840 965833783 /nfs/dbraw/zinc/83/37/83/965833783.db2.gz XRWDQDNPPKBPSU-UHFFFAOYSA-N -1 1 224.212 1.078 20 10 BDCDMM O=C(N[C@@H]1C[C@H]1F)c1ccc(O)c([O-])c1Cl ZINC001193236694 981276906 /nfs/dbraw/zinc/27/69/06/981276906.db2.gz NJPWHCBVGVVJGC-PHDIDXHHSA-N -1 1 245.637 1.591 20 10 BDCDMM C[C@@H](C[NH2+]Cc1ccc(Cl)cc1[O-])C(=O)[O-] ZINC001589066436 982597520 /nfs/dbraw/zinc/59/75/20/982597520.db2.gz GZKIHJSCBPCJER-ZETCQYMHSA-N -1 1 243.690 1.856 20 10 BDCDMM [O-]c1cc(F)c(F)cc1CN1CCC12COC2 ZINC001142525062 961478933 /nfs/dbraw/zinc/47/89/33/961478933.db2.gz VPOARJKCNVSHJX-UHFFFAOYSA-N -1 1 241.237 1.645 20 10 BDCDMM CC1(O)CN(Cc2c([O-])cccc2F)C1 ZINC001137831864 967823133 /nfs/dbraw/zinc/82/31/33/967823133.db2.gz QKVLAYYUZVUBPC-UHFFFAOYSA-N -1 1 211.236 1.098 20 10 BDCDMM 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BDCDMM COC(=O)[C@@H](C)N(C)Cc1c([O-])cccc1F ZINC001137837757 967903085 /nfs/dbraw/zinc/90/30/85/967903085.db2.gz TWWAPBQNCIKBAJ-MRVPVSSYSA-N -1 1 241.262 1.525 20 10 BDCDMM CCS(=O)(=O)Nc1cc(F)c([O-])c(F)c1 ZINC001253349000 969138980 /nfs/dbraw/zinc/13/89/80/969138980.db2.gz WQNVXHHZAIABJD-UHFFFAOYSA-N -1 1 237.227 1.432 20 10 BDCDMM C[C@@H]1CN(Cc2c([O-])ccc(F)c2F)CCO1 ZINC001233332320 978568152 /nfs/dbraw/zinc/56/81/52/978568152.db2.gz HBMIJTBNNSSAMX-MRVPVSSYSA-N -1 1 243.253 1.891 20 10 BDCDMM CN(Cc1c([O-])cccc1F)C1(C)COC1 ZINC001137838904 990858821 /nfs/dbraw/zinc/85/88/21/990858821.db2.gz MEQUVRHZOQCCFA-UHFFFAOYSA-N -1 1 225.263 1.752 20 10 BDCDMM O=C1CCN(Cc2cccc(F)c2[O-])CC1 ZINC001138122607 990883267 /nfs/dbraw/zinc/88/32/67/990883267.db2.gz PUMGACQUASUDBW-UHFFFAOYSA-N -1 1 223.247 1.696 20 10 BDCDMM [O-]c1c(F)cccc1CN1CCC12COC2 ZINC001138127494 990885840 /nfs/dbraw/zinc/88/58/40/990885840.db2.gz GNFLAOOOEFNHFG-UHFFFAOYSA-N -1 1 223.247 1.506 20 10 BDCDMM O=C1CCN(Cc2cccc(F)c2[O-])C1 ZINC001138127819 990887268 /nfs/dbraw/zinc/88/72/68/990887268.db2.gz QTTGNWZQHULNAN-UHFFFAOYSA-N -1 1 209.220 1.306 20 10 BDCDMM CCCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000276730758 169250037 /nfs/dbraw/zinc/25/00/37/169250037.db2.gz TUHUOZUBUCEVIK-UHFFFAOYSA-N -1 1 213.208 1.377 20 10 BDCDMM COC[C@H]1CC[N@@H+]1Cc1cccc(F)c1O ZINC000293616198 386849436 /nfs/dbraw/zinc/84/94/36/386849436.db2.gz KKPRLOWAGCQPFS-SNVBAGLBSA-N -1 1 225.263 1.752 20 10 BDCDMM O=C1[N-]C(=S)S/C1=C\c1cncs1 ZINC000255733953 388684149 /nfs/dbraw/zinc/68/41/49/388684149.db2.gz SRGZDGRNAGHVDP-KTAJNNJTSA-N -1 1 228.323 1.632 20 10 BDCDMM C[C@H]1C[C@H]1CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000276624188 177381432 /nfs/dbraw/zinc/38/14/32/177381432.db2.gz RNKDSLAVCMDIAJ-BQBZGAKWSA-N -1 1 239.246 1.623 20 10 BDCDMM C[C@@H](O)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890759256 582536507 /nfs/dbraw/zinc/53/65/07/582536507.db2.gz IQOGMCRZXAQQQY-ZCFIWIBFSA-N -1 1 229.663 1.043 20 10 BDCDMM COC1(C)CN(Cc2cccc(F)c2[O-])C1 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ZINC001137832059 967824639 /nfs/dbraw/zinc/82/46/39/967824639.db2.gz ZBIVWVLWEIUZQG-VIFPVBQESA-N -1 1 225.263 1.752 20 10 BDCDMM CN(Cc1ccc(F)c(F)c1[O-])C1(C)COC1 ZINC001233078439 978465700 /nfs/dbraw/zinc/46/57/00/978465700.db2.gz WFKUJOWGZBPRLB-UHFFFAOYSA-N -1 1 243.253 1.891 20 10 BDCDMM [O-]c1c(CN2CC(O)C2)cccc1C(F)(F)F ZINC001233415691 978596854 /nfs/dbraw/zinc/59/68/54/978596854.db2.gz FWAZXUGGNNSGPM-UHFFFAOYSA-N -1 1 247.216 1.588 20 10 BDCDMM [O-]c1c(F)ccc(F)c1CN1CCCOCC1 ZINC001139683777 991309766 /nfs/dbraw/zinc/30/97/66/991309766.db2.gz DRWMQDBVWRDKRW-UHFFFAOYSA-N -1 1 243.253 1.893 20 10 BDCDMM [O-]c1cccc(Cl)c1CN1CC(F)(CO)C1 ZINC001140337790 991609824 /nfs/dbraw/zinc/60/98/24/991609824.db2.gz FAUITJSWZJQTOA-UHFFFAOYSA-N -1 1 245.681 1.562 20 10 BDCDMM O=C(NC1CC1)c1c([O-])c(O)ccc1F ZINC000276449966 182098786 /nfs/dbraw/zinc/09/87/86/182098786.db2.gz ASNBGOLCPHUHSP-UHFFFAOYSA-N -1 1 211.192 1.129 20 10 BDCDMM CC[N@H+](CCO)Cc1c([O-])cccc1Cl ZINC000127963359 384917798 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/nfs/dbraw/zinc/85/50/65/990855065.db2.gz CALQCIZGXQZTEC-CMPLNLGQSA-N -1 1 243.253 1.436 20 10 BDCDMM C[C@H]1CN(Cc2c([O-])cccc2F)CCO1 ZINC001137832758 990855233 /nfs/dbraw/zinc/85/52/33/990855233.db2.gz GWNUPUWWRLILGG-VIFPVBQESA-N -1 1 225.263 1.752 20 10 BDCDMM [O-]c1c(F)cccc1CN1CCn2nccc2C1 ZINC001138130919 990887091 /nfs/dbraw/zinc/88/70/91/990887091.db2.gz LERKTIAQJPVDNH-UHFFFAOYSA-N -1 1 247.273 1.744 20 10 BDCDMM O=C1[N-]C(=S)S/C1=C\c1nccs1 ZINC000307670586 352749449 /nfs/dbraw/zinc/74/94/49/352749449.db2.gz VDSWMOXRNMCSQP-ARJAWSKDSA-N -1 1 228.323 1.632 20 10 BDCDMM O=S(=O)(Nc1ccc([O-])c(Cl)c1)C1CC1 ZINC000082879731 384274514 /nfs/dbraw/zinc/27/45/14/384274514.db2.gz BWDNLDOPDHIJAR-UHFFFAOYSA-N -1 1 247.703 1.950 20 10 BDCDMM C[C@@]1(NCc2cccc(F)c2[O-])CCOC1=O ZINC000290936468 386490281 /nfs/dbraw/zinc/49/02/81/386490281.db2.gz PJLPAFADVRAFRK-GFCCVEGCSA-N -1 1 239.246 1.327 20 10 BDCDMM O=C1[N-]C(=S)S/C1=C/c1csnn1 ZINC000306569343 387398525 /nfs/dbraw/zinc/39/85/25/387398525.db2.gz KWJSSECCMFFQRW-DAFODLJHSA-N -1 1 229.311 1.027 20 10 BDCDMM C[N@@H+](CCCO)Cc1cc(F)cc(F)c1O ZINC000894662109 583501532 /nfs/dbraw/zinc/50/15/32/583501532.db2.gz FLMWLQUDGWLKQT-UHFFFAOYSA-N -1 1 231.242 1.485 20 10 BDCDMM COC1CN(Cc2cccc(F)c2[O-])C1 ZINC000839131378 585093643 /nfs/dbraw/zinc/09/36/43/585093643.db2.gz TVWGPENDGGJAPK-UHFFFAOYSA-N -1 1 211.236 1.362 20 10 BDCDMM O=C1C[N@@H+](Cc2ccccc2O)CCN1C1CC1 ZINC000770510848 585575223 /nfs/dbraw/zinc/57/52/23/585575223.db2.gz RPSJNCAAXOOXDK-UHFFFAOYSA-N -1 1 246.310 1.199 20 10 BDCDMM CCCN1CC(=O)N[C@H]1c1cccc(F)c1[O-] ZINC000840825692 587923628 /nfs/dbraw/zinc/92/36/28/587923628.db2.gz ZJDJTPIOJGYCQX-GFCCVEGCSA-N -1 1 238.262 1.372 20 10 BDCDMM C[C@@H](NCc1n[nH]c(=O)[n-]1)c1ccccc1O ZINC000392394385 711146652 /nfs/dbraw/zinc/14/66/52/711146652.db2.gz NTBVPKOEIDRFMX-SSDOTTSWSA-N -1 1 234.259 1.067 20 10 BDCDMM CC(=O)c1cc(O)c([O-])cc1O[C@H](C)C(C)=O ZINC001234473023 978843879 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ZINC001593721385 983346010 /nfs/dbraw/zinc/34/60/10/983346010.db2.gz NQPUWLBLLNFTCT-UHFFFAOYSA-N -1 1 247.653 1.701 20 10 BDCDMM [O-]c1cccc(F)c1CN1CCn2ccnc2C1 ZINC001137833002 990855379 /nfs/dbraw/zinc/85/53/79/990855379.db2.gz PFHBBDKDEPSDFO-UHFFFAOYSA-N -1 1 247.273 1.744 20 10 BDCDMM CN(Cc1c([O-])cccc1F)C1COC1 ZINC001137837516 990857292 /nfs/dbraw/zinc/85/72/92/990857292.db2.gz JXYJQIHFUMKAND-UHFFFAOYSA-N -1 1 211.236 1.362 20 10 BDCDMM [O-]c1cccc(F)c1CN1C[C@@H]2C[C@H]1CO2 ZINC001137837630 990857987 /nfs/dbraw/zinc/85/79/87/990857987.db2.gz OKWUMFPPVDHDTC-IUCAKERBSA-N -1 1 223.247 1.504 20 10 BDCDMM CC(=O)NCc1cccc(Br)c1[O-] ZINC000307212389 351614503 /nfs/dbraw/zinc/61/45/03/351614503.db2.gz