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([O-])CC[N@H+](Cc1cccc(F)c1[O-])C[C@H]1CCCO1 ZINC001608722306 1164620177 /nfs/dbraw/zinc/62/01/77/1164620177.db2.gz OBIHPSLPRMGYDP-GFCCVEGCSA-N -1 1 297.326 1.987 20 10 CDCDMM CCOC(=O)[C@H]1C(=O)CCCN1Cc1c([O-])cccc1F ZINC001137837634 936418616 /nfs/dbraw/zinc/41/86/16/936418616.db2.gz OVKHBNDYACTZSH-CQSZACIVSA-N -1 1 295.310 1.628 20 10 CDCDMM [O-]c1c(Cl)cc(F)cc1CN1CC[C@H](CO)[C@H](O)C1 ZINC001237808628 917630738 /nfs/dbraw/zinc/63/07/38/917630738.db2.gz VBYZNDRYBOMYFI-PRHODGIISA-N -1 1 289.734 1.360 20 10 CDCDMM CO[C@@H]1CN(Cc2cc(Cl)cc(C(C)=O)c2[O-])C[C@H]1O ZINC000396000851 936699298 /nfs/dbraw/zinc/69/92/98/936699298.db2.gz NCIKIMTVBWPKPA-CHWSQXEVSA-N -1 1 299.754 1.440 20 10 CDCDMM CCN(CC(C)(C)O)C(=O)c1ccc(O)c([O-])c1Cl ZINC001193233390 923552449 /nfs/dbraw/zinc/55/24/49/923552449.db2.gz YIHFSIOEOFPIRZ-UHFFFAOYSA-N -1 1 287.743 1.984 20 10 CDCDMM CC(=O)[C@@H]1CCCN1C(=O)c1ccc(O)c([O-])c1Cl ZINC001193231928 923553063 /nfs/dbraw/zinc/55/30/63/923553063.db2.gz BIYSEXQUOYYGIJ-VIFPVBQESA-N -1 1 283.711 1.945 20 10 CDCDMM COC(=O)[C@@H]1COCCN1Cc1cc(F)c(F)cc1[O-] ZINC001142524969 937027780 /nfs/dbraw/zinc/02/77/80/937027780.db2.gz RKDCMQLECNYBQG-NSHDSACASA-N -1 1 287.262 1.044 20 10 CDCDMM O=C(CNc1ccnc2ccnn21)c1ccc([O-])c(O)c1 ZINC001159272575 938716570 /nfs/dbraw/zinc/71/65/70/938716570.db2.gz PSYYJFRCCQYQGV-UHFFFAOYSA-N -1 1 284.275 1.435 20 10 CDCDMM CC(=O)[C@@H]1CN(Cc2cc(Cl)c([O-])cc2O)CCO1 ZINC001232266231 943194041 /nfs/dbraw/zinc/19/40/41/943194041.db2.gz SCQVNCKHTHTJLJ-ZDUSSCGKSA-N -1 1 285.727 1.541 20 10 CDCDMM N#CN1CCN(Cc2cc(Cl)c([O-])cc2O)CC1 ZINC001232266273 943194254 /nfs/dbraw/zinc/19/42/54/943194254.db2.gz UABKAEIKKRRZJU-UHFFFAOYSA-N -1 1 267.716 1.350 20 10 CDCDMM CCN1CC(Oc2cc([O-])c(O)cc2C(C)=O)C1 ZINC001234473975 943857027 /nfs/dbraw/zinc/85/70/27/943857027.db2.gz MGSJHTYUETZDBE-UHFFFAOYSA-N -1 1 251.282 1.383 20 10 CDCDMM CC(=O)c1cc(O)c([O-])cc1OC[C@H]1COCCO1 ZINC001234473815 943858869 /nfs/dbraw/zinc/85/88/69/943858869.db2.gz KGFRKEFJVICUDS-SECBINFHSA-N -1 1 268.265 1.095 20 10 CDCDMM COc1c([O-])c(C[N@@H+]2CCC[C@@H]2C(=O)[O-])ccc1[N+](=O)[O-] ZINC001594048557 957958935 /nfs/dbraw/zinc/95/89/35/957958935.db2.gz SOWIGVJJTFRGSE-SNVBAGLBSA-N -1 1 296.279 1.358 20 10 CDCDMM COc1c([O-])c(C[N@H+]2CCC[C@@H]2C(=O)[O-])ccc1[N+](=O)[O-] ZINC001594048557 957958947 /nfs/dbraw/zinc/95/89/47/957958947.db2.gz SOWIGVJJTFRGSE-SNVBAGLBSA-N -1 1 296.279 1.358 20 10 CDCDMM C[C@@H](O)CCCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000295219732 378661383 /nfs/dbraw/zinc/66/13/83/378661383.db2.gz MZRKIGYUKGDHHZ-SSDOTTSWSA-N -1 1 257.261 1.128 20 10 CDCDMM O=C(NCCCCCO)c1c([O-])c(O)ccc1F ZINC000296330164 378726887 /nfs/dbraw/zinc/72/68/87/378726887.db2.gz PHPYTZWPYYGEEM-UHFFFAOYSA-N -1 1 257.261 1.129 20 10 CDCDMM Cn1cnnc1[C@@H]1CCC[N@H+]1Cc1ccccc1O ZINC000179582788 391213130 /nfs/dbraw/zinc/21/31/30/391213130.db2.gz 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/nfs/dbraw/zinc/22/36/99/622223699.db2.gz MCXPSYHFVHVHQF-KHQFGBGNSA-N -1 1 281.283 1.080 20 10 CDCDMM CC(C)n1cncc1C=C1SC(=S)[N-]C1=O ZINC000901415862 624227755 /nfs/dbraw/zinc/22/77/55/624227755.db2.gz AYEMTUDAFFKSNW-BAQGIRSFSA-N -1 1 253.352 1.953 20 10 CDCDMM COC[C@@H](C)CC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000784098185 678945419 /nfs/dbraw/zinc/94/54/19/678945419.db2.gz JHDRYUVMVMVLHH-VIFPVBQESA-N -1 1 282.292 1.496 20 10 CDCDMM O=C(CCCF)OCC(=O)c1ccc([O-])c(O)c1 ZINC000850193216 679372145 /nfs/dbraw/zinc/37/21/45/679372145.db2.gz AWQQDBLAOXSDBO-UHFFFAOYSA-N -1 1 256.229 1.573 20 10 CDCDMM COc1ccc(O)c([C@H](C)NCc2n[nH]c(=O)[n-]2)c1 ZINC000392476898 679379356 /nfs/dbraw/zinc/37/93/56/679379356.db2.gz YLDITQGVRARVNL-ZETCQYMHSA-N -1 1 264.285 1.075 20 10 CDCDMM CCC[C@H](CNC(=O)c1c(F)ccc(O)c1[O-])OC ZINC000833369540 677811193 /nfs/dbraw/zinc/81/11/93/677811193.db2.gz BVWYHGQZCDKLHF-MRVPVSSYSA-N -1 1 271.288 1.782 20 10 CDCDMM CC[C@@H](C[C@H](C)CO)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000827472414 678104389 /nfs/dbraw/zinc/10/43/89/678104389.db2.gz GFIXEWBVVLTLAB-IUCAKERBSA-N -1 1 285.315 1.764 20 10 CDCDMM Cc1ncoc1C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000784040110 677889484 /nfs/dbraw/zinc/88/94/84/677889484.db2.gz OZVWBHMEAAGWDM-UHFFFAOYSA-N -1 1 277.232 1.434 20 10 CDCDMM C[C@H]1CO[C@H](C(=O)OCC(=O)c2ccc([O-])c(O)c2)C1 ZINC000885569723 678931255 /nfs/dbraw/zinc/93/12/55/678931255.db2.gz GCCIAHDAUDTXMU-OQPBUACISA-N -1 1 280.276 1.249 20 10 CDCDMM C[C@H]1CO[C@@H](C(=O)OCC(=O)c2ccc([O-])c(O)c2)C1 ZINC000885569721 679051989 /nfs/dbraw/zinc/05/19/89/679051989.db2.gz GCCIAHDAUDTXMU-AMIZOPFISA-N -1 1 280.276 1.249 20 10 CDCDMM Cc1ccc(CC(=O)OCC(=O)c2ccc([O-])c(O)c2)o1 ZINC000784364382 679054370 /nfs/dbraw/zinc/05/43/70/679054370.db2.gz BBWYLQWFNLCJQK-UHFFFAOYSA-N -1 1 290.271 1.968 20 10 CDCDMM O=C1[N-]C(=S)NC(=O)C1=CNc1cccc2cnccc21 ZINC000060860895 679218027 /nfs/dbraw/zinc/21/80/27/679218027.db2.gz LPURDBDPZYQVAV-UHFFFAOYSA-N -1 1 298.327 1.062 20 10 CDCDMM COC(=O)[C@@H](C)CN(C)C(=O)c1c(F)ccc(O)c1[O-] ZINC000790069784 679532898 /nfs/dbraw/zinc/53/28/98/679532898.db2.gz UEUZDGPJPHQUNJ-ZETCQYMHSA-N -1 1 285.271 1.118 20 10 CDCDMM O=C(CNc1ccncc1F)c1ccc([O-])c(O)c1 ZINC001170315327 1162334642 /nfs/dbraw/zinc/33/46/42/1162334642.db2.gz UZMQDQKRMXRDKO-UHFFFAOYSA-N -1 1 262.240 1.349 20 10 CDCDMM Cc1cncnc1NCC(=O)c1ccc([O-])c(O)c1 ZINC001170314877 1162334894 /nfs/dbraw/zinc/33/48/94/1162334894.db2.gz JQIWXJNVKCRBQO-UHFFFAOYSA-N -1 1 259.265 1.491 20 10 CDCDMM C[C@H]1[C@@H](C(=O)[O-])CC[N@H+]1Cc1ccc(F)c(F)c1[O-] ZINC001604637340 1163261419 /nfs/dbraw/zinc/26/14/19/1163261419.db2.gz RFWRHWCNGVGHDW-CBAPKCEASA-N -1 1 271.263 1.965 20 10 CDCDMM CCOC(=O)[C@@H]1CN(Cc2cccc(F)c2[O-])CCC1=O ZINC001138123932 936473510 /nfs/dbraw/zinc/47/35/10/936473510.db2.gz RXAZSIQQFLGRBX-LLVKDONJSA-N -1 1 295.310 1.485 20 10 CDCDMM COC[C@H](NC(=O)c1ccc(O)c([O-])c1Cl)C1CC1 ZINC001193247107 923564623 /nfs/dbraw/zinc/56/46/23/923564623.db2.gz LBBHFUHSIGMEHE-VIFPVBQESA-N -1 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/nfs/dbraw/zinc/32/09/08/617320908.db2.gz XMIBPEBMYNKWDD-SSDOTTSWSA-N -1 1 270.716 1.173 20 10 CDCDMM C[C@@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@@H]1O ZINC000897683602 621071363 /nfs/dbraw/zinc/07/13/63/621071363.db2.gz FITKFBADGJUSDO-HQJQHLMTSA-N -1 1 286.715 1.766 20 10 CDCDMM O=C1[N-]C(=S)SC1=Cc1ccc2c(c1)NC(=O)CO2 ZINC000149664347 628324046 /nfs/dbraw/zinc/32/40/46/628324046.db2.gz ZIYDFKARKQYMMF-WTKPLQERSA-N -1 1 292.341 1.506 20 10 CDCDMM CCCSCC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000801324296 684112223 /nfs/dbraw/zinc/11/22/23/684112223.db2.gz QJIVKXKQAHDFIX-UHFFFAOYSA-N -1 1 284.333 1.967 20 10 CDCDMM CO[C@@](C)(C(=O)OCC(=O)c1ccc([O-])c(O)c1)C1CC1 ZINC000812660907 679766511 /nfs/dbraw/zinc/76/65/11/679766511.db2.gz BDKADBOBWZTDME-OAHLLOKOSA-N -1 1 294.303 1.639 20 10 CDCDMM COc1ncccc1CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000789955593 679805788 /nfs/dbraw/zinc/80/57/88/679805788.db2.gz XECNLYFKRIAKIP-UHFFFAOYSA-N -1 1 292.266 1.571 20 10 CDCDMM O=C(N[C@@H]1CCCSC1)c1c(F)ccc(O)c1[O-] 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/nfs/dbraw/zinc/01/60/37/726016037.db2.gz SSTCTBWQOPIZHV-YWEYNIOJSA-N -1 1 282.346 1.301 20 10 CDCDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cn1 ZINC000788138884 726931165 /nfs/dbraw/zinc/93/11/65/726931165.db2.gz HFNZDPXLAZSRHA-UHFFFAOYSA-N -1 1 264.306 1.896 20 10 CDCDMM O=C(COC(=O)c1cncs1)c1ccc([O-])c(O)c1 ZINC000782619472 727148761 /nfs/dbraw/zinc/14/87/61/727148761.db2.gz MQLXANRBOJQPCO-UHFFFAOYSA-N -1 1 279.273 1.594 20 10 CDCDMM N#CN1CCN(Cc2cc(F)c(F)cc2[O-])CC1 ZINC001142534369 908883274 /nfs/dbraw/zinc/88/32/74/908883274.db2.gz HDUAQOWGWFRVAO-UHFFFAOYSA-N -1 1 253.252 1.269 20 10 CDCDMM O=S(=O)([N-]Cc1cccc(O)c1O)c1nccs1 ZINC001187918019 920723835 /nfs/dbraw/zinc/72/38/35/920723835.db2.gz ODAWRBUSNNWVTP-UHFFFAOYSA-N -1 1 286.334 1.033 20 10 CDCDMM CCCOCCNC(=O)c1ccc(O)c([O-])c1Cl ZINC001193237164 923557589 /nfs/dbraw/zinc/55/75/89/923557589.db2.gz ZCYWWVVLOWKYDT-UHFFFAOYSA-N -1 1 273.716 1.908 20 10 CDCDMM CN1C[C@@H](NC(=O)c2ccc(O)c([O-])c2Cl)CCC1=O ZINC001193236938 923557883 /nfs/dbraw/zinc/55/78/83/923557883.db2.gz UINXQAWUGKJTDF-ZETCQYMHSA-N -1 1 298.726 1.102 20 10 CDCDMM O=C(N[C@H]1CCC[C@H]1CO)c1ccc(O)c([O-])c1Cl ZINC001193246998 923564864 /nfs/dbraw/zinc/56/48/64/923564864.db2.gz GXZBJOYWXWNWTO-CBAPKCEASA-N -1 1 285.727 1.642 20 10 CDCDMM CCC[C@@H](OC)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000837802870 936856817 /nfs/dbraw/zinc/85/68/17/936856817.db2.gz CVRBKHKSFIXFEI-CYBMUJFWSA-N -1 1 282.292 1.639 20 10 CDCDMM [O-]c1cc(F)c(F)cc1CN1CC(N2CC[C@H](F)C2)C1 ZINC001142524815 937027463 /nfs/dbraw/zinc/02/74/63/937027463.db2.gz LUKFVTVXGRNEHR-JTQLQIEISA-N -1 1 286.297 1.898 20 10 CDCDMM C[C@@]1(CO)CCN(Cc2c([O-])c(F)ccc2F)C[C@@H]1O ZINC001139683486 937402947 /nfs/dbraw/zinc/40/29/47/937402947.db2.gz DGFMJIDEVQGXAO-JSGCOSHPSA-N -1 1 287.306 1.236 20 10 CDCDMM C[N@H+](Cc1ccc(C(=O)[O-])cc1[O-])C1CCOCC1 ZINC001231445886 942892111 /nfs/dbraw/zinc/89/21/11/942892111.db2.gz CFRVAEXUJHFQIG-UHFFFAOYSA-N -1 1 265.309 1.701 20 10 CDCDMM C[N@@H+](Cc1ccc(C(=O)[O-])cc1[O-])C1CCOCC1 ZINC001231445886 942892112 /nfs/dbraw/zinc/89/21/12/942892112.db2.gz CFRVAEXUJHFQIG-UHFFFAOYSA-N -1 1 265.309 1.701 20 10 CDCDMM O=C1CCCN(Cc2cc(Cl)c([O-])cc2O)C1 ZINC001232268802 943197755 /nfs/dbraw/zinc/19/77/55/943197755.db2.gz SGLRGQLAJXTKKB-UHFFFAOYSA-N -1 1 255.701 1.916 20 10 CDCDMM Cn1ncc2c1CN(Cc1c([O-])ccc(F)c1F)C2 ZINC001233335387 943548980 /nfs/dbraw/zinc/54/89/80/943548980.db2.gz SOJCVKYEILYHGB-UHFFFAOYSA-N -1 1 265.263 1.920 20 10 CDCDMM CC(=O)c1cc(O)c([O-])cc1OC1=C(C)[C@H](C)OC1=O ZINC001234476185 943860170 /nfs/dbraw/zinc/86/01/70/943860170.db2.gz LNRZBNUWCFPWMV-QMMMGPOBSA-N -1 1 278.260 1.899 20 10 CDCDMM C[C@@H]1CN(Cc2c([O-])ccc(F)c2Cl)CC(=O)N1 ZINC001237122053 944661523 /nfs/dbraw/zinc/66/15/23/944661523.db2.gz RKHNVRGUTUFDPG-SSDOTTSWSA-N -1 1 272.707 1.505 20 10 CDCDMM