smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3 ZINC000100662835 304008079 /nfs/dbraw/zinc/00/80/79/304008079.db2.gz OKZJCRZIXIYFOA-UHFFFAOYSA-N 0 2 320.348 2.906 50 0 DFAALN CCn1nc(C)c(S(=O)(=O)Nc2ccc(F)c(F)c2)c1C ZINC000072239103 191083457 /nfs/dbraw/zinc/08/34/57/191083457.db2.gz AXMZRMPZHOVCHA-UHFFFAOYSA-N 0 2 315.345 2.599 50 0 DFAALN O=C(CCC1CCCC1)N(Cc1n[nH]c(=O)[nH]1)c1ccccc1 ZINC000072406006 191151815 /nfs/dbraw/zinc/15/18/15/191151815.db2.gz DZBMFKFCZJVXAU-UHFFFAOYSA-N 0 2 314.389 2.602 50 0 DFAALN O=C(N[C@H]1CCCc2[nH]ccc21)c1cc(F)c(F)c(O)c1F ZINC000390834097 398672942 /nfs/dbraw/zinc/67/29/42/398672942.db2.gz RUFZGNYTLLUNSU-NSHDSACASA-N 0 2 310.275 2.945 50 0 DFAALN COc1ccccc1S(=O)(=O)Nc1ccc(SC)nc1 ZINC000078556795 191885564 /nfs/dbraw/zinc/88/55/64/191885564.db2.gz LWMGNYPPRSCOOW-UHFFFAOYSA-N 0 2 310.400 2.613 50 0 DFAALN Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)CCCC3)no1 ZINC000005475727 181247956 /nfs/dbraw/zinc/24/79/56/181247956.db2.gz HFVIYSIWSNCTEJ-UHFFFAOYSA-N 0 2 314.341 2.657 50 0 DFAALN COC(=O)N=c1[nH]c(CC(=O)Nc2ccccc2OC)cs1 ZINC000012440374 181762620 /nfs/dbraw/zinc/76/26/20/181762620.db2.gz MKYJWOQVOTTWMP-UHFFFAOYSA-N 0 2 321.358 2.511 50 0 DFAALN NC(=O)Cc1ccc(NC(=O)CCn2ccc3ccccc32)cc1 ZINC000024487992 182382156 /nfs/dbraw/zinc/38/21/56/182382156.db2.gz QFKAPTOHLOKHBG-UHFFFAOYSA-N 0 2 321.380 2.698 50 0 DFAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1csc(-c2ccc(F)cc2)n1 ZINC000238102099 304187661 /nfs/dbraw/zinc/18/76/61/304187661.db2.gz LBBYMXAEDKSHRE-CYBMUJFWSA-N 0 2 306.362 2.998 50 0 DFAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1csc(-c2ccc(F)cc2)n1 ZINC000238102099 304187663 /nfs/dbraw/zinc/18/76/63/304187663.db2.gz LBBYMXAEDKSHRE-CYBMUJFWSA-N 0 2 306.362 2.998 50 0 DFAALN COC(=O)c1cccc(NS(=O)(=O)c2cc(C)ccc2F)c1 ZINC000042219085 183243847 /nfs/dbraw/zinc/24/38/47/183243847.db2.gz DTYCFJWUHLYIQD-UHFFFAOYSA-N 0 2 323.345 2.722 50 0 DFAALN O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1 ZINC000060486725 184150547 /nfs/dbraw/zinc/15/05/47/184150547.db2.gz SCKDHYWARPSTNF-UHFFFAOYSA-N 0 2 308.306 2.963 50 0 DFAALN Cc1nn2c(nc(C)c2S(=O)(=O)Nc2cccc(C)c2)s1 ZINC000065183686 184314038 /nfs/dbraw/zinc/31/40/38/184314038.db2.gz UCUHTMHXKOKIOO-UHFFFAOYSA-N 0 2 322.415 2.517 50 0 DFAALN