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(NC1CC1)C(=O)N1CCN(Cc2c([O-])cccc2Cl)CC1 ZINC000119474098 436668102 /nfs/dbraw/zinc/66/81/02/436668102.db2.gz KJCHUODZKRRVDO-UHFFFAOYSA-N -1 3 337.807 0.968 20 10 ECCDHM CCS(=O)(=O)NC1CCN(C(=O)c2ccc(C)c(O)c2[O-])CC1 ZINC000272847134 436721557 /nfs/dbraw/zinc/72/15/57/436721557.db2.gz SDZURUHLEGIQAY-UHFFFAOYSA-N -1 3 342.417 0.950 20 10 ECCDHM Cc1ccc(C(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)c([O-])c1O ZINC000272817365 436721940 /nfs/dbraw/zinc/72/19/40/436721940.db2.gz ODWLTZSIVWUMNP-LLVKDONJSA-N -1 3 342.417 0.950 20 10 ECCDHM CC1(C)[C@H](O)C[C@@H]1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000275236912 436944975 /nfs/dbraw/zinc/94/49/75/436944975.db2.gz KKSDQPCCDBGATR-NWDGAFQWSA-N -1 3 328.390 0.653 20 10 ECCDHM CCn1cnnc1CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000299112973 437058606 /nfs/dbraw/zinc/05/86/06/437058606.db2.gz YPWQXINOJZNFCD-UHFFFAOYSA-N -1 3 339.377 0.305 20 10 ECCDHM O=S1(=O)CC[C@H](N2CCN(Cc3cc(F)ccc3[O-])CC2)C1 ZINC000179889162 437276444 /nfs/dbraw/zinc/27/64/44/437276444.db2.gz AQEPWXRNSKCXFK-AWEZNQCLSA-N -1 3 328.409 0.836 20 10 ECCDHM CC(C)(CNC(=O)c1cccc(O)c1[O-])N1CCS(=O)CC1 ZINC000279420388 437406106 /nfs/dbraw/zinc/40/61/06/437406106.db2.gz YFEFQAZPCIAGQW-UHFFFAOYSA-N -1 3 326.418 0.671 20 10 ECCDHM COC(=O)CN(CCN1CCOCC1)C(=O)c1cccc(O)c1[O-] ZINC000279264921 437387888 /nfs/dbraw/zinc/38/78/88/437387888.db2.gz JTGCEQCJYBWNJS-UHFFFAOYSA-N -1 3 338.360 0.045 20 10 ECCDHM CC1(C)CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C[C@@H]1O ZINC000279268277 437389604 /nfs/dbraw/zinc/38/96/04/437389604.db2.gz JELPMMVICGWDTO-LBPRGKRZSA-N -1 3 328.390 0.607 20 10 ECCDHM O=C(Cn1cnnn1)N1CCN(Cc2c([O-])cccc2Cl)CC1 ZINC000289966807 437453598 /nfs/dbraw/zinc/45/35/98/437453598.db2.gz YVPRJYPYSHQPML-UHFFFAOYSA-N -1 3 336.783 0.377 20 10 ECCDHM COc1c([O-])c(CNCCS(=O)(=O)N(C)C)ccc1[N+](=O)[O-] ZINC000290798238 437530450 /nfs/dbraw/zinc/53/04/50/437530450.db2.gz FCJRLJXQKVQPEW-UHFFFAOYSA-N -1 3 333.366 0.290 20 10 ECCDHM Cc1ccc(C(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)c([O-])c1O ZINC000371663712 437975818 /nfs/dbraw/zinc/97/58/18/437975818.db2.gz DXTSSOANPNQEAE-CQSZACIVSA-N -1 3 349.431 0.543 20 10 ECCDHM CNC(=O)C(=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000367375733 438201397 /nfs/dbraw/zinc/20/13/97/438201397.db2.gz WLJASNZOIBPGIE-GFCCVEGCSA-N -1 3 325.796 0.872 20 10 ECCDHM Cc1ccc(C(=O)Nc2ccc(C(=O)NCC(N)=O)cc2)c([O-])c1O ZINC000780922848 578702654 /nfs/dbraw/zinc/70/26/54/578702654.db2.gz YRWQYDFBALMSIW-UHFFFAOYSA-N -1 3 343.339 0.874 20 10 ECCDHM O=C(NCCNS(=O)(=O)c1ccccc1)c1cccc(O)c1[O-] ZINC000790515609 578875436 /nfs/dbraw/zinc/87/54/36/578875436.db2.gz DKBIFJHCBDKPQJ-UHFFFAOYSA-N -1 3 336.369 0.806 20 10 ECCDHM C[C@@H](C[S@@](C)=O)N(C)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000768451415 579125976 /nfs/dbraw/zinc/12/59/76/579125976.db2.gz UOPOLBBHEYVSNY-JLTPVHFHSA-N -1 3 348.446 0.603 20 10 ECCDHM CC1(C)CN(Cc2cc3c(cc2[O-])OC[C@H]3O)CCS1(=O)=O ZINC000768462645 579126330 /nfs/dbraw/zinc/12/63/30/579126330.db2.gz BAJOCIHLUJSMIN-CYBMUJFWSA-N -1 3 327.402 0.827 20 10 ECCDHM COc1cccc([O-])c1CN1CCN(c2nccn(C)c2=O)CC1 ZINC000769467522 579145406 /nfs/dbraw/zinc/14/54/06/579145406.db2.gz XPVPYRTWMLNXJV-UHFFFAOYSA-N -1 3 330.388 0.817 20 10 ECCDHM CCNS(=O)(=O)[C@H]1CCN(Cc2cc3c(cc2[O-])OC[C@@H]3O)C1 ZINC000770680060 579173465 /nfs/dbraw/zinc/17/34/65/579173465.db2.gz WNEXAXSFQARBSQ-FZMZJTMJSA-N -1 3 342.417 0.332 20 10 ECCDHM O=C(NCCNc1ncccc1-c1nnn[n-]1)C1=CC(=O)CS1 ZINC000738081705 579603320 /nfs/dbraw/zinc/60/33/20/579603320.db2.gz GKPNVBLNFOBLAS-UHFFFAOYSA-N -1 3 331.361 0.871 20 10 ECCDHM COCC(COC)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000836865238 588937233 /nfs/dbraw/zinc/93/72/33/588937233.db2.gz WGMMHOKMSBRRCA-UHFFFAOYSA-N -1 3 332.378 0.155 20 10 ECCDHM COC(=O)CNC(=O)CNCc1cc(Br)cc(F)c1[O-] ZINC000895451134 586183271 /nfs/dbraw/zinc/18/32/71/586183271.db2.gz GOSFMERSUYFUSE-UHFFFAOYSA-N -1 3 349.156 0.673 20 10 ECCDHM Cn1ncnc1C1(O)CN(Cc2c([O-])cccc2Br)C1 ZINC000895617224 586193122 /nfs/dbraw/zinc/19/31/22/586193122.db2.gz YMIXCHCWPKMIOU-UHFFFAOYSA-N -1 3 339.193 0.987 20 10 ECCDHM C[C@@H]1CS(=O)(=O)CCCN1Cc1cc2c(cc1[O-])OC[C@H]2O ZINC000902557724 586743299 /nfs/dbraw/zinc/74/32/99/586743299.db2.gz IMNKXMYNUQCQEC-QMTHXVAHSA-N -1 3 327.402 0.827 20 10 ECCDHM CC[C@@H]1CN(C)CCN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000818971848 587462679 /nfs/dbraw/zinc/46/26/79/587462679.db2.gz RAMYYJPAUXXEOA-GFCCVEGCSA-N -1 3 341.433 0.930 20 10 ECCDHM COc1cccc(CNC(=O)c2cc(-c3nnn[n-]3)cn2C)c1O ZINC000821868642 587634341 /nfs/dbraw/zinc/63/43/41/587634341.db2.gz TYXPWCYAUORUFG-UHFFFAOYSA-N -1 3 328.332 0.849 20 10 ECCDHM COc1cccc(CNC(=O)c2cc(-c3nn[n-]n3)cn2C)c1O ZINC000821868642 587634342 /nfs/dbraw/zinc/63/43/42/587634342.db2.gz TYXPWCYAUORUFG-UHFFFAOYSA-N -1 3 328.332 0.849 20 10 ECCDHM CCOC(=O)CN(CCCN1C(=O)CNC1=O)Cc1ccccc1[O-] ZINC000823580924 587732303 /nfs/dbraw/zinc/73/23/03/587732303.db2.gz BCGGTHIBUJSVST-UHFFFAOYSA-N -1 3 349.387 0.699 20 10 ECCDHM COc1c([O-])c(CN[C@H]2CS(=O)(=O)C[C@@H]2OC)ccc1[N+](=O)[O-] ZINC000826985115 588094110 /nfs/dbraw/zinc/09/41/10/588094110.db2.gz BSJIPFUKUMVNTC-ONGXEEELSA-N -1 3 346.361 0.211 20 10 ECCDHM CC(=O)NCCNC(=O)CCC(=O)NCc1cc(Cl)ccc1[O-] ZINC000846474779 589203293 /nfs/dbraw/zinc/20/32/93/589203293.db2.gz BIULBEFOIADBEJ-UHFFFAOYSA-N -1 3 341.795 0.694 20 10 ECCDHM Cn1c(=O)cc(N(Cc2ccccc2[O-])C[C@H]2CCCO2)n(C)c1=O ZINC000853462168 589543143 /nfs/dbraw/zinc/54/31/43/589543143.db2.gz LGYHBYZTMMDIBZ-CQSZACIVSA-N -1 3 345.399 0.975 20 10 ECCDHM C[C@H](O)[C@@H](NC(=O)C1CC1)C(=O)NCc1ccc2cccnc2c1[O-] ZINC000862027181 589915287 /nfs/dbraw/zinc/91/52/87/589915287.db2.gz LJTQEXYCPSUGAI-IINYFYTJSA-N -1 3 343.383 0.832 20 10 ECCDHM O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1cccc(O)c1[O-] ZINC000862788247 589966289 /nfs/dbraw/zinc/96/62/89/589966289.db2.gz GDURSQWYLRSLEG-SNVBAGLBSA-N -1 3 340.343 0.544 20 10 ECCDHM C[C@@H](NCCS(=O)(=O)N1CCOCC1)c1c([O-])cccc1F ZINC000886545368 590857936 /nfs/dbraw/zinc/85/79/36/590857936.db2.gz LOKIZSCMEMCCDD-LLVKDONJSA-N -1 3 332.397 0.844 20 10 ECCDHM CCS(=O)(=O)N(C)CCCNC(=O)c1ccc(C)c(O)c1[O-] ZINC000271305451 286657697 /nfs/dbraw/zinc/65/76/97/286657697.db2.gz UDYKJNVIAKQOGB-UHFFFAOYSA-N -1 3 330.406 0.808 20 10 ECCDHM CN(C)[C@@H](CNC=C1C(=O)[N-]C(=S)NC1=O)c1cccc(F)c1 ZINC000029006151 436194156 /nfs/dbraw/zinc/19/41/56/436194156.db2.gz JSTONWMFOPAXIC-LBPRGKRZSA-N -1 3 336.392 0.433 20 10 ECCDHM CC(C)C(=O)NCCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000055183602 436568646 /nfs/dbraw/zinc/56/86/46/436568646.db2.gz SHNUOSPIPNNYDW-UHFFFAOYSA-N -1 3 343.405 0.266 20 10 ECCDHM CN(Cc1cnn(C)c1)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000055184192 436568766 /nfs/dbraw/zinc/56/87/66/436568766.db2.gz UVTDMUDZCKOVQG-UHFFFAOYSA-N -1 3 338.389 0.769 20 10 ECCDHM CC[C@H](C)[C@@H](O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000269388124 436665783 /nfs/dbraw/zinc/66/57/83/436665783.db2.gz WSHBFXDOUWWWIS-ZANVPECISA-N -1 3 330.406 0.901 20 10 ECCDHM CCN(Cc1cc(Br)ccc1[O-])C(=O)[C@H](N)CC(N)=O ZINC000269655884 436667834 /nfs/dbraw/zinc/66/78/34/436667834.db2.gz