COC[C@]1(C(=O)[O-])CN(Cc2cccc(C)c2O)CCO1 ZINC001593982875 956725560 /nfs/dbraw/zinc/72/55/60/956725560.db2.gz DGVRISVVKMASIA-HNNXBMFYSA-N -1 1 295.335 1.003 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/nfs/dbraw/zinc/89/90/07/596899007.db2.gz BQNZVXQEOMQNPJ-LLVKDONJSA-N -1 1 272.304 1.847 20 10 CDCDMM NC(=O)CCCC(=O)NCc1cccc(Cl)c1[O-] ZINC000890758465 617320631 /nfs/dbraw/zinc/32/06/31/617320631.db2.gz ZHZWTTSHMCGDKC-UHFFFAOYSA-N -1 1 270.716 1.317 20 10 CDCDMM O=C(C[C@H]1CCNC1=O)NCc1cccc(Cl)c1[O-] ZINC000890762746 617322427 /nfs/dbraw/zinc/32/24/27/617322427.db2.gz HLZYPQQRCRNCFN-MRVPVSSYSA-N -1 1 282.727 1.188 20 10 CDCDMM COc1cnc(NCC(=O)c2ccc([O-])c(O)c2)nc1C ZINC001170313902 1162334764 /nfs/dbraw/zinc/33/47/64/1162334764.db2.gz IAQUCQNXEQTGDU-UHFFFAOYSA-N -1 1 289.291 1.500 20 10 CDCDMM Cn1ccc2nc(NCC(=O)c3ccc([O-])c(O)c3)cnc21 ZINC001170315345 1162335107 /nfs/dbraw/zinc/33/51/07/1162335107.db2.gz VQDKGGJNAJSLGP-UHFFFAOYSA-N -1 1 298.302 1.674 20 10 CDCDMM Oc1ccc(CCNc2cccnc2-c2nnn[n-]2)cc1O ZINC001609611132 1165005337 /nfs/dbraw/zinc/00/53/37/1165005337.db2.gz OZKPNMYYMFKOAL-UHFFFAOYSA-N -1 1 298.306 1.328 20 10 CDCDMM Oc1ccc(CCNc2cccnc2-c2nn[n-]n2)cc1O ZINC001609611132 1165005341 /nfs/dbraw/zinc/00/53/41/1165005341.db2.gz OZKPNMYYMFKOAL-UHFFFAOYSA-N -1 1 298.306 1.328 20 10 CDCDMM C[C@@H](NC(=O)c1coc(-c2nnn[n-]2)c1)c1ccccc1O ZINC001591730189 1173691330 /nfs/dbraw/zinc/69/13/30/1173691330.db2.gz XZKZABAGYBDVMW-MRVPVSSYSA-N -1 1 299.290 1.656 20 10 CDCDMM C[C@@H](NC(=O)c1coc(-c2nn[n-]n2)c1)c1ccccc1O ZINC001591730189 1173691333 /nfs/dbraw/zinc/69/13/33/1173691333.db2.gz XZKZABAGYBDVMW-MRVPVSSYSA-N -1 1 299.290 1.656 20 10 CDCDMM C[C@@H](NCc1cnn(C)n1)c1c([O-])cccc1F ZINC000886609268 729096943 /nfs/dbraw/zinc/09/69/43/729096943.db2.gz PVZDDSATAYFGCG-MRVPVSSYSA-N -1 1 250.277 1.511 20 10 CDCDMM C[C@H](C(=O)OCC(=O)c1ccc([O-])c(O)c1)C1CC1 ZINC000783982630 729462083 /nfs/dbraw/zinc/46/20/83/729462083.db2.gz VZRAEJKVXHZNLM-QMMMGPOBSA-N -1 1 264.277 1.870 20 10 CDCDMM C[C@](O)(CC(=O)OCC(=O)c1ccc([O-])c(O)c1)C1CC1 ZINC000784364589 729523322 /nfs/dbraw/zinc/52/33/22/729523322.db2.gz GQZQVNHSELYWER-HNNXBMFYSA-N -1 1 294.303 1.375 20 10 CDCDMM C[C@H](C[NH2+]Cc1cc(Br)ccc1[O-])C(=O)[O-] ZINC000848637305 729715363 /nfs/dbraw/zinc/71/53/63/729715363.db2.gz FFNKENQVLZHAJP-SSDOTTSWSA-N -1 1 288.141 1.965 20 10 CDCDMM CC(C)c1ccccc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000048402952 729962361 /nfs/dbraw/zinc/96/23/61/729962361.db2.gz SSERLLRHRLMNSW-UHFFFAOYSA-N -1 1 289.360 1.637 20 10 CDCDMM Cc1cccc(C(=O)OCC(=O)c2ccc([O-])c(O)c2)n1 ZINC000782306861 729976121 /nfs/dbraw/zinc/97/61/21/729976121.db2.gz VUHXUXHSEOPVIV-UHFFFAOYSA-N -1 1 287.271 1.841 20 10 CDCDMM CCNC(=O)CN(C)Cc1cc(F)c(F)cc1[O-] ZINC001142508813 908833001 /nfs/dbraw/zinc/83/30/01/908833001.db2.gz MGWRDRUWHHOKBO-UHFFFAOYSA-N -1 1 258.268 1.238 20 10 CDCDMM COC(=O)[C@H]1CCCN1Cc1c([O-])cccc1F ZINC001137831929 936416685 /nfs/dbraw/zinc/41/66/85/936416685.db2.gz SQJJLQMFLDJZAC-LLVKDONJSA-N -1 1 253.273 1.669 20 10 CDCDMM [O-]c1cc(F)c(F)cc1CN1C[C@H](F)C[C@@H](CO)C1 ZINC001142508555 937025364 /nfs/dbraw/zinc/02/53/64/937025364.db2.gz CRVDNQROZHCOQI-PSASIEDQSA-N -1 1 275.270 1.823 20 10 CDCDMM CC[C@@H](OC)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000783263092 937270709 /nfs/dbraw/zinc/27/07/09/937270709.db2.gz