smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OCc1csc(N2CCN(Cc3cc(C4CC4)[nH]n3)C[C@@H](O)C2)n1 ZINC000097698724 219049175 /nfs/dbraw/zinc/04/91/75/219049175.db2.gz FFNATZZANOQFSW-CQSZACIVSA-N 0 1 349.460 0.919 50 0 ECAAMN CC(NN1CC[NH+](C)CC1)=C1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O ZINC000020328016 202038098 /nfs/dbraw/zinc/03/80/98/202038098.db2.gz OEFJOWPLAFPCTG-OWBHPGMISA-N 0 1 349.435 0.628 50 0 ECAAMN COc1ccc(CN(C)C(=O)CN2CCC[C@@H](C(N)=O)C2)cc1F ZINC000020948677 202059187 /nfs/dbraw/zinc/05/91/87/202059187.db2.gz MMDIVIFXZGCIRP-CYBMUJFWSA-N 0 1 337.395 0.990 50 0 ECAAMN CC(=O)N1c2ccccc2C[C@@H]1C(=O)NCCN1CCN(C)CC1 ZINC000022937678 202095527 /nfs/dbraw/zinc/09/55/27/202095527.db2.gz CGDVPLSQLJGRCU-QGZVFWFLSA-N 0 1 330.432 0.328 50 0 ECAAMN COCCNC(=O)NC(=O)CN(C)CCCOc1ccc(F)cc1 ZINC000030267783 202194504 /nfs/dbraw/zinc/19/45/04/202194504.db2.gz BCZRKLCTWMSOFD-UHFFFAOYSA-N 0 1 341.383 0.999 50 0 ECAAMN CCCn1nc(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)ccc1=O ZINC000032268227 202222137 /nfs/dbraw/zinc/22/21/37/202222137.db2.gz RUEILBLPTQRLSU-CQSZACIVSA-N 0 1 336.436 0.740 50 0 ECAAMN CCCc1nc([C@H]2CN(C(=O)CCn3ccccc3=O)CCO2)n[nH]1 ZINC000076046144 202378236 /nfs/dbraw/zinc/37/82/36/202378236.db2.gz KABOXPVFIGTPMD-CYBMUJFWSA-N 0 1 345.403 0.909 50 0 ECAAMN CCCc1n[nH]c([C@H]2CN(C(=O)CCn3ccccc3=O)CCO2)n1 ZINC000076046144 202378239 /nfs/dbraw/zinc/37/82/39/202378239.db2.gz KABOXPVFIGTPMD-CYBMUJFWSA-N 0 1 345.403 0.909 50 0 ECAAMN CN1CCN(CCNC(=O)Cn2cccn2)[C@@H](c2ccccc2)C1 ZINC000229301341 201041450 /nfs/dbraw/zinc/04/14/50/201041450.db2.gz MBCVVXIZOKGJKK-QGZVFWFLSA-N 0 1 327.432 0.988 50 0 ECAAMN CN(Cc1ccc2c(c1)CN(C)C2)C(=O)Cn1ccc(=O)[nH]c1=O ZINC000216270159 241178827 /nfs/dbraw/zinc/17/88/27/241178827.db2.gz DCAMFPLLLCWXIY-UHFFFAOYSA-N 0 1 328.372 0.141 50 0 ECAAMN Cn1ccnc1CN1CC[N@@H+](Cc2cccnc2)C[C@@H](C(=O)[O-])C1 ZINC000217816162 241277824 /nfs/dbraw/zinc/27/78/24/241277824.db2.gz VFIVSVISQRQSRN-OAHLLOKOSA-N 0 1 329.404 0.834 50 0 ECAAMN Cn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2[nH]nc3c2CCCC3)C1 ZINC000244594147 243042595 /nfs/dbraw/zinc/04/25/95/243042595.db2.gz DHGPMYORTDEEAG-AOOOYVTPSA-N 0 1 330.392 0.585 50 0 ECAAMN O=c1[nH]nc2c(N3CC[C@@H](NCc4ccc(F)cc4)C3)nccn12 ZINC000067350111 202912043 /nfs/dbraw/zinc/91/20/43/202912043.db2.gz QYJMMUICADIECR-CYBMUJFWSA-N 0 1 328.351 0.925 50 0 ECAAMN CCOc1cc(C)nc(N2CCN(C[C@@H](O)Cn3cccn3)CC2)n1 ZINC000069630213 203030236 /nfs/dbraw/zinc/03/02/36/203030236.db2.gz FRRHJPCOBJAQIY-OAHLLOKOSA-N 0 1 346.435 0.563 50 0 ECAAMN O[C@@H](CN1CCN(C[C@H](O)Cn2cccn2)CC1)c1ccccc1 