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](c1n[nH]c(-c2ccncc2)n1)n1cc(C(=O)[O-])ccc1=O ZINC000585261614 354817794 /nfs/dbraw/zinc/81/77/94/354817794.db2.gz AVDPGIKYDIBRIZ-SECBINFHSA-N -1 1 311.301 1.336 40 0 DDABMM Cc1cc(=O)[n-]c([C@H]2CN(C(=O)CC3CCCC3)CCO2)n1 ZINC000257216838 407500168 /nfs/dbraw/zinc/50/01/68/407500168.db2.gz CWHUWDMVMADKTE-CYBMUJFWSA-N -1 1 305.378 1.971 40 0 DDABMM Cn1cccc1CN1CCc2c(=O)[n-]c(-c3ccccn3)nc2C1 ZINC000072336790 191126307 /nfs/dbraw/zinc/12/63/07/191126307.db2.gz VAXGWCNREXLINU-UHFFFAOYSA-N -1 1 321.384 1.729 40 0 DDABMM C=Cn1nnc([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)n1 ZINC000010119562 352138738 /nfs/dbraw/zinc/13/87/38/352138738.db2.gz RNVQUJDTTRQRRY-UHFFFAOYSA-N -1 1 305.166 1.721 40 0 DDABMM CC(C)(C)OC(=O)N[C@H]1CCN([C@@H](C(=O)[O-])c2cccnc2)C1 ZINC000255979541 407479010 /nfs/dbraw/zinc/47/90/10/407479010.db2.gz ISFDXNHYDDELLC-QWHCGFSZSA-N -1 1 321.377 1.806 40 0 DDABMM CN(C)C(=O)CN1CCC[C@H](c2cccc(CCC(=O)[O-])n2)C1 ZINC000072367057 191137787 /nfs/dbraw/zinc/13/77/87/191137787.db2.gz BMQWSRDYXKTZLM-ZDUSSCGKSA-N -1 1 319.405 1.366 40 0 DDABMM O=C([O-])c1ccc2c(=O)n(Cc3cccnc3)c(=S)[nH]c2c1 ZINC000015424412 182002025 /nfs/dbraw/zinc/00/20/25/182002025.db2.gz CEHHYWJNGJEXHL-UHFFFAOYSA-N -1 1 313.338 1.827 40 0 DDABMM O=C([O-])c1ccc(C2=Nc3ccccc3S(=O)(=O)N2)cc1 ZINC000072221318 304239943 /nfs/dbraw/zinc/23/99/43/304239943.db2.gz RNHUENANARFYJZ-UHFFFAOYSA-N -1 1 302.311 1.755 40 0 DDABMM CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)[O-] ZINC000218576142 340496598 /nfs/dbraw/zinc/49/65/98/340496598.db2.gz LIEZWOARQLCJMM-UMNHJUIQSA-N -1 1 303.767 1.023 40 0 DDABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCCN1C(=O)c1cccnc1 ZINC000072388604 191146278 /nfs/dbraw/zinc/14/62/78/191146278.db2.gz FRBGHWIZIIMCNX-LLVKDONJSA-N -1 1 320.374 1.186 40 0 DDABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCCN1C(=O)c1cccnc1 ZINC000072388604 191146279 /nfs/dbraw/zinc/14/62/79/191146279.db2.gz FRBGHWIZIIMCNX-LLVKDONJSA-N -1 1 320.374 1.186 40 0 DDABMM C=CC(=O)N1CCC(c2nccnc2[N-]c2ncccn2)CC1 ZINC000585291088 483924765 /nfs/dbraw/zinc/92/47/65/483924765.db2.gz JYTHCLBZWCBXNF-UHFFFAOYSA-N -1 1 310.361 1.902 40 0 DDABMM Cc1cc(=O)[n-]c(SCC(=O)N2C(=O)Cc3ccccc32)n1 ZINC000016283845 262512787 /nfs/dbraw/zinc/51/27/87/262512787.db2.gz DXYDDEBFODBEMD-UHFFFAOYSA-N -1 1 315.354 1.286 40 0 DDABMM CCN(C)S(=O)(=O)c1csc(C(=O)[N-]c2ccon2)c1 