O=C([O-])[C@H]1CN(c2cc(C(F)(F)F)cc[nH+]2)CC12CCC2 ZINC000575606861 543452831 /nfs/dbraw/zinc/45/28/31/543452831.db2.gz GFAZVOZAMRLBIJ-SNVBAGLBSA-N 0 2 300.280 2.792 50 0 DFAALN Cc1cc(S(=O)(=O)Nc2ccnn2C)c(Cl)cc1Cl ZINC000000116809 425536928 /nfs/dbraw/zinc/53/69/28/425536928.db2.gz UXBHRBBWNZNLES-UHFFFAOYSA-N 0 2 320.201 2.836 50 0 DFAALN Cn1nc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1 ZINC000000157313 425539833 /nfs/dbraw/zinc/53/98/33/425539833.db2.gz UEBODCZKOQEBED-UHFFFAOYSA-N 0 2 313.382 2.888 50 0 DFAALN Cc1ccc(NC(=O)CSc2nnc(C)c(=O)[nH]2)cc1Cl ZINC000001281498 425576841 /nfs/dbraw/zinc/57/68/41/425576841.db2.gz YQTPLKMNPILZDP-UHFFFAOYSA-N 0 2 324.793 2.578 50 0 DFAALN Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1O ZINC000001400666 425580266 /nfs/dbraw/zinc/58/02/66/425580266.db2.gz SSXBBWYIAJQRHG-UHFFFAOYSA-N 0 2 304.367 2.666 50 0 DFAALN Cc1c(C)c(C)c(S(=O)(=O)Nc2ccn(C)n2)c(C)c1C ZINC000012526179 425729580 /nfs/dbraw/zinc/72/95/80/425729580.db2.gz HMJZCEOWWDGXMA-UHFFFAOYSA-N 0 2 307.419 2.763 50 0 DFAALN O=S(=O)(Nc1ccc(Cl)cn1)c1ccc(F)c(F)c1 ZINC000013947738 425761688 /nfs/dbraw/zinc/76/16/88/425761688.db2.gz ZJSVHZATFVSNDA-UHFFFAOYSA-N 0 2 304.705 2.814 50 0 DFAALN O=C([O-])[C@H]1CS[C@H](c2c[nH]nc2-c2ccc(Cl)cc2)[NH2+]1 ZINC000036612332 425845941 /nfs/dbraw/zinc/84/59/41/425845941.db2.gz OFNXIAXOKQRXIE-ZYHUDNBSSA-N 0 2 309.778 2.518 50 0 DFAALN O=S(=O)(Nc1ccnn1Cc1ccccc1)c1ccccc1 ZINC000069696584 425953423 /nfs/dbraw/zinc/95/34/23/425953423.db2.gz LSAQLBALWIMFLW-UHFFFAOYSA-N 0 2 313.382 2.732 50 0 DFAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1ccc(Br)c(F)c1 ZINC000161947153 426046082 /nfs/dbraw/zinc/04/60/82/426046082.db2.gz XFWSJTCRSDDLEE-LLVKDONJSA-N 0 2 302.143 2.637 50 0 DFAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1ccc(Br)c(F)c1 ZINC000161947153 426046084 /nfs/dbraw/zinc/04/60/84/426046084.db2.gz XFWSJTCRSDDLEE-LLVKDONJSA-N 0 2 302.143 2.637 50 0 DFAALN Cc1cnc(NS(=O)(=O)c2ccc(CCC(C)C)cc2)o1 ZINC000072312862 426015202 /nfs/dbraw/zinc/01/52/02/426015202.db2.gz LKTBMUZZDXFRIY-UHFFFAOYSA-N 0 2 308.403 3.372 50 0 DFAALN Cc1n[nH]c(NS(=O)(=O)c2ccc(Cl)cc2F)c1C ZINC000089547778 426296476 /nfs/dbraw/zinc/29/64/76/426296476.db2.gz QFEHDCBGYZVWCF-UHFFFAOYSA-N 0 2 303.746 2.620 50 0 DFAALN CC(C)Oc1ccc([C@H](C(=O)[O-])[N@H+](C)Cc2cnccn2)cc1 