ZINC000069776642 203048540 /nfs/dbraw/zinc/04/85/40/203048540.db2.gz PFYGFCMSKQYITI-ROUUACIJSA-N 0 1 330.432 0.595 50 0 ECAAMN COCCN1CCN(CCNS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000070020321 203071599 /nfs/dbraw/zinc/07/15/99/203071599.db2.gz CHWRFNUOWMEWBN-UHFFFAOYSA-N 0 1 341.477 0.537 50 0 ECAAMN O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCN2CCCC[C@H]2C1 ZINC000071841788 203126680 /nfs/dbraw/zinc/12/66/80/203126680.db2.gz OMIHSAAIJKMBAY-ZDUSSCGKSA-N 0 1 342.399 0.387 50 0 ECAAMN CN1CC(=O)N(c2cccc(NC(=O)C[C@H]3COCCN3)c2)C1=O ZINC000072161497 203175969 /nfs/dbraw/zinc/17/59/69/203175969.db2.gz PCYPLNYODDDQMM-LBPRGKRZSA-N 0 1 332.360 0.402 50 0 ECAAMN CCOc1ccc(CN2CCN[C@H](C(=O)NC3CC3)C2)cc1CO ZINC000072162949 203177822 /nfs/dbraw/zinc/17/78/22/203177822.db2.gz HULQTRQDNQCCPO-INIZCTEOSA-N 0 1 333.432 0.630 50 0 ECAAMN O=C(CN1CCC[C@H](O)C1)N1CCCN(Cc2cccnc2)CC1 ZINC000072481654 203233291 /nfs/dbraw/zinc/23/32/91/203233291.db2.gz FGYXRUDKNKWOKQ-KRWDZBQOSA-N 0 1 332.448 0.573 50 0 ECAAMN O=C(CCn1cnnn1)N1CCN([C@@H]2CCc3ccccc3C2)CC1 ZINC000072407894 203216467 /nfs/dbraw/zinc/21/64/67/203216467.db2.gz YLQDDWPBSUNWTK-QGZVFWFLSA-N 0 1 340.431 0.765 50 0 ECAAMN CC(C)[C@@H]1C[N@@H+](Cc2cc(=O)n3nc[n-]c3n2)C[C@H]1NC(=O)N(C)C ZINC000102456997 204039423 /nfs/dbraw/zinc/03/94/23/204039423.db2.gz BKGJDHKDJCSRND-QWHCGFSZSA-N 0 1 347.423 0.145 50 0 ECAAMN CN(C)CCCNc1c(=O)c(=O)c1NCc1ccc2c(c1)OCO2 ZINC000101685596 204017501 /nfs/dbraw/zinc/01/75/01/204017501.db2.gz CKRUHPHWYSIDRI-UHFFFAOYSA-N 0 1 331.372 0.987 50 0 ECAAMN COCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C)cc1 ZINC000035421775 284976526 /nfs/dbraw/zinc/97/65/26/284976526.db2.gz LLNPDZCRBIPYIY-UHFFFAOYSA-N 0 1 333.432 0.906 50 0 ECAAMN C[N@@H+](CC(=O)[O-])[C@H]1CN(C(=O)[C@@H]2CCCc3ccccc32)C[C@H]1O ZINC000328596206 258042644 /nfs/dbraw/zinc/04/26/44/258042644.db2.gz WRNNBDRFZRMLRR-OWCLPIDISA-N 0 1 332.400 0.695 50 0 ECAAMN Cc1c(Cl)c(C(=O)NCCN2CCC[C@H](C(N)=O)C2)nn1C ZINC000299776990 258087184 /nfs/dbraw/zinc/08/71/84/258087184.db2.gz GPAWJZHXYHTIDV-JTQLQIEISA-N 0 1 327.816 0.309 50 0 ECAAMN O=C([O-])CCn1cc(C[N@H+]2CCCO[C@H](Cn3cccn3)C2)cn1 ZINC000216023563 258072034 /nfs/dbraw/zinc/07/20/34/258072034.db2.gz BZCAAEPPNMEKCU-HNNXBMFYSA-N 0 1 333.392 0.845 50 0 ECAAMN O=S(=O)(c1ccc(F)c(F)c1)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000283824824 264155873 /nfs/dbraw/zinc/15/58/73/264155873.db2.gz 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435977743 /nfs/dbraw/zinc/97/77/43/435977743.db2.gz FOKOFHJRHWNPGZ-CQSZACIVSA-N 0 1 342.440 0.486 