FJVCZEJFGMXFDZ-SNVBAGLBSA-N -1 3 344.209 0.706 20 10 ECCDHM COC(=O)[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(C)C ZINC000271200631 436678929 /nfs/dbraw/zinc/67/89/29/436678929.db2.gz IUMBCDUKMQJTPE-LBPRGKRZSA-N -1 3 344.389 0.691 20 10 ECCDHM COC(=O)[C@@H](C)CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000271274871 436680118 /nfs/dbraw/zinc/68/01/18/436680118.db2.gz NACOHJQGBAXZLL-QMMMGPOBSA-N -1 3 330.362 0.303 20 10 ECCDHM Cc1ccc(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)c([O-])c1O ZINC000272817367 436722178 /nfs/dbraw/zinc/72/21/78/436722178.db2.gz ODWLTZSIVWUMNP-NSHDSACASA-N -1 3 342.417 0.950 20 10 ECCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N(CCO)CC(F)F)c1 ZINC000279901318 436849132 /nfs/dbraw/zinc/84/91/32/436849132.db2.gz ZTAGAGQIQJTMPF-UHFFFAOYSA-N -1 3 338.332 0.463 20 10 ECCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N(CCO)C2CCC2)c1 ZINC000275954978 437035272 /nfs/dbraw/zinc/03/52/72/437035272.db2.gz JUBJLCAJZUJHFE-UHFFFAOYSA-N -1 3 328.390 0.751 20 10 ECCDHM CN(C[C@@H]1CCCN(C(=O)c2cccc(O)c2[O-])C1)S(C)(=O)=O ZINC000285888026 437086191 /nfs/dbraw/zinc/08/61/91/437086191.db2.gz DWBQZWZHRXDZGO-NSHDSACASA-N -1 3 342.417 0.841 20 10 ECCDHM CN(CCCN1CCN(C)CC1)C(=O)c1c(F)ccc(O)c1[O-] ZINC000276639392 437140578 /nfs/dbraw/zinc/14/05/78/437140578.db2.gz UVHMJFIUCVYKPB-UHFFFAOYSA-N -1 3 325.384 0.946 20 10 ECCDHM CC(=O)c1cc(F)cc(CN2CCC[C@]3(C2)NC(=O)NC3=O)c1[O-] ZINC000279004967 437363894 /nfs/dbraw/zinc/36/38/94/437363894.db2.gz DJPUJCGUFKIJMB-MRXNPFEDSA-N -1 3 335.335 0.908 20 10 ECCDHM C[C@H]1OCC[C@@]1(O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000279489914 437415404 /nfs/dbraw/zinc/41/54/04/437415404.db2.gz NEAZCNASAJXQEZ-YMTOWFKASA-N -1 3 344.389 0.033 20 10 ECCDHM CC(=O)c1cc(F)cc(CN2CCC(S(N)(=O)=O)CC2)c1[O-] ZINC000367097254 438165934 /nfs/dbraw/zinc/16/59/34/438165934.db2.gz YYAIOJGEZRUMKK-UHFFFAOYSA-N -1 3 330.381 0.987 20 10 ECCDHM Cn1cncc1CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000753971965 579410094 /nfs/dbraw/zinc/41/00/94/579410094.db2.gz WXPBQOZDKSSRDA-UHFFFAOYSA-N -1 3 338.389 0.470 20 10 ECCDHM CNS(=O)(=O)c1cccc(CNC(=O)c2cccc(O)c2[O-])c1 ZINC000790535343 578875536 /nfs/dbraw/zinc/87/55/36/578875536.db2.gz HSAIQXYXYFJFDW-UHFFFAOYSA-N -1 3 336.369 0.936 20 10 ECCDHM C[C@H]1C[C@@H](NC(=O)c2cccc(O)c2[O-])C(=O)N1c1cnn(C)c1 ZINC000790811188 578882551 /nfs/dbraw/zinc/88/25/51/578882551.db2.gz