ZINC000095363362 426367719 /nfs/dbraw/zinc/36/77/19/426367719.db2.gz INCXYVWTVFSAQU-MRXNPFEDSA-N 0 2 315.373 2.522 50 0 DFAALN CC(C)Oc1ccc([C@H](C(=O)[O-])[N@@H+](C)Cc2cnccn2)cc1 ZINC000095363362 426367723 /nfs/dbraw/zinc/36/77/23/426367723.db2.gz INCXYVWTVFSAQU-MRXNPFEDSA-N 0 2 315.373 2.522 50 0 DFAALN CC(C)Oc1ccc([C@@H](C(=O)[O-])[N@H+](C)Cc2cnccn2)cc1 ZINC000095363361 426367951 /nfs/dbraw/zinc/36/79/51/426367951.db2.gz INCXYVWTVFSAQU-INIZCTEOSA-N 0 2 315.373 2.522 50 0 DFAALN CC(C)Oc1ccc([C@@H](C(=O)[O-])[N@@H+](C)Cc2cnccn2)cc1 ZINC000095363361 426367955 /nfs/dbraw/zinc/36/79/55/426367955.db2.gz INCXYVWTVFSAQU-INIZCTEOSA-N 0 2 315.373 2.522 50 0 DFAALN Cc1nc(NS(=O)(=O)c2cc(Cl)c(C)c(Cl)c2)no1 ZINC000095994086 426384798 /nfs/dbraw/zinc/38/47/98/426384798.db2.gz WLDKWPNDFFNSFT-UHFFFAOYSA-N 0 2 322.173 2.794 50 0 DFAALN Cc1ccncc1NS(=O)(=O)c1cc(Cl)cc2c1OCC2 ZINC000096009587 426388092 /nfs/dbraw/zinc/38/80/92/426388092.db2.gz WWHCXVSELWUUKT-UHFFFAOYSA-N 0 2 324.789 2.779 50 0 DFAALN O=S(=O)(Nc1cc(F)ccc1O)c1cccc(F)c1F ZINC000096458962 426431394 /nfs/dbraw/zinc/43/13/94/426431394.db2.gz NIPIEJKSSJYUKH-UHFFFAOYSA-N 0 2 303.261 2.610 50 0 DFAALN O=C(NCC1(c2ccncc2)CC1)c1cc(F)c(F)c(O)c1F ZINC000097112995 426451094 /nfs/dbraw/zinc/45/10/94/426451094.db2.gz WWULRXDMWPCZGR-UHFFFAOYSA-N 0 2 322.286 2.666 50 0 DFAALN O=C([O-])CC[N@@H+]1CCO[C@H](c2cc(F)c(Cl)cc2Cl)C1 ZINC000238163648 426710985 /nfs/dbraw/zinc/71/09/85/426710985.db2.gz NCVUCBHLLBKHKK-LBPRGKRZSA-N 0 2 322.163 2.981 50 0 DFAALN O=C([O-])CC[N@H+]1CCO[C@H](c2cc(F)c(Cl)cc2Cl)C1 ZINC000238163648 426710987 /nfs/dbraw/zinc/71/09/87/426710987.db2.gz NCVUCBHLLBKHKK-LBPRGKRZSA-N 0 2 322.163 2.981 50 0 DFAALN CCn1nccc1S(=O)(=O)Nc1ccccc1N(C)C(C)C ZINC000241897172 426719067 /nfs/dbraw/zinc/71/90/67/426719067.db2.gz TWHJNONXBDYGNI-UHFFFAOYSA-N 0 2 322.434 2.548 50 0 DFAALN Cc1cc(-c2ccccc2)nc2c(Br)c(=O)[nH]n21 ZINC000000124435 301034569 /nfs/dbraw/zinc/03/45/69/301034569.db2.gz QPEZDIGJFPQFOH-UHFFFAOYSA-N 0 2 304.147 2.761 50 0 DFAALN CC(C)c1nc(CCNC(=O)c2cccc3[nH]nnc32)cs1 ZINC000182758745 316117179 /nfs/dbraw/zinc/11/71/79/316117179.db2.gz INKAFVBAJKPQBT-UHFFFAOYSA-N 0 2 315.402 2.510 50 0 DFAALN Cc1ccc(S(=O)(=O)Nc2cn[nH]c2)cc1C(F)(F)F ZINC000090230740 332084116 /nfs/dbraw/zinc/08/41/16/332084116.db2.gz