50 0 ECAAMN CC(=O)N1CCC[C@H]1C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 ZINC000069951964 435978855 /nfs/dbraw/zinc/97/88/55/435978855.db2.gz VNVMYDGQFQMDMY-LSDHHAIUSA-N 0 1 325.453 0.549 50 0 ECAAMN CC(=O)N[C@@H](CCCN1C(=O)c2ccccc2C1=O)c1nn[nH]n1 ZINC000005165213 435982835 /nfs/dbraw/zinc/98/28/35/435982835.db2.gz TYIBNVCNEKXNAM-LBPRGKRZSA-N 0 1 328.332 0.453 50 0 ECAAMN Cc1cc(F)ccc1NC(=O)C(=O)NC[C@H](C)N1CCN(C)CC1 ZINC000070013209 435983189 /nfs/dbraw/zinc/98/31/89/435983189.db2.gz LELWMEYGENSNLK-ZDUSSCGKSA-N 0 1 336.411 0.825 50 0 ECAAMN O=C(COc1ccc(/C=C2/NC(=O)NC2=O)cc1)N1CCOCC1 ZINC000000571853 435955414 /nfs/dbraw/zinc/95/54/14/435955414.db2.gz RDQMTNZHZLMTOW-UKTHLTGXSA-N 0 1 331.328 0.105 50 0 ECAAMN Cn1c2c(nc3n2CC(c2ccc(Cl)cc2)=[NH+][N-]3)c(=O)n(C)c1=O ZINC000006219305 435997768 /nfs/dbraw/zinc/99/77/68/435997768.db2.gz IWIVGGJQFIWPHO-UHFFFAOYSA-N 0 1 344.762 0.917 50 0 ECAAMN 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ZINC000091547778 436451912 /nfs/dbraw/zinc/45/19/12/436451912.db2.gz DDCPBVLMQSTWGO-ZDUSSCGKSA-N 0 1 343.431 0.870 50 0 ECAAMN O=C(C[C@@H]1COCCN1)N1CCN(c2cccc(Cl)c2)C(=O)C1 ZINC000091486353 436453466 /nfs/dbraw/zinc/45/34/66/436453466.db2.gz UOFKGSBJULTPDN-CYBMUJFWSA-N 0 1 337.807 0.894 50 0 ECAAMN COCCN1CCC[C@@]2(CCN(CC(=O)Nc3ccn(C)n3)C2)C1=O ZINC000091617109 436455606 /nfs/dbraw/zinc/45/56/06/436455606.db2.gz QIKNVTYHINWAEN-KRWDZBQOSA-N 0 1 349.435 0.320 50 0 ECAAMN Cc1cccnc1C[N@H+]1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)[O-])C1 ZINC000091643595 436456757 /nfs/dbraw/zinc/45/67/57/436456757.db2.gz RCOUWSVAEKDNNF-WFASDCNBSA-N 0 1 339.417 0.168 50 0 ECAAMN Cc1cc(C(=O)N2CCN(C)[C@]3(C2)CCNC(=O)CC3)c(=O)[nH]c1C ZINC000091915299 436465380 /nfs/dbraw/zinc/46/53/80/436465380.db2.gz MXXUCMMMCZPIAE-SFHVURJKSA-N 0 1 346.431 0.418 50 0 ECAAMN CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)C[C@H]1C(=O)N(C)C(=O)N1C ZINC000092061925 436466608 /nfs/dbraw/zinc/46/66/08/436466608.db2.gz QUKVHLZKWVJWPA-LBPRGKRZSA-N 0 1 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Cc1ccc(F)c(-n2nnnc2CN2CCN(C[C@@H](C)O)CC2)c1 ZINC000069950608 435980716 /nfs/dbraw/zinc/98/07/16/435980716.db2.gz CRFJVBMDRQZKHM-CYBMUJFWSA-N 0 1 334.399 0.608 50 0 ECAAMN COCCCNC(=O)[C@@H](C)N1CCN(C[C@H](O)C(C)(C)C)CC1 ZINC000069654144 435954188 /nfs/dbraw/zinc/95/41/88/435954188.db2.gz KUIHERCTNBPISX-CABCVRRESA-N 0 1 329.485 0.552 50 0 ECAAMN Cn1cc(CN2CCN(C[C@@H](O)COCc3ccco3)CC2)cn1 ZINC000069667996 435955706 /nfs/dbraw/zinc/95/57/06/435955706.db2.gz SMKQGLMCARMCSX-MRXNPFEDSA-N 0 1 334.420 0.708 50 0 