VOEQVZKPLLQZET-UHFFFAOYSA-N -1 1 244.088 1.791 20 10 BDCDMM [O-]c1c(F)cccc1CN(CCO)CC(F)F ZINC000279762664 351823092 /nfs/dbraw/zinc/82/30/92/351823092.db2.gz JHNOTLBXVMFKRA-UHFFFAOYSA-N -1 1 249.232 1.591 20 10 BDCDMM O=C1[N-]C(=S)S/C1=C\c1cocn1 ZINC000308423327 355547652 /nfs/dbraw/zinc/54/76/52/355547652.db2.gz UTYSLAFNIBHNPW-KTAJNNJTSA-N -1 1 212.255 1.163 20 10 BDCDMM COC(=O)[C@@H](C)NCc1cccc(F)c1[O-] ZINC000083355202 384761262 /nfs/dbraw/zinc/76/12/62/384761262.db2.gz JNLKUJPIGYMGAY-SSDOTTSWSA-N -1 1 227.235 1.182 20 10 BDCDMM CCNC(=O)NCc1cccc(Cl)c1[O-] ZINC000891948270 582742992 /nfs/dbraw/zinc/74/29/92/582742992.db2.gz QEJDZNRQSOOTIU-UHFFFAOYSA-N -1 1 228.679 1.865 20 10 BDCDMM CCONC(=O)NCc1cccc(Cl)c1[O-] ZINC000894274726 583405386 /nfs/dbraw/zinc/40/53/86/583405386.db2.gz APEFUAJKFIGPTA-UHFFFAOYSA-N -1 1 244.678 1.796 20 10 BDCDMM C[N@@H+](CC(=O)[O-])Cc1cccc(F)c1[O-] ZINC000820568729 587055271 /nfs/dbraw/zinc/05/52/71/587055271.db2.gz BFHIGVWSKVKDMX-UHFFFAOYSA-N -1 1 213.208 1.048 20 10 BDCDMM C[N@@H+](CCC(=O)[O-])Cc1cccc(F)c1[O-] ZINC000820586354 587056648 /nfs/dbraw/zinc/05/66/48/587056648.db2.gz UUJKQVHURPYXRD-UHFFFAOYSA-N -1 1 227.235 1.438 20 10 BDCDMM CC(F)(F)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000832878637 587693945 /nfs/dbraw/zinc/69/39/45/587693945.db2.gz ZDXUBZXTERJHDC-UHFFFAOYSA-N -1 1 249.188 1.622 20 10 BDCDMM C[N@@H+](Cc1ccccc1O)[C@@H](C(=O)[O-])C1CC1 ZINC000873641354 590065501 /nfs/dbraw/zinc/06/55/01/590065501.db2.gz TUFQQKAXTNZABQ-GFCCVEGCSA-N -1 1 235.283 1.687 20 10 BDCDMM C[C@H]1CCN1C(=O)c1c([O-])c(O)ccc1F ZINC000881481817 591211328 /nfs/dbraw/zinc/21/13/28/591211328.db2.gz JRLFBYNEHGBPTB-LURJTMIESA-N -1 1 225.219 1.471 20 10 BDCDMM CCCC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000916589840 641950911 /nfs/dbraw/zinc/95/09/11/641950911.db2.gz ACXZSQFAHHICRC-UHFFFAOYSA-N -1 1 238.239 1.624 20 10 BDCDMM CC(C)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000916590110 641951611 /nfs/dbraw/zinc/95/16/11/641951611.db2.gz JWRNMNQNQFHJSO-UHFFFAOYSA-N -1 1 238.239 1.480 20 10 BDCDMM Cc1ncccc1C=C1SC(=S)[N-]C1=O ZINC000255090130 643421984 /nfs/dbraw/zinc/42/19/84/643421984.db2.gz AHWVWMIVQNHUHA-VMPITWQZSA-N -1 1 236.321 1.879 20 10 BDCDMM