SLDRYKGCSBZTKE-UHFFFAOYSA-N 0 2 305.281 2.538 50 0 DFAALN CC(C)c1nc2c([nH]1)C[C@H](C(=O)NC[C@@H]1CCCS1)CC2 ZINC000299743856 528324654 /nfs/dbraw/zinc/32/46/54/528324654.db2.gz PNPBIFCNLLUDMX-NEPJUHHUSA-N 0 2 307.463 2.650 50 0 DFAALN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)NC[C@@H]1CCCS1)C2 ZINC000299743856 528324658 /nfs/dbraw/zinc/32/46/58/528324658.db2.gz PNPBIFCNLLUDMX-NEPJUHHUSA-N 0 2 307.463 2.650 50 0 DFAALN CC(C)OCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974337 398347479 /nfs/dbraw/zinc/34/74/79/398347479.db2.gz RRPQLEGXQVSFPF-UHFFFAOYSA-N 0 2 322.386 2.603 50 0 DFAALN CC(C)CC[C@@H](C)NC(=O)N1CCCC[C@H]1c1n[nH]c(=O)[nH]1 ZINC000585137383 398435090 /nfs/dbraw/zinc/43/50/90/398435090.db2.gz WGUJDNJGPGLNBJ-NEPJUHHUSA-N 0 2 309.414 2.572 50 0 DFAALN CCn1nc(C)c(S(=O)(=O)Nc2cc(F)ccc2C)c1C ZINC000072239092 191082882 /nfs/dbraw/zinc/08/28/82/191082882.db2.gz UGTMUZWCFOFGMN-UHFFFAOYSA-N 0 2 311.382 2.768 50 0 DFAALN CCn1nc(C)c(S(=O)(=O)Nc2cc(C)ccc2OC)c1C ZINC000072239102 191083403 /nfs/dbraw/zinc/08/34/03/191083403.db2.gz JXDVAVULTKKXSA-UHFFFAOYSA-N 0 2 323.418 2.638 50 0 DFAALN Cc1noc(C)c1[C@H](C)NC(=O)c1cc(F)c(F)c(O)c1F ZINC000097237014 398667043 /nfs/dbraw/zinc/66/70/43/398667043.db2.gz MAVGNHUFWPOHSR-YFKPBYRVSA-N 0 2 314.263 2.905 50 0 DFAALN COc1ccc(Br)cc1[C@@H]1CCC[N@@H+]1CC(=O)[O-] ZINC000237157940 202169732 /nfs/dbraw/zinc/16/97/32/202169732.db2.gz QQLODQBNKLJRCQ-NSHDSACASA-N 0 2 314.179 2.679 50 0 DFAALN COc1ccc(Br)cc1[C@@H]1CCC[N@H+]1CC(=O)[O-] ZINC000237157940 202169734 /nfs/dbraw/zinc/16/97/34/202169734.db2.gz QQLODQBNKLJRCQ-NSHDSACASA-N 0 2 314.179 2.679 50 0 DFAALN COc1ccc2nc(Nc3ncc(C(C)=O)c(C)n3)nc(C)c2c1 ZINC000006275683 181325619 /nfs/dbraw/zinc/32/56/19/181325619.db2.gz DYYNFCNEGCHVAI-UHFFFAOYSA-N 0 2 323.356 2.991 50 0 DFAALN COc1ccc(S(=O)(=O)Nc2cccc3n[nH]cc32)c(F)c1 ZINC000170611091 399011537 /nfs/dbraw/zinc/01/15/37/399011537.db2.gz ZLZRIUXQZFNELR-UHFFFAOYSA-N 0 2 321.333 2.511 50 0 DFAALN CC[C@H](C)c1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O ZINC000015919515 182024765 /nfs/dbraw/zinc/02/47/65/182024765.db2.gz AAVWRZDXNBQTSL-JTQLQIEISA-N 0 2 318.398 2.964 50 0 DFAALN CCc1cc2c([nH]c(=S)n(NC(=O)c3ccco3)c2=O)s1 ZINC000017055783 182073433 /nfs/dbraw/zinc/07/34/33/182073433.db2.gz FMKSSRATQIOVHN-UHFFFAOYSA-N 