ECAAMN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1CNC[C@@H](C)CO ZINC000071825332 436012469 /nfs/dbraw/zinc/01/24/69/436012469.db2.gz JVGVYFCVDLAVCA-MWLCHTKSSA-N 0 1 335.857 0.923 50 0 ECAAMN O=C(Cc1csc(N2CCNC2=O)n1)N1CCN2CCCC[C@H]2C1 ZINC000071839757 436019933 /nfs/dbraw/zinc/01/99/33/436019933.db2.gz NZLCXYAOVZEHLW-ZDUSSCGKSA-N 0 1 349.460 0.912 50 0 ECAAMN CC(C)(C)OC(=O)NN1C[C@@H](C(=O)NO[C@H]2CCCCO2)CC1=O ZINC000071922199 436029491 /nfs/dbraw/zinc/02/94/91/436029491.db2.gz 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ECAAMN COc1cc(/C=C/C(=O)N2CCN(C)C[C@@H]2C)ccc1OCC(N)=O ZINC000089937713 436421245 /nfs/dbraw/zinc/42/12/45/436421245.db2.gz BPQRPMKIDMRVSR-IYNGYCSASA-N 0 1 347.415 0.735 50 0 ECAAMN CC(=O)c1cc(C[N@H+]2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)[O-])C2)n(C)c1 ZINC000096151029 436517646 /nfs/dbraw/zinc/51/76/46/436517646.db2.gz LJHHXXRZRHRVJW-RHSMWYFYSA-N 0 1 333.388 0.593 50 0 ECAAMN CCc1nc([C@@H]2CN(CC(=O)N(C)c3nccs3)CCO2)n[nH]1 ZINC000095402416 436493299 /nfs/dbraw/zinc/49/32/99/436493299.db2.gz VOQWLMBSVKJPKL-JTQLQIEISA-N 0 1 336.421 0.860 50 0 ECAAMN CN1CCCC[C@@H]1C(=O)NCCNS(=O)(=O)Cc1ccccc1 ZINC000095395221 436494590 /nfs/dbraw/zinc/49/45/90/436494590.db2.gz VMSWUJPRTPMWJL-OAHLLOKOSA-N 0 1 339.461 0.707 50 0 ECAAMN C[C@H]([C@H](C)NC(=O)c1ccnc(N2CCN(C)CC2)c1)n1cncn1 ZINC000095395704 436494994 /nfs/dbraw/zinc/49/49/94/436494994.db2.gz JZLVLSFWPWYZKK-UONOGXRCSA-N 0 1 343.435 0.804 50 0 ECAAMN CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H]3CN(C)C[C@@H]3C)ccc21 ZINC000107142615 436608621 /nfs/dbraw/zinc/60/86/21/436608621.db2.gz LPGUKQDSTGJXOX-XHDPSFHLSA-N 0 1 337.445 0.824 50 0 ECAAMN CCO[C@H]1CN(C(=O)COCc2nc3ccc(F)cc3[nH]2)C[C@@H]1O ZINC000219879566 436698075 /nfs/dbraw/zinc/69/80/75/436698075.db2.gz IXRCLIDBHIYATA-KBPBESRZSA-N 0 1 337.351 0.827 50 0 ECAAMN COc1cc(N2CCN(C3CCN(C(C)=O)CC3)CC2)nc(OC)n1 ZINC000065490236 436664566 /nfs/dbraw/zinc/66/45/66/436664566.db2.gz PEXROGIROLLEND-UHFFFAOYSA-N 0 1 349.435 0.627 50 0 ECAAMN CC(C)CC(=O)N1CCN(c2nc3c(c(=O)[n-]2)CC[NH2+]CC3)CC1 ZINC000065529921 436667140 /nfs/dbraw/zinc/66/71/40/436667140.db2.gz KOQGGTLYMRCFCV-UHFFFAOYSA-N 0 1 333.436 0.153 50 0 ECAAMN CCN1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)C1 ZINC000229311833 436714616 /nfs/dbraw/zinc/71/46/16/436714616.db2.gz GIDLCUJLARKGLX-ABAIWWIYSA-N 0 1 337.445 0.591 50 0 ECAAMN COc1ccccc1[C@@H](NC(=O)[C@@H]1CNCCO1)c1noc(C)n1 ZINC000237225096 436728320 /nfs/dbraw/zinc/72/83/20/436728320.db2.gz IJRBRFLPRWGPMD-UONOGXRCSA-N 0 1 332.360 0.581 50 0 ECAAMN 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