GGRFEOLZISXGQP-GFCCVEGCSA-N -1 1 268.265 1.249 20 10 CDCDMM Cc1cnc(C(=O)NCc2c(O)cccc2F)c([O-])c1 ZINC001156170286 938327620 /nfs/dbraw/zinc/32/76/20/938327620.db2.gz JYQHRWRBVMIJQG-UHFFFAOYSA-N -1 1 276.267 1.870 20 10 CDCDMM O=C([O-])c1ccc(C[N@H+]2CCC[C@@H](CCO)C2)c([O-])c1 ZINC001231452942 942896128 /nfs/dbraw/zinc/89/61/28/942896128.db2.gz XLMCPRAOXAGEBB-NSHDSACASA-N -1 1 279.336 1.685 20 10 CDCDMM O=C([O-])c1ccc(C[N@@H+]2CCC[C@@H](CCO)C2)c([O-])c1 ZINC001231452942 942896129 /nfs/dbraw/zinc/89/61/29/942896129.db2.gz XLMCPRAOXAGEBB-NSHDSACASA-N -1 1 279.336 1.685 20 10 CDCDMM [O-]c1cc(O)c(CN2CCn3cnnc3C2)cc1Cl ZINC001232258606 943190398 /nfs/dbraw/zinc/19/03/98/943190398.db2.gz AWWUHWWQRDZKOT-UHFFFAOYSA-N -1 1 280.715 1.359 20 10 CDCDMM CC(=O)c1cc(O)c([O-])cc1O[C@@H]1CCN(C(C)=O)C1 ZINC001234473654 943857913 /nfs/dbraw/zinc/85/79/13/943857913.db2.gz 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CSCC[C@H](O)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890760667 617321423 /nfs/dbraw/zinc/32/14/23/617321423.db2.gz VMSMWBKFNWKBEB-JTQLQIEISA-N -1 1 289.784 1.776 20 10 CDCDMM CC=CC=CC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000916590046 632025930 /nfs/dbraw/zinc/02/59/30/632025930.db2.gz BGAIYKNTYGYQON-MQQKCMAXSA-N -1 1 262.261 1.956 20 10 CDCDMM O=C(NCc1ccc(O)cc1)c1c([O-])c(O)ccc1F ZINC000790068869 1162123760 /nfs/dbraw/zinc/12/37/60/1162123760.db2.gz GZCOUMBYTJBBRB-UHFFFAOYSA-N -1 1 277.251 1.873 20 10 CDCDMM Cc1noc([C@H](C)NC(=O)c2c(F)ccc(O)c2[O-])n1 ZINC000825636201 1165491053 /nfs/dbraw/zinc/49/10/53/1165491053.db2.gz AIYDVHAYORHCCX-YFKPBYRVSA-N -1 1 281.243 1.419 20 10 CDCDMM C[C@H](Nc1ccc(-c2nnn[n-]2)nn1)c1ccccc1O ZINC001591770852 1173698834 /nfs/dbraw/zinc/69/88/34/1173698834.db2.gz KPRWSIJJQYZZNP-QMMMGPOBSA-N -1 1 283.295 1.535 20 10 CDCDMM C[C@H](Nc1ccc(-c2nn[n-]n2)nn1)c1ccccc1O ZINC001591770852 1173698840 /nfs/dbraw/zinc/69/88/40/1173698840.db2.gz KPRWSIJJQYZZNP-QMMMGPOBSA-N -1 1 283.295 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358197935 /nfs/dbraw/zinc/19/79/35/358197935.db2.gz VLZBJIQRBMABSZ-VHSXEESVSA-N -1 1 292.162 1.627 20 10 CDCDMM O=C(N[C@H]1CCCc2c[nH]nc21)c1c(F)ccc(O)c1[O-] ZINC000294894740 371103637 /nfs/dbraw/zinc/10/36/37/371103637.db2.gz JBWLFLKRNIZGBW-VIFPVBQESA-N -1 1 291.282 1.767 20 10 CDCDMM COc1cc(Cl)cc(C[N@@H+](C)CC(=O)N(C)C)c1O ZINC000184674846 262291815 /nfs/dbraw/zinc/29/18/15/262291815.db2.gz SQMMIXHEEKOMKK-UHFFFAOYSA-N -1 1 286.759 1.574 20 10 CDCDMM O=C(c1c([O-])c(O)ccc1F)N1CCSCC1 ZINC000276536753 526576299 /nfs/dbraw/zinc/57/62/99/526576299.db2.gz FQYGIFQERXALNP-UHFFFAOYSA-N -1 1 257.286 1.426 20 10 CDCDMM O=C([O-])[C@@]1(C[NH2+]Cc2c([O-])cccc2Cl)CCOC1 ZINC001601708167 1174961314 /nfs/dbraw/zinc/96/13/14/1174961314.db2.gz WNZRCVKCHDYPMM-CYBMUJFWSA-N -1 1 285.727 1.627 20 10 CDCDMM O=C(NCc1cccc(Cl)c1[O-])[C@H]1CSC(=O)N1 ZINC000890758239 617320393 /nfs/dbraw/zinc/32/03/93/617320393.db2.gz STKCBCRXNQJDKB-MRVPVSSYSA-N -1 1 286.740 1.487 20 10 CDCDMM CNC(=O)C1(C(=O)NCc2cccc(Cl)c2[O-])CC1 ZINC000890758433 617320637 /nfs/dbraw/zinc/32/06/37/617320637.db2.gz YGRRZPJOHGFWBL-UHFFFAOYSA-N -1 1 282.727 1.188 20 10 CDCDMM O=C(NCc1cccc(Cl)c1[O-])[C@@]1(O)CCSC1 ZINC000890760147 617320717 /nfs/dbraw/zinc/32/07/17/617320717.db2.gz JRZZBDKHJMPHSG-GFCCVEGCSA-N -1 1 287.768 1.530 20 10 CDCDMM CNC(=O)CCCC(=O)NCc1cccc(Cl)c1[O-] ZINC000890759881 