ZINC000006680372 181370168 /nfs/dbraw/zinc/37/01/68/181370168.db2.gz OGDKZLHITXHESG-UHFFFAOYSA-N -1 1 315.376 1.629 40 0 DDABMM CC(=O)Nc1c(=O)[n-]n2c1[nH]c(-c1cccc(Cl)c1)cc2=O ZINC000095831067 407215233 /nfs/dbraw/zinc/21/52/33/407215233.db2.gz MTHMIUYBZDSMHI-UHFFFAOYSA-N -1 1 318.720 1.595 40 0 DDABMM O=C([O-])[C@@H]1C[C@H](N2CCOCC2)CCN1Cc1ccsc1 ZINC000107214487 407371062 /nfs/dbraw/zinc/37/10/62/407371062.db2.gz ZJEDJCDKSTXDGA-KGLIPLIRSA-N -1 1 310.419 1.498 40 0 DDABMM O=C(NCc1cc(=O)[n-]c(-c2ccccn2)n1)c1ccccc1F ZINC000019347784 182117781 /nfs/dbraw/zinc/11/77/81/182117781.db2.gz YFHDLFFASMBNQY-UHFFFAOYSA-N -1 1 324.315 1.901 40 0 DDABMM O=C([O-])c1cc(-c2cccc([C@H]3CNCCO3)n2)ccc1O ZINC000257201938 407489743 /nfs/dbraw/zinc/48/97/43/407489743.db2.gz AJSABCUMZIMECE-OAHLLOKOSA-N -1 1 300.314 1.813 40 0 DDABMM CCCn1cc(CN2CCO[C@@H](c3nc(C)cc(=O)[n-]3)C2)cn1 ZINC000257293085 203017476 /nfs/dbraw/zinc/01/74/76/203017476.db2.gz QOAWYWGNEGXVPL-CQSZACIVSA-N -1 1 317.393 1.671 40 0 DDABMM Cc1cc(=O)[n-]c([C@@H]2CN(C(=O)c3cscn3)CCO2)n1 ZINC000257335313 203057336 /nfs/dbraw/zinc/05/73/36/203057336.db2.gz YJQANZRVWPCUKY-JTQLQIEISA-N -1 1 306.347 1.161 40 0 DDABMM CCOC(=O)[C@H]1[C@H](c2ccccc2)c2c(=O)[nH][n-]c2C[C@@]1(C)O ZINC000015083210 406879863 /nfs/dbraw/zinc/87/98/63/406879863.db2.gz BQTVUFVSWJPWQV-SUYBPPKGSA-N -1 1 316.357 1.734 40 0 DDABMM O=C([C@H]1CCCO1)N1C(=S)[N-]C(=O)C1=Cc1cccnc1 ZINC000033782148 406963183 /nfs/dbraw/zinc/96/31/83/406963183.db2.gz XGFFBQFHMLOCSW-PFEDMVJOSA-N -1 1 303.343 1.685 40 0 DDABMM Cc1ccccc1CNc1cc(C2CC2)nc(NCC(=O)[O-])n1 ZINC000329013048 410052374 /nfs/dbraw/zinc/05/23/74/410052374.db2.gz MMZSXWRGGAJJKY-UHFFFAOYSA-N -1 1 312.373 1.615 40 0 DDABMM O=C([O-])[C@@H]1CCN(C(=O)C2CCN(Cc3ccccn3)CC2)C1 ZINC000019746029 182141994 /nfs/dbraw/zinc/14/19/94/182141994.db2.gz MGHNAEAYSKQUMN-CQSZACIVSA-N -1 1 317.389 1.227 40 0 DDABMM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCCN1Cc1cnccn1 ZINC000257339082 407534017 /nfs/dbraw/zinc/53/40/17/407534017.db2.gz ZACZNAFTSKGQCZ-LBPRGKRZSA-N -1 1 321.406 1.330 40 0 DDABMM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCCN1Cc1cnccn1 ZINC000257339082 407534022 /nfs/dbraw/zinc/53/40/22/407534022.db2.gz ZACZNAFTSKGQCZ-LBPRGKRZSA-N -1 1 321.406 1.330 40 0 DDABMM CC(=O)OC[C@H]1Cn2c(c(-c3ccccc3)c(=O)[n-]c2=S)O1 ZINC000005664263 181269637 /nfs/dbraw/zinc/26/96/37/181269637.db2.gz GERDHXQHDYJUQD-LLVKDONJSA-N -1 1 318.354 1.897 40 0 DDABMM CCCC(=O)N1CC[C@H](c2cc(=O)[n-]c(-c3ccccn3)n2)C1 ZINC000019501093 182126164 /nfs/dbraw/zinc/12/61/64/182126164.db2.gz ZOPPQYNJNIAANT-LBPRGKRZSA-N -1 1 312.373 1.948 40 0 DDABMM CCN(C(=O)CSc1nc(N)cc(=O)[n-]1)c1ccccc1C ZINC000009704066 406813409 /nfs/dbraw/zinc/81/34/09/406813409.db2.gz XQTPICHTXHCEIM-UHFFFAOYSA-N -1 1 318.402 1.806 40 0 DDABMM [O-]C(C[C@@H](O)[C@H](O)c1ccco1)(C(F)(F)F)C(F)(F)F ZINC000001637008 406675547 /nfs/dbraw/zinc/67/55/47/406675547.db2.gz BNRJVCNLYBKRKO-VDTYLAMSSA-N -1 1 308.174 1.920 40 0 DDABMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[nH]c1=O ZINC000013582069 406864209 /nfs/dbraw/zinc/86/42/09/406864209.db2.gz CKCICUDDIJJRJW-UHFFFAOYSA-N -1 1 317.326 1.017 40 0 DDABMM O=C([O-])[C@@H]1CCN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1 ZINC000257226246 407504195 /nfs/dbraw/zinc/50/41/95/407504195.db2.gz FJUKWUNRPFPRSN-SECBINFHSA-N -1 1 305.309 1.568 40 0 DDABMM O=C([O-])[C@H]1C[C@@H](N2CCOCC2)CCN1C(=O)c1ccccc1 ZINC000096198739 304202478 /nfs/dbraw/zinc/20/24/78/304202478.db2.gz DZTNOJGXYGGAOB-LSDHHAIUSA-N -1 1 318.373 1.077 40 0 DDABMM O=C([O-])[C@H]1C[C@@H](N2CCOCC2)CCN1Cc1ccsc1 ZINC000096198725 407247902 /nfs/dbraw/zinc/24/79/02/407247902.db2.gz ZJEDJCDKSTXDGA-UONOGXRCSA-N -1 1 310.419 1.498 40 0 DDABMM C[C@H](Cn1cc(C(=O)[O-])nn1)N1CCN(c2ccccc2)CC1 ZINC000096516084 407273903 /nfs/dbraw/zinc/27/39/03/407273903.db2.gz RNIHCAMRXYNEBF-CYBMUJFWSA-N -1 1 315.377 1.187 40 0 DDABMM Cc1cccc(N2CCC3(CC2)C(=O)[N-]C(=S)NC3=O)c1 ZINC000005931237 281226086 /nfs/dbraw/zinc/22/60/86/281226086.db2.gz YMVXPEZMDURAKL-UHFFFAOYSA-N -1 1 303.387 1.524 40 0 DDABMM COc1cc(NC(=O)CSc2nccc(=O)[n-]2)cc(OC)c1 ZINC000017972097 182089176 /nfs/dbraw/zinc/08/91/76/182089176.db2.gz WZSIELWFZXKLKH-UHFFFAOYSA-N -1 1 321.358 1.518 40 0 DDABMM O=c1[n-]c(-c2cnccn2)nc2c1CCN(Cc1ccccn1)C2 ZINC000019401889 182121738 /nfs/dbraw/zinc/12/17/38/182121738.db2.gz JTUYNISTFUZNJE-UHFFFAOYSA-N -1 1 320.356 1.593 40 0 DDABMM COc1ccc(OC[C@H](C)NC(=O)c2cncc([O-])c2)cc1 ZINC000019456717 182124021 /nfs/dbraw/zinc/12/40/21/182124021.db2.gz GMTBCJLKDNAASY-NSHDSACASA-N -1 1 302.330 1.993 40 0 DDABMM CC1(C)Cc2cc(C=C3C(=O)[N-]C(=S)NC3=O)ccc2O1 ZINC000010298686 352139281 /nfs/dbraw/zinc/13/92/81/352139281.db2.gz ZHTVHYLRHAHOCK-UHFFFAOYSA-N -1 1 302.355 1.314 40 0 DDABMM CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002384982 406688394 /nfs/dbraw/zinc/68/83/94/406688394.db2.gz LWFWZRANSFAJDR-JSGCOSHPSA-N -1 1 303.362 1.263 40 0 endogenous,in-man DDABMM Cc1noc(C)c1CN1CC[C@@H](N2CCOCC2)C[C@H]1C(=O)[O-] ZINC000107820855 407380282 /nfs/dbraw/zinc/38/02/82/407380282.db2.gz QDRVHOXUNOEZEE-HIFRSBDPSA-N -1 1 323.393 1.041 40 0 DDABMM O=C([O-])c1cc(-c2cccc([C@@H]3CNCCO3)n2)ccc1O ZINC000257201937 407489493 /nfs/dbraw/zinc/48/94/93/407489493.db2.gz AJSABCUMZIMECE-HNNXBMFYSA-N -1 1 300.314 1.813 40 0 DDABMM CC(=O)N1CCc2nc([C@H]3CCCCN3C(C)=O)[n-]c(=O)c2C1 ZINC000019018046 278060949 /nfs/dbraw/zinc/06/09/49/278060949.db2.gz CRAKLGRRCCXFRE-CQSZACIVSA-N -1 1 318.377 1.160 40 0 DDABMM COc1cc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)ccc1F ZINC000007361191 406756171 /nfs/dbraw/zinc/75/61/71/406756171.db2.gz VLCDFXRWCLEQOQ-UHFFFAOYSA-N -1 1 324.333 1.734 40 0 DDABMM O=C(Nc1ccc(C(=O)Nn2cnnc2)cc1)c1ccccc1[O-] ZINC000014405809 406876201 /nfs/dbraw/zinc/87/62/01/406876201.db2.gz XOXFQTKOWMOWEP-UHFFFAOYSA-N -1 1 323.312 1.620 40 0 DDABMM O=C([O-])[C@H]1CC[C@H](CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1 ZINC000217572181 407504897 /nfs/dbraw/zinc/50/48/97/407504897.db2.gz RMNJIYJAJXQLHQ-ZENOOKHLSA-N -1 1 316.401 1.708 40 0 DDABMM CCC1(c2ccnc3cc(Cl)ccc32)C(=O)[N-]C(=O)NC1=O ZINC000001569289 276221419 /nfs/dbraw/zinc/22/14/19/276221419.db2.gz NQBOAPWYOGNIIC-UHFFFAOYSA-N -1 1 317.732 1.902 40 0 DDABMM COC(=O)C(=O)C1=C([O-])c2cc(OC)c(OC)cc2CCC1 ZINC000104251095 277306952 /nfs/dbraw/zinc/30/69/52/277306952.db2.gz LHNYPGAKDYRKCW-JTQLQIEISA-N -1 1 306.314 1.581 40 0 DDABMM COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2O)cc1 ZINC000170549362 407443293 /nfs/dbraw/zinc/44/32/93/407443293.db2.gz UQUIGNHLNPQBOF-UHFFFAOYSA-N -1 1 323.326 1.900 40 0 DDABMM CS(=O)(=O)N1CCC2(CC1)CC(=O)c1ccc([O-])cc1O2 ZINC000225819577 407608363 /nfs/dbraw/zinc/60/83/63/407608363.db2.gz GMBYMEQZQACVFG-UHFFFAOYSA-N -1 1 311.359 1.152 40 0 DDABMM CC(=O)c1c([O-])n(-c2ccc(C(F)(F)F)cc2)c(=O)[nH]c1=O ZINC000100316042 407307622 /nfs/dbraw/zinc/30/76/22/407307622.db2.gz SMMDBAPZCWUOPN-VIFPVBQESA-N -1 1 314.219 1.493 40 0 DDABMM O=C([O-])[C@H]1CN(C(=O)c2cc(-c3ccccc3F)[nH]n2)CCO1 ZINC000257197877 407490564 /nfs/dbraw/zinc/49/05/64/407490564.db2.gz LZPIHBYJYLNHDG-CYBMUJFWSA-N -1 1 319.292 1.141 40 0 DDABMM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCCN1c1ncccn1 ZINC000585182044 354817741 /nfs/dbraw/zinc/81/77/41/354817741.db2.gz