0 2 321.383 2.660 50 0 DFAALN Cc1cc(C)c(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1C ZINC000018036950 182090241 /nfs/dbraw/zinc/09/02/41/182090241.db2.gz XPEPVRIOBZLYKY-UHFFFAOYSA-N 0 2 303.387 2.786 50 0 DFAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)CC1CCCCC1 ZINC000022184766 182311872 /nfs/dbraw/zinc/31/18/72/182311872.db2.gz GJJMEPBJDCBUGL-UHFFFAOYSA-N 0 2 319.430 2.913 50 0 DFAALN CC(=O)N1CCc2cc(C(=O)N3CCc4ccccc4C3)ccc21 ZINC000028651777 182534202 /nfs/dbraw/zinc/53/42/02/182534202.db2.gz IYNPAAPBHHJQBD-UHFFFAOYSA-N 0 2 320.392 2.794 50 0 DFAALN O=C([O-])[C@@H]1CCC[N@@H+]1Cc1csc(-c2ccc(F)cc2)n1 ZINC000262650045 257257228 /nfs/dbraw/zinc/25/72/28/257257228.db2.gz LBBYMXAEDKSHRE-ZDUSSCGKSA-N 0 2 306.362 2.998 50 0 DFAALN O=C([O-])[C@@H]1CCC[N@H+]1Cc1csc(-c2ccc(F)cc2)n1 ZINC000262650045 257257230 /nfs/dbraw/zinc/25/72/30/257257230.db2.gz LBBYMXAEDKSHRE-ZDUSSCGKSA-N 0 2 306.362 2.998 50 0 DFAALN Cc1ccc2cccc(NS(=O)(=O)C[C@@H]3CCCCO3)c2n1 ZINC000071920795 184905724 /nfs/dbraw/zinc/90/57/24/184905724.db2.gz XOMBKUGEIDEAHZ-AWEZNQCLSA-N 0 2 320.414 2.854 50 0 DFAALN O=S(=O)(Nc1nccs1)c1ccc(Br)cc1 ZINC000000029871 425529955 /nfs/dbraw/zinc/52/99/55/425529955.db2.gz JNVLDSBNISCATL-UHFFFAOYSA-N 0 2 319.205 2.706 50 0 DFAALN CCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1 ZINC000000483908 425565076 /nfs/dbraw/zinc/56/50/76/425565076.db2.gz NHADERGWMVEIIK-UHFFFAOYSA-N 0 2 315.445 2.759 50 0 DFAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000002928194 425605973 /nfs/dbraw/zinc/60/59/73/425605973.db2.gz CSTXYHSWOJOOPE-UHFFFAOYSA-N 0 2 319.308 2.846 50 0 DFAALN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1 ZINC000008132941 425661801 /nfs/dbraw/zinc/66/18/01/425661801.db2.gz VRGIEBZERGTIMZ-UHFFFAOYSA-N 0 2 312.778 2.935 50 0 DFAALN COc1ccccc1NS(=O)(=O)c1cc(F)ccc1OC ZINC000010301987 425700354 /nfs/dbraw/zinc/70/03/54/425700354.db2.gz JUFGGYODZOHXHO-UHFFFAOYSA-N 0 2 311.334 2.644 50 0 DFAALN CCOc1cc(C)c(C)cc1S(=O)(=O)Nc1ccccn1 ZINC000012560777 425732002 /nfs/dbraw/zinc/73/20/02/425732002.db2.gz UEPWMVFDBOKZQU-UHFFFAOYSA-N 0 2 306.387 2.898 50 0 DFAALN Cc1cccc(N2CCN(c3[nH+]cccc3C(=O)[O-])CC2)c1C ZINC000012586124 425733591 /nfs/dbraw/zinc/73/35/91/425733591.db2.gz ZVSDAZRYAABNAB-UHFFFAOYSA-N 0 2 311.385 2.723 50 0 DFAALN