617321130 /nfs/dbraw/zinc/32/11/30/617321130.db2.gz UCFMAMPORFLTOR-UHFFFAOYSA-N -1 1 284.743 1.578 20 10 CDCDMM COc1ccc(O)c([C@@H](C)NCc2n[nH]c(=O)[n-]2)c1 ZINC000392476895 678381692 /nfs/dbraw/zinc/38/16/92/678381692.db2.gz YLDITQGVRARVNL-SSDOTTSWSA-N -1 1 264.285 1.075 20 10 CDCDMM Cn1c(=O)oc2cc(C=C3SC(=S)[N-]C3=O)ccc21 ZINC000756628125 678416697 /nfs/dbraw/zinc/41/66/97/678416697.db2.gz SKTUFUNAJOTOCD-UITAMQMPSA-N -1 1 292.341 1.620 20 10 CDCDMM O=C(NCCC[C@H]1CCOC1)c1c(F)ccc(O)c1[O-] ZINC000839789333 678916005 /nfs/dbraw/zinc/91/60/05/678916005.db2.gz YQUHFOMFDORYSJ-VIFPVBQESA-N -1 1 283.299 1.783 20 10 CDCDMM 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/nfs/dbraw/zinc/01/52/40/734015240.db2.gz UDXAISDZWFOALY-NSHDSACASA-N -1 1 287.356 1.540 20 10 CDCDMM O=C([O-])[C@H]1CCC[N@@H+](Cc2cccc(F)c2[O-])C1 ZINC000874045120 734093936 /nfs/dbraw/zinc/09/39/36/734093936.db2.gz OCGHBTPTQKGNRE-JTQLQIEISA-N -1 1 253.273 1.828 20 10 CDCDMM Cc1cnn(CC(=O)OCC(=O)c2ccc([O-])c(O)c2)c1 ZINC000783094541 734180456 /nfs/dbraw/zinc/18/04/56/734180456.db2.gz ILUKQZHTYWXURQ-UHFFFAOYSA-N -1 1 290.275 1.029 20 10 CDCDMM CCN(C)c1ccc(CN2C[C@@H](C)O[C@@H](C(=O)[O-])C2)cc1 ZINC000846291981 734887601 /nfs/dbraw/zinc/88/76/01/734887601.db2.gz WOJFNLJYSZZJCY-IUODEOHRSA-N -1 1 292.379 1.817 20 10 CDCDMM C/C=C\[C@@H](O)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890761489 735650997 /nfs/dbraw/zinc/65/09/97/735650997.db2.gz TZBGWPLRGNITDU-WUWIAWFRSA-N -1 1 255.701 1.599 20 10 CDCDMM CC1CCC(O)(CNC(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC000857339706 735871461 /nfs/dbraw/zinc/87/14/61/735871461.db2.gz LGQRULWIBZTZPZ-UHFFFAOYSA-N -1 1 297.326 1.908 20 10 CDCDMM COC(=O)c1cc(O)ccc1[N-]S(=O)(=O)CC1CC1 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Nc1nc(=O)c2ccccc2n1C(=O)c1cccc(O)c1[O-] ZINC001148220128 932671968 /nfs/dbraw/zinc/67/19/68/932671968.db2.gz SCFAQAREWQFHLX-UHFFFAOYSA-N -1 1 297.270 1.321 20 10 CDCDMM COC(=O)[C@]1(F)CCN(Cc2ccc(C(=O)[O-])cc2O)C1 ZINC001231446198 942892619 /nfs/dbraw/zinc/89/26/19/942892619.db2.gz FPVUDHNNEVQHFR-AWEZNQCLSA-N -1 1 297.282 1.177 20 10 CDCDMM CN(Cc1cnccn1)Cc1cc(C(=O)[O-])ccc1O ZINC001231564139 942930487 /nfs/dbraw/zinc/93/04/87/942930487.db2.gz IGHGTDIOLIUXHS-UHFFFAOYSA-N -1 1 273.292 1.512 20 10 CDCDMM CC(=O)c1cc(O)c([O-])cc1OC[C@H]1COCO1 ZINC001234474772 943860511 /nfs/dbraw/zinc/86/05/11/943860511.db2.gz WUJHNEQVMIQRDA-MRVPVSSYSA-N -1 1 254.238 1.052 20 10 CDCDMM COc1cc([O-])c(CN2CCN(C#N)CC2)c(Cl)c1 ZINC001236806291 944574457 /nfs/dbraw/zinc/57/44/57/944574457.db2.gz UBKHTCWNVBTNQK-UHFFFAOYSA-N -1 1 281.743 1.653 20 10 CDCDMM Cn1cnc(S(=O)(=O)[N-]c2cc(F)c(O)c(F)c2)c1 ZINC001258998969 945460199 /nfs/dbraw/zinc/46/01/99/945460199.db2.gz PYIGIIUIRJWPIP-UHFFFAOYSA-N -1 1 289.263 1.205 20 10 CDCDMM CC(C)(C)[C@H](O)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000732718768 575094499 /nfs/dbraw/zinc/09/44/99/575094499.db2.gz DZRHILPIFBGOCE-GFCCVEGCSA-N -1 1 282.292 1.231 20 10 CDCDMM O=C(NCc1cccc(Cl)c1[O-])[C@@H]1CSC(=O)N1 ZINC000890758242 617320578 /nfs/dbraw/zinc/32/05/78/617320578.db2.gz STKCBCRXNQJDKB-QMMMGPOBSA-N -1 1 286.740 1.487 20 10 CDCDMM CN1CC[C@H](C(=O)NCc2cccc(Cl)c2[O-])C1=O ZINC000890759085 617320712 /nfs/dbraw/zinc/32/07/12/617320712.db2.gz BTTBLPNCSMKTNT-SECBINFHSA-N -1 1 282.727 1.140 20 10 CDCDMM