ZADSYWIHRSJXSJ-JTQLQIEISA-N -1 1 307.379 1.335 40 0 DDABMM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCCN1c1ncccn1 ZINC000585182044 354817742 /nfs/dbraw/zinc/81/77/42/354817742.db2.gz ZADSYWIHRSJXSJ-JTQLQIEISA-N -1 1 307.379 1.335 40 0 DDABMM O=C(Nc1cccc(C(=O)Nn2cnnc2)c1)c1ccccc1[O-] ZINC000014405946 406876466 /nfs/dbraw/zinc/87/64/66/406876466.db2.gz PIMVJYSVRIGITH-UHFFFAOYSA-N -1 1 323.312 1.620 40 0 DDABMM CCOC(=O)c1nc2nc(-c3ccccc3OC)cc(=O)n2[n-]1 ZINC000100069588 407307125 /nfs/dbraw/zinc/30/71/25/407307125.db2.gz PPZBGWBHUMYBLG-UHFFFAOYSA-N -1 1 314.301 1.270 40 0 DDABMM O=c1[nH]/c(=C\c2ccccc2)c(=O)[n-]/c1=C/C=C\c1ccccc1 ZINC000104203226 407349297 /nfs/dbraw/zinc/34/92/97/407349297.db2.gz YLTIVBKUHJPOTM-JIDZCHAQSA-N -1 1 316.360 1.386 40 0 DDABMM CCCCNc1ncc(C[NH2+][C@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218760957 407522955 /nfs/dbraw/zinc/52/29/55/407522955.db2.gz ZTAARXLPRIZHBG-CYBMUJFWSA-N -1 1 318.381 1.197 40 0 DDABMM Cc1cc(=O)[n-]c([C@@H]2CN(C(=O)c3ccncc3)CCO2)n1 ZINC000257283302 407530491 /nfs/dbraw/zinc/53/04/91/407530491.db2.gz OXSFSOXICKCKSF-LBPRGKRZSA-N -1 1 300.318 1.099 40 0 DDABMM O=C([O-])CNc1nc(NCc2cccs2)cc(C2CC2)n1 ZINC000329039134 410066220 /nfs/dbraw/zinc/06/62/20/410066220.db2.gz RVXQRQYNBVQQMV-UHFFFAOYSA-N -1 1 304.375 1.368 40 0 DDABMM O=C([O-])CNc1nc(NCCc2ccccc2)cc(C2CC2)n1 ZINC000329065687 410082651 /nfs/dbraw/zinc/08/26/51/410082651.db2.gz XTTCVXYVKRMBTB-UHFFFAOYSA-N -1 1 312.373 1.349 40 0 DDABMM O=C(C=C([O-])[C@@H]1CCOC1=O)C(=O)Nc1cccc(Cl)c1 ZINC000102983262 407329553 /nfs/dbraw/zinc/32/95/53/407329553.db2.gz DZFDBCCPZLHMKU-JTQLQIEISA-N -1 1 309.705 1.370 40 0 DDABMM O=c1[nH]/c(=C\c2ccccc2)c(=O)[n-]/c1=C/C=C/c1ccccc1 ZINC000104203231 407349009 /nfs/dbraw/zinc/34/90/09/407349009.db2.gz YLTIVBKUHJPOTM-PIVJERBCSA-N -1 1 316.360 1.386 40 0 DDABMM CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C(=O)[O-] ZINC000218576063 407522108 /nfs/dbraw/zinc/52/21/08/407522108.db2.gz LIEZWOARQLCJMM-SCVCMEIPSA-N -1 1 303.767 1.023 40 0 DDABMM O=C(CSc1nccc(=O)[n-]1)NC12CC3CC(CC(C3)C1)C2 ZINC000015379251 352154821 /nfs/dbraw/zinc/15/48/21/352154821.db2.gz SCPQFAKESTWCCU-UHFFFAOYSA-N -1 1 319.430 1.947 40 0 DDABMM Cc1cc(=O)c2cccc(C(F)(F)F)c2n1Cc1nn[n-]n1 ZINC000040175743 183044140 /nfs/dbraw/zinc/04/41/40/183044140.db2.gz AUVNZENBSHFNBH-UHFFFAOYSA-N -1 1 309.251 1.890 40 0 DDABMM 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