O=C([O-])[C@H](c1ccc(F)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000020135941 425793153 /nfs/dbraw/zinc/79/31/53/425793153.db2.gz WESBRVLWAJIVSP-KRWDZBQOSA-N 0 2 314.360 2.774 50 0 DFAALN COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccc(F)cc2)c1=O ZINC000013126541 425748051 /nfs/dbraw/zinc/74/80/51/425748051.db2.gz IBLXEDOROWSILB-UHFFFAOYSA-N 0 2 319.332 2.766 50 0 DFAALN O=c1[nH]c(Nc2ccccn2)nnc1Cc1ccc(Cl)cc1 ZINC000013720409 425760651 /nfs/dbraw/zinc/76/06/51/425760651.db2.gz YXVLVUQIUYYEIV-UHFFFAOYSA-N 0 2 313.748 2.960 50 0 DFAALN CCONC(=O)[C@@H](C)Sc1ccc(Br)cc1 ZINC000048345746 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257256267 /nfs/dbraw/zinc/25/62/67/257256267.db2.gz WVJAMCCNDBEUDV-UHFFFAOYSA-N 0 2 309.778 2.808 50 0 DFAALN CCCCNC(=O)Cc1nc(=O)c2sc3ccccc3c2[nH]1 ZINC000053853717 425888757 /nfs/dbraw/zinc/88/87/57/425888757.db2.gz CGTKHUGKRLDANR-UHFFFAOYSA-N 0 2 315.398 2.597 50 0 DFAALN COc1cc(C=O)c(Br)c(Br)c1O ZINC000000567161 425570023 /nfs/dbraw/zinc/57/00/23/425570023.db2.gz WKLKGSHBXNPUDU-UHFFFAOYSA-N 0 2 309.941 2.738 50 0 DFAALN Cc1c(NS(=O)(=O)c2cc(Cl)ccc2Cl)cnn1C ZINC000002777551 425601674 /nfs/dbraw/zinc/60/16/74/425601674.db2.gz BQRITBDXAGGDMQ-UHFFFAOYSA-N 0 2 320.201 2.836 50 0 DFAALN COc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1Cl ZINC000007428353 425644861 /nfs/dbraw/zinc/64/48/61/425644861.db2.gz KCFPZLDKUFCQHT-UHFFFAOYSA-N 0 2 316.766 2.754 50 0 DFAALN COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)cc1 ZINC000005732268 425625689 /nfs/dbraw/zinc/62/56/89/425625689.db2.gz VJJZJBUCDWKPLC-UHFFFAOYSA-N 0 2 300.266 2.585 50 0 biogenic,in-vivo DFAALN Cc1csc(CC[NH2+][C@]2([P@@](=O)([O-])O)CCC[C@@H](C)C2)n1 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O=C([O-])[C@@H](c1ccc(F)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000020135945 425792467 /nfs/dbraw/zinc/79/24/67/425792467.db2.gz WESBRVLWAJIVSP-QGZVFWFLSA-N 0 2 314.360 2.774 50 0 DFAALN O=C(c1cnc2c3cccnc3nn2c1)c1cc(Cl)ccc1O ZINC000014157789 425766937 /nfs/dbraw/zinc/76/69/37/425766937.db2.gz WOPFVNAWLUSVJV-UHFFFAOYSA-N 0 2 324.727 2.868 50 0 DFAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1Br ZINC000035300830 425844074 /nfs/dbraw/zinc/84/40/74/425844074.db2.gz BFWDQRLKSDODEH-LLVKDONJSA-N 0 2 302.143 2.637 50 0 DFAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1ccc(F)cc1Br ZINC000035300830 425844075 /nfs/dbraw/zinc/84/40/75/425844075.db2.gz BFWDQRLKSDODEH-LLVKDONJSA-N 0 2 302.143 2.637 50 0 DFAALN O=C([O-])[C@@H]1CS[C@@H](c2c[nH]nc2-c2ccc(Cl)cc2)[NH2+]1 ZINC000036612331 425845950 /nfs/dbraw/zinc/84/59/50/425845950.db2.gz OFNXIAXOKQRXIE-JQWIXIFHSA-N 0 2 309.778 2.518 50 0 DFAALN O=C([O-])[C@@H]1CS[C@H](c2c[nH]nc2-c2ccc(Cl)cc2)[NH2+]1 ZINC000036612330 425846080 /nfs/dbraw/zinc/84/60/80/425846080.db2.gz OFNXIAXOKQRXIE-CMPLNLGQSA-N 0 2 309.778 2.518 50 0 DFAALN O=S(=O)(Nc1nccs1)c1cc(-c2ccno2)cs1 ZINC000049549216 425879715 /nfs/dbraw/zinc/87/97/15/425879715.db2.gz XDIDCYGCMTUMGH-UHFFFAOYSA-N 0 2 313.385 2.660 50 0 DFAALN Cc1ccc(F)cc1C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000069531291 425945616 /nfs/dbraw/zinc/94/56/16/425945616.db2.gz PHJVNJLYXJPTLB-UHFFFAOYSA-N 0 2 313.288 2.730 50 0 DFAALN O=C(Nc1cc(C2CCOCC2)[nH]n1)c1c(O)cc(F)cc1F ZINC000075180278 426067150 /nfs/dbraw/zinc/06/71/50/426067150.db2.gz VNVBUEVPAJFWQR-UHFFFAOYSA-N 0 2 323.299 2.540 50 0 DFAALN CC(C)CNc1nc(Nc2ccc(O)c(C(=O)[O-])c2)cc[nH+]1 ZINC000170621821 426140646 /nfs/dbraw/zinc/14/06/46/426140646.db2.gz BISNXFKPHWATNU-UHFFFAOYSA-N 0 2 302.334 2.692 50 0 DFAALN Cc1nn(C)c(NS(=O)(=O)c2cc(F)ccc2Cl)c1C ZINC000078612493 426178409 /nfs/dbraw/zinc/17/84/09/426178409.db2.gz PJMGTLCGMIJHOB-UHFFFAOYSA-N 0 2 317.773 2.630 50 0 DFAALN O=C([O-])c1cccc(N2CCC(OCc3ccccc3)CC2)[nH+]1 ZINC000095377842 426369847 /nfs/dbraw/zinc/36/98/47/426369847.db2.gz YMYLPYMAMZRDPN-UHFFFAOYSA-N 0 2 312.369 2.965 50 0 DFAALN CC(C)c1cccc(S(=O)(=O)Nc2nc3ccccn3n2)c1 ZINC000095944092 426375726 /nfs/dbraw/zinc/37/57/26/426375726.db2.gz ISSXXDGPHLFCMC-UHFFFAOYSA-N 0 2 316.386 2.654 50 0 DFAALN CC(=O)c1cccc(S(=O)(=O)Nc2cc(C(C)(C)C)n[nH]2)c1 ZINC000096433494 426423994 /nfs/dbraw/zinc/42/39/94/426423994.db2.gz KQBIMDWAZMOIER-UHFFFAOYSA-N 0 2 321.402 2.711 50 0 DFAALN CC(=O)c1cccc(S(=O)(=O)Nc2cc(C(C)(C)C)[nH]n2)c1 ZINC000096433494 426423998 /nfs/dbraw/zinc/42/39/98/426423998.db2.gz KQBIMDWAZMOIER-UHFFFAOYSA-N 0 2 321.402 2.711 50 0 DFAALN CCS(=O)(=O)Nc1ncc(Cc2ccc(OC)cc2)s1 ZINC000097098347 426448764 /nfs/dbraw/zinc/44/87/64/426448764.db2.gz KUXCKXAVUXETBN-UHFFFAOYSA-N 0 2 312.416 2.504 50 0 DFAALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(Cl)cc2F)n1 