CCC[C@@](C)(O)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000784280042 617862163 /nfs/dbraw/zinc/86/21/63/617862163.db2.gz AUMUFMOJAHWDMW-CQSZACIVSA-N -1 1 282.292 1.375 20 10 CDCDMM COCCS(=O)(=O)Nc1cc(F)c([O-])cc1Cl ZINC000901963359 618401871 /nfs/dbraw/zinc/40/18/71/618401871.db2.gz RFZTYOHROWWAEP-UHFFFAOYSA-N -1 1 283.708 1.573 20 10 CDCDMM Cc1cc(N(C)C)ccc1CN1CCO[C@@H](CC(=O)[O-])C1 ZINC000901500614 624303753 /nfs/dbraw/zinc/30/37/53/624303753.db2.gz COSHJDVEMJGULZ-HNNXBMFYSA-N -1 1 292.379 1.737 20 10 CDCDMM C[N@H+]1CCN(Cc2cccc(Cl)c2[O-])C[C@@H](C(=O)[O-])C1 ZINC001606244944 1163825565 /nfs/dbraw/zinc/82/55/65/1163825565.db2.gz ULWXLGJGCAZUGM-NSHDSACASA-N -1 1 298.770 1.494 20 10 CDCDMM CN1CC[N@@H+](Cc2cccc(Cl)c2[O-])C[C@@H](C(=O)[O-])C1 ZINC001606244944 1163825547 /nfs/dbraw/zinc/82/55/47/1163825547.db2.gz ULWXLGJGCAZUGM-NSHDSACASA-N -1 1 298.770 1.494 20 10 CDCDMM C[N@@H+]1CCN(Cc2cccc(Cl)c2[O-])C[C@@H](C(=O)[O-])C1 ZINC001606244944 1163825555 /nfs/dbraw/zinc/82/55/55/1163825555.db2.gz ULWXLGJGCAZUGM-NSHDSACASA-N -1 1 298.770 1.494 20 10 CDCDMM Cc1[nH]ncc1C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000785577919 737194951 /nfs/dbraw/zinc/19/49/51/737194951.db2.gz RFPKGFQONSEGNY-UHFFFAOYSA-N -1 1 276.248 1.169 20 10 CDCDMM O=C(N[C@H]1CCn2cncc2C1)c1c(F)ccc(O)c1[O-] ZINC000857962117 737878202 /nfs/dbraw/zinc/87/82/02/737878202.db2.gz IUFAHWPFJRXJIP-QMMMGPOBSA-N -1 1 291.282 1.178 20 10 CDCDMM COC(=O)C[C@@H](C)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000784118127 737883741 /nfs/dbraw/zinc/88/37/41/737883741.db2.gz KMWWRPVUQIAVNY-MRVPVSSYSA-N -1 1 296.275 1.023 20 10 CDCDMM C[C@@H]1CN(C(=O)c2c(F)ccc(O)c2[O-])C[C@]1(C)CO ZINC000857335008 739066425 /nfs/dbraw/zinc/06/64/25/739066425.db2.gz OZOYSXZULKWEKU-XLKFXECMSA-N -1 1 283.299 1.327 20 10 CDCDMM [O-]c1c(F)cccc1CN1CC[C@H](O)C(F)(F)C1 ZINC000826958896 736774909 /nfs/dbraw/zinc/77/49/09/736774909.db2.gz VQMJGNOFGWOLKK-JTQLQIEISA-N -1 1 261.243 1.733 20 10 CDCDMM CCCCOCCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000825600500 739011368 /nfs/dbraw/zinc/01/13/68/739011368.db2.gz LHQOVCBWDRAOFZ-UHFFFAOYSA-N -1 1 271.288 1.783 20 10 CDCDMM O=S(=O)([N-]Cc1ccccc1O)c1nccs1 ZINC001187908969 920725456 /nfs/dbraw/zinc/72/54/56/920725456.db2.gz QFFAPOQGWLZNRN-UHFFFAOYSA-N -1 1 270.335 1.327 20 10 CDCDMM Cc1ncc(C(=O)NCC(=O)c2ccc([O-])c(O)c2)s1 ZINC001188423144 921016419 /nfs/dbraw/zinc/01/64/19/921016419.db2.gz FDXXFPCQDLFJCR-UHFFFAOYSA-N -1 1 292.316 1.475 20 10 CDCDMM Nc1cc[nH]c(=O)c1NC(=O)c1ccc(O)c([O-])c1Cl ZINC001193220816 923538527 /nfs/dbraw/zinc/53/85/27/923538527.db2.gz YBPCMFSQDSHXKI-UHFFFAOYSA-N -1 1 295.682 1.686 20 10 CDCDMM C[N@@H+]1CCC[C@@](C)(NC(=O)c2cc(O)c(O)c(Cl)c2)C1 ZINC001193634357 923821846 /nfs/dbraw/zinc/82/18/46/923821846.db2.gz VEMNLBUQWRNFLT-CQSZACIVSA-N -1 1 298.770 1.965 20 10 CDCDMM [O-]c1cc(F)c(F)cc1CN1CCn2cnnc2C1 ZINC001142508945 937025123 /nfs/dbraw/zinc/02/51/23/937025123.db2.gz QMVGXWULFKNXHP-UHFFFAOYSA-N -1 1 266.251 1.278 20 10 CDCDMM CC/C=C/NC(=O)c1cc2cc(O)c([O-])cc2oc1=O ZINC001155235048 937651851 /nfs/dbraw/zinc/65/18/51/937651851.db2.gz WXDSAHKQXXAPMW-ONEGZZNKSA-N -1 1 275.260 1.858 20 10 CDCDMM O=C(NCCC1CCOCC1)c1c(F)ccc(O)c1[O-] ZINC001326472466 954395958 /nfs/dbraw/zinc/39/59/58/954395958.db2.gz KKOJVDHLZSXECO-UHFFFAOYSA-N -1 1 283.299 1.783 20 10 CDCDMM