LZPNIVVIFRWXBK-JOYOIKCWSA-N -1 3 330.344 0.755 20 10 ECCDHM O=S1(=O)CC[C@@H](N(Cc2cc3c(cc2[O-])OC[C@@H]3O)C2CC2)C1 ZINC000768441471 579125586 /nfs/dbraw/zinc/12/55/86/579125586.db2.gz JDFDSXODRUASDM-DOMZBBRYSA-N -1 3 339.413 0.970 20 10 ECCDHM O=S1(=O)CC[C@H](N(Cc2cc3c(cc2[O-])OC[C@@H]3O)C2CC2)C1 ZINC000768441478 579125604 /nfs/dbraw/zinc/12/56/04/579125604.db2.gz JDFDSXODRUASDM-WFASDCNBSA-N -1 3 339.413 0.970 20 10 ECCDHM CCNS(=O)(=O)[C@@H]1CCN(Cc2cc3c(cc2[O-])OC[C@H]3O)C1 ZINC000770680053 579173404 /nfs/dbraw/zinc/17/34/04/579173404.db2.gz WNEXAXSFQARBSQ-BXUZGUMPSA-N -1 3 342.417 0.332 20 10 ECCDHM C[C@@](O)(CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C1CC1 ZINC000743716466 579801470 /nfs/dbraw/zinc/80/14/70/579801470.db2.gz WMGKKWLOOSZPCV-CQSZACIVSA-N -1 3 328.390 0.655 20 10 ECCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCC[C@@H]2CO)c1 ZINC000837087605 588941713 /nfs/dbraw/zinc/94/17/13/588941713.db2.gz HVWPIZCIWOTPFY-BXKDBHETSA-N -1 3 328.390 0.655 20 10 ECCDHM Cc1cc([O-])c(CN2CCN3[C@@H](CNS3(=O)=O)C2)c(Cl)c1 ZINC000897277409 586292746 /nfs/dbraw/zinc/29/27/46/586292746.db2.gz HQEJAOLCIGTYGF-JTQLQIEISA-N -1 3 331.825 0.688 20 10 ECCDHM COc1cc(Cl)cc(CN2CCN3[C@H](CNS3(=O)=O)C2)c1[O-] ZINC000897279578 586293002 /nfs/dbraw/zinc/29/30/02/586293002.db2.gz UABUZBLAHYVILZ-LLVKDONJSA-N -1 3 347.824 0.388 20 10 ECCDHM COc1cc(Cl)cc(CN2CCN3[C@@H](CNS3(=O)=O)C2)c1[O-] ZINC000897279579 586293147 /nfs/dbraw/zinc/29/31/47/586293147.db2.gz UABUZBLAHYVILZ-NSHDSACASA-N -1 3 347.824 0.388 20 10 ECCDHM 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CC[C@](C)(NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)OC ZINC000271300932 436679003 /nfs/dbraw/zinc/67/90/03/436679003.db2.gz QTZGFPOKGMFPSP-AWEZNQCLSA-N -1 3 344.389 0.835 20 10 ECCDHM C[C@]1(O)CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000271165302 436679924 /nfs/dbraw/zinc/67/99/24/436679924.db2.gz WQJDRXPDLMUMAS-AWEZNQCLSA-N -1 3 328.390 0.751 20 10 ECCDHM CCN1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1=O ZINC000273473533 436758312 /nfs/dbraw/zinc/75/83/12/436758312.db2.gz KFENDKDNOBFVJN-UHFFFAOYSA-N -1 3 341.389 0.068 20 10 ECCDHM CN(C)C(=O)CN1C(=O)CN(Cc2cc(Cl)ccc2[O-])C1=O ZINC000279912340 436849235 /nfs/dbraw/zinc/84/92/35/436849235.db2.gz LSLHOQSPVIMUIP-UHFFFAOYSA-N -1 3 325.752 0.898 20 10 ECCDHM CC1(C)[C@H](O)C[C@H]1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000275238733 