ZINC000097114335 426451620 /nfs/dbraw/zinc/45/16/20/426451620.db2.gz CPZOVGYFLGWPSN-UHFFFAOYSA-N 0 2 315.757 2.687 50 0 DFAALN Cc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(Cl)n1 ZINC000097379392 426464889 /nfs/dbraw/zinc/46/48/89/426464889.db2.gz JVRBRSMJDIXHAR-UHFFFAOYSA-N 0 2 318.185 2.893 50 0 DFAALN CCc1ncc(CN(C)C(=O)c2cc(F)c(O)c(F)c2)s1 ZINC000097377416 426465736 /nfs/dbraw/zinc/46/57/36/426465736.db2.gz CMWLVRAMFYLMQX-UHFFFAOYSA-N 0 2 312.341 2.962 50 0 DFAALN COc1ccc(C(O)=CC(=O)c2cc(OC)ccc2O)cc1 ZINC000100499179 426482619 /nfs/dbraw/zinc/48/26/19/426482619.db2.gz XYNCIFPRLWJQBH-UHFFFAOYSA-N 0 2 300.310 2.865 50 0 DFAALN O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ncccn1 ZINC000190424331 427102974 /nfs/dbraw/zinc/10/29/74/427102974.db2.gz UJNHNUXDBWVHSW-UHFFFAOYSA-N 0 2 318.185 2.725 50 0 DFAALN C[N@@H+]1CC[C@H](C[NH2+]Cc2ncc[nH]2)[C@H]1c1ccc(Cl)c(F)c1 ZINC000252486441 427179073 /nfs/dbraw/zinc/17/90/73/427179073.db2.gz KBCDEQNUCVVROQ-MLGOLLRUSA-N 0 2 322.815 2.985 50 0 DFAALN COCc1nnc([C@@H]2CCCCN2Cc2ccncc2Cl)[nH]1 ZINC000408473769 428668576 /nfs/dbraw/zinc/66/85/76/428668576.db2.gz UMCPACGLUYFDSS-ZDUSSCGKSA-N 0 2 321.812 2.727 50 0 DFAALN CC(=O)c1c(O)cc(C)n(-c2ccc(Br)cc2)c1=O ZINC000016768624 278241785 /nfs/dbraw/zinc/24/17/85/278241785.db2.gz JOFAZFOWPMGZTG-UHFFFAOYSA-N 0 2 322.158 2.817 50 0 DFAALN COCc1csc(NS(=O)(=O)c2ccc(Cl)s2)n1 ZINC000096407110 337381966 /nfs/dbraw/zinc/38/19/66/337381966.db2.gz FYNIHPKONYKLSP-UHFFFAOYSA-N 0 2 324.836 2.805 50 0 DFAALN CC(C)c1nc2c([nH]1)C[C@H](C(=O)N[C@H](C)c1cccnc1)CC2 ZINC000299753434 528323453 /nfs/dbraw/zinc/32/34/53/528323453.db2.gz YFWMASASHVYQMI-CHWSQXEVSA-N 0 2 312.417 2.910 50 0 DFAALN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)N[C@H](C)c1cccnc1)C2 ZINC000299753434 528323458 /nfs/dbraw/zinc/32/34/58/528323458.db2.gz YFWMASASHVYQMI-CHWSQXEVSA-N 0 2 312.417 2.910 50 0 DFAALN CC(C)c1nc2c([nH]1)C[C@H](C(=O)N1CCc3cnccc31)CC2 ZINC000299751891 528323770 /nfs/dbraw/zinc/32/37/70/528323770.db2.gz SFQYICMGAOCKEA-GFCCVEGCSA-N 0 2 310.401 2.622 50 0 DFAALN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)N1CCc3cnccc31)C2 ZINC000299751891 528323777 /nfs/dbraw/zinc/32/37/77/528323777.db2.gz SFQYICMGAOCKEA-GFCCVEGCSA-N 0 2 310.401 2.622 50 0 DFAALN