NC(=O)c1nccnc1NCc1cccc(Cl)c1[O-] ZINC001307229186 954966877 /nfs/dbraw/zinc/96/68/77/954966877.db2.gz FHYGHFJGVGZYTQ-UHFFFAOYSA-N -1 1 278.699 1.547 20 10 CDCDMM CO[C@@]1(C(=O)[O-])CC[N@H+](Cc2cc(Cl)ccc2[O-])C1 ZINC000703766870 977192842 /nfs/dbraw/zinc/19/28/42/977192842.db2.gz AMSUPJHLUSPJOJ-ZDUSSCGKSA-N -1 1 285.727 1.721 20 10 CDCDMM CO[C@@]1(C(=O)[O-])CC[N@@H+](Cc2cc(Cl)ccc2[O-])C1 ZINC000703766870 977192845 /nfs/dbraw/zinc/19/28/45/977192845.db2.gz AMSUPJHLUSPJOJ-ZDUSSCGKSA-N -1 1 285.727 1.721 20 10 CDCDMM C[C@@H](NCc1cc(C(=O)[O-])no1)c1ccccc1O ZINC001599841365 988840717 /nfs/dbraw/zinc/84/07/17/988840717.db2.gz BLDZVMYQVBTDBG-MRVPVSSYSA-N -1 1 262.265 1.929 20 10 CDCDMM C[N@@H+](Cc1cnc(C(=O)[O-])cn1)Cc1ccccc1O ZINC001598532944 992808708 /nfs/dbraw/zinc/80/87/08/992808708.db2.gz LFHJSQULHNJOTL-UHFFFAOYSA-N -1 1 273.292 1.512 20 10 CDCDMM CN(Cc1cnc(C(=O)[O-])cn1)Cc1ccccc1O ZINC001598532944 992808710 /nfs/dbraw/zinc/80/87/10/992808710.db2.gz LFHJSQULHNJOTL-UHFFFAOYSA-N -1 1 273.292 1.512 20 10 CDCDMM O=C(NCC(F)(F)C(F)F)c1c([O-])c(O)ccc1F ZINC000295843478 371482869 /nfs/dbraw/zinc/48/28/69/371482869.db2.gz ZSZNBKRIGLABFD-UHFFFAOYSA-N -1 1 285.168 1.867 20 10 CDCDMM CO[C@@H](C)CN(C)C(=O)c1c(F)ccc(O)c1[O-] ZINC000295798073 371460431 /nfs/dbraw/zinc/46/04/31/371460431.db2.gz SGGOPLGNZOLNTD-ZETCQYMHSA-N -1 1 257.261 1.344 20 10 CDCDMM [O-]c1cc(F)c(F)cc1CN1CCn2ncnc2C1 ZINC001142509021 1160689390 /nfs/dbraw/zinc/68/93/90/1160689390.db2.gz UCKLXQGRICMDMZ-UHFFFAOYSA-N -1 1 266.251 1.278 20 10 CDCDMM O=C([N-]CCCOC(=O)C1=CC(=O)CS1)C(F)(F)F ZINC000774949002 575254828 /nfs/dbraw/zinc/25/48/28/575254828.db2.gz OUJXLZBNKZXLFR-UHFFFAOYSA-N -1 1 297.254 1.679 20 10 CDCDMM COC(=O)c1coc(C=C2SC(=S)[N-]C2=O)c1 ZINC000763171292 576718442 /nfs/dbraw/zinc/71/84/42/576718442.db2.gz PJBKEASSHBJVEK-XVNBXDOJSA-N -1 1 269.303 1.555 20 10 CDCDMM CC(C)OC[C@H](C(=O)[O-])N(C)Cc1ccccc1O ZINC000833504297 605481086 /nfs/dbraw/zinc/48/10/86/605481086.db2.gz BNGHDKJAKCKYNM-GFCCVEGCSA-N -1 1 267.325 1.702 20 10 CDCDMM C[C@@H](C(=O)NCc1cccc(Cl)c1[O-])n1cncn1 ZINC000890758338 617320584 /nfs/dbraw/zinc/32/05/84/617320584.db2.gz VXHDHUWUWJSBHG-QMMMGPOBSA-N -1 1 280.715 1.515 20 10 CDCDMM 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CDCDMM O=C(CNc1ccc2ncnn2c1)c1ccc([O-])c(O)c1 ZINC001170315599 1162334716 /nfs/dbraw/zinc/33/47/16/1162334716.db2.gz BHSUOUKJMBNZGD-UHFFFAOYSA-N -1 1 284.275 1.435 20 10 CDCDMM Cc1nc(Cl)nnc1NCC(=O)c1ccc([O-])c(O)c1 ZINC001170315611 1162335948 /nfs/dbraw/zinc/33/59/48/1162335948.db2.gz BYIUWIUPFZKKKT-UHFFFAOYSA-N -1 1 294.698 1.539 20 10 CDCDMM CSc1cccc(NC=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000048403025 777917440 /nfs/dbraw/zinc/91/74/40/777917440.db2.gz SUKQKNIPDCTKPK-UHFFFAOYSA-N -1 1 293.373 1.235 20 10 CDCDMM C[C@@H](NCc1nnc2n1CCC2)c1c([O-])cccc1F ZINC000886498677 774678807 /nfs/dbraw/zinc/67/88/07/774678807.db2.gz LWHBDBYSZLMBKV-SECBINFHSA-N -1 1 276.315 1.920 20 10 CDCDMM COCCCC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000783028048 777816481 /nfs/dbraw/zinc/81/64/81/777816481.db2.gz JRANWSVXLBLYQT-UHFFFAOYSA-N -1 1 268.265 1.250 20 10 CDCDMM CC[C@@H](NCc1nnn(C)n1)c1ccc(F)cc1[O-] ZINC000796970563 778512946 /nfs/dbraw/zinc/51/29/46/778512946.db2.gz CWPRXHOWZXKXFB-SNVBAGLBSA-N -1 1 265.292 1.296 20 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