436944325 /nfs/dbraw/zinc/94/43/25/436944325.db2.gz KKSDQPCCDBGATR-VXGBXAGGSA-N -1 3 328.390 0.653 20 10 ECCDHM CC(=O)c1cc(F)cc(CN2CC[C@H](NS(C)(=O)=O)C2)c1[O-] ZINC000175681614 437112343 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CC(=O)NCC(=O)N1CCCN(C(=O)c2ccc(C)c(O)c2[O-])CC1 ZINC000529916138 439472358 /nfs/dbraw/zinc/47/23/58/439472358.db2.gz DJYGFKBFJRYHKT-UHFFFAOYSA-N -1 3 349.387 0.217 20 10 ECCDHM Cc1ccc(C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)c([O-])c1O ZINC000780860432 578701369 /nfs/dbraw/zinc/70/13/69/578701369.db2.gz FHGDZOMFOZVAIF-GFCCVEGCSA-N -1 3 347.415 0.831 20 10 ECCDHM Cc1ccc(C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)c([O-])c1O ZINC000780860443 578701438 /nfs/dbraw/zinc/70/14/38/578701438.db2.gz FHGDZOMFOZVAIF-LBPRGKRZSA-N -1 3 347.415 0.831 20 10 ECCDHM C[C@@H]1CN(C)C(=O)CN1C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000783755922 578745231 /nfs/dbraw/zinc/74/52/31/578745231.db2.gz IQYOJUUHVBXCFQ-SECBINFHSA-N -1 3 341.389 0.066 20 10 ECCDHM Cn1c2[nH]c(COC(=O)c3cc([O-])cs3)nc2c(=O)n(C)c1=O ZINC000785317564 578766155 /nfs/dbraw/zinc/76/61/55/578766155.db2.gz RGEXNRHHOOVEFF-UHFFFAOYSA-N -1 3 336.329 0.084 20 10 ECCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCc2ncccc2O)c1 ZINC000792614643 578911950 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[O-]c1ccccc1C[NH2+]C[C@@H]1CNc2c(-c3nn[n-]n3)cnn2C1 ZINC000738400086 579627441 /nfs/dbraw/zinc/62/74/41/579627441.db2.gz BYBCTZPIDASHMW-SNVBAGLBSA-N -1 3 326.364 0.600 20 10 ECCDHM C[C@H](O)[C@@H]1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000747616971 579853455 /nfs/dbraw/zinc/85/34/55/579853455.db2.gz MQCVIABOUPEMDK-WDEREUQCSA-N -1 3 342.417 0.997 20 10 ECCDHM CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)NCc1cc(Cl)ccc1[O-] ZINC000821141212 587574991 /nfs/dbraw/zinc/57/49/91/587574991.db2.gz IRDJZFVQWXXGPE-PWSUYJOCSA-N -1 3 348.808 0.657 20 10 ECCDHM CCOC(=O)c1cnn2c1[nH]c(CN1C[C@H](C(=O)[O-])[C@H](C)C1)cc2=O ZINC000829889429 588346392 /nfs/dbraw/zinc/34/63/92/588346392.db2.gz AQZAZGZYPOUNMV-SKDRFNHKSA-N -1 3 348.359 0.764 20 10 ECCDHM O=C(NCc1cc(Br)ccc1[O-])[C@@H]1CCS(=O)(=O)N1 ZINC000846140038 589188446 /nfs/dbraw/zinc/18/84/46/589188446.db2.gz ZBOAPCRWJQYGKH-VIFPVBQESA-N -1 3 349.206 0.463 20 10 ECCDHM O=C(CCCN1C(=O)CNC1=O)NCc1cc(Cl)ccc1[O-] ZINC000846478693 589203396 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