smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccc(OCC[N@H+]2C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO)cc1 ZINC000001842792 484117457 /nfs/dbraw/zinc/11/74/57/484117457.db2.gz NWWORXYTJRPSMC-FZKCQIBNSA-N 1 1 355.387 -0.999 10 0 FBAEMO CCOC(=O)c1ccc(OCC[N@@H+]2C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO)cc1 ZINC000001842792 484117448 /nfs/dbraw/zinc/11/74/48/484117448.db2.gz NWWORXYTJRPSMC-FZKCQIBNSA-N 1 1 355.387 -0.999 10 0 FBAEMO CCOC(=O)c1ccc(OCC[N@H+]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 ZINC000004215778 485307057 /nfs/dbraw/zinc/30/70/57/485307057.db2.gz NWWORXYTJRPSMC-QKPAOTATSA-N 1 1 355.387 -0.999 10 0 in-man FBAEMO CCOC(=O)c1ccc(OCC[N@@H+]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 ZINC000004215778 485307051 /nfs/dbraw/zinc/30/70/51/485307051.db2.gz NWWORXYTJRPSMC-QKPAOTATSA-N 1 1 355.387 -0.999 10 0 in-man FBAEMO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000004899740 483412922 /nfs/dbraw/zinc/41/29/22/483412922.db2.gz NBUWIRBNURYQKZ-JSGCOSHPSA-N 1 1 359.434 -0.729 10 0 FBAEMO O=C(C[C@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)NCCN1CCOCC1 ZINC000012437927 207375697 /nfs/dbraw/zinc/37/56/97/207375697.db2.gz KGQJKSVZOSKNAN-SFHVURJKSA-N 1 1 374.485 -0.132 10 0 FBAEMO O=C(C[C@H]1C(=O)NCC[N@H+]1CCc1ccccc1)NCCN1CCOCC1 ZINC000012437927 207375691 /nfs/dbraw/zinc/37/56/91/207375691.db2.gz KGQJKSVZOSKNAN-SFHVURJKSA-N 1 1 374.485 -0.132 10 0 FBAEMO CC(C)[N@H+]1CC[C@H](CN(C)C(=O)Cn2nnnc2CN2CCOCC2)C1 ZINC000012713436 220021001 /nfs/dbraw/zinc/02/10/01/220021001.db2.gz RMWWWGRQYPFDAJ-OAHLLOKOSA-N 1 1 365.482 -0.306 10 0 FBAEMO COCCCN1C[C@H]([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000013558687 483461687 /nfs/dbraw/zinc/46/16/87/483461687.db2.gz MVBJPOIMDXIBKC-QMMMGPOBSA-N 1 1 355.463 -0.564 10 0 in-vitro FBAEMO CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NC3CC3)C[N@H+]21 ZINC000015707430 484113125 /nfs/dbraw/zinc/11/31/25/484113125.db2.gz VPFFZLBIDMSMGG-MJBXVCDLSA-N 1 1 367.519 -0.141 10 0 FBAEMO CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NC3CC3)C[N@@H+]21 ZINC000015707430 484113120 /nfs/dbraw/zinc/11/31/20/484113120.db2.gz VPFFZLBIDMSMGG-MJBXVCDLSA-N 1 1 367.519 -0.141 10 0 FBAEMO NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccco3)[C@@H]2O)CC1 ZINC000020463908 220328151 /nfs/dbraw/zinc/32/81/51/220328151.db2.gz ZEODSSRGBZNRCX-WVCIDPQESA-N 1 1 351.403 -0.580 10 0 FBAEMO Cn1cc(S(=O)(=O)N[C@H](C[NH+](C)C)c2ccccc2)c(=O)n(C)c1=O ZINC000030499766 483512453 /nfs/dbraw/zinc/51/24/53/483512453.db2.gz UHERCCASIFAMOF-CYBMUJFWSA-N 1 1 366.443 -0.335 10 0 FBAEMO Cn1cc(S(=O)(=O)N[C@@H](C[NH+](C)C)c2ccccc2)c(=O)n(C)c1=O ZINC000030499770 483512898 /nfs/dbraw/zinc/51/28/98/483512898.db2.gz UHERCCASIFAMOF-ZDUSSCGKSA-N 1 1 366.443 -0.335 10 0 FBAEMO NC(=O)C[C@@H]([NH3+])C(=O)N1CCN(c2ccc(Br)cn2)CC1 ZINC000037811384 243106783 /nfs/dbraw/zinc/10/67/83/243106783.db2.gz LCARTCKRCUMHSZ-SNVBAGLBSA-N 1 1 356.224 -0.305 10 0 FBAEMO NC(=O)C[C@H]([NH3+])C(=O)N1CCN(c2ccc(Br)cn2)CC1 ZINC000037811385 243106939 /nfs/dbraw/zinc/10/69/39/243106939.db2.gz LCARTCKRCUMHSZ-JTQLQIEISA-N 1 1 356.224 -0.305 10 0 FBAEMO COCCN(CCOC)c1[nH+]cnc(NCCN2CCOCC2)c1N ZINC000040752058 205079632 /nfs/dbraw/zinc/07/96/32/205079632.db2.gz QCPLNMWEADCAAV-UHFFFAOYSA-N 1 1 354.455 -0.098 10 0 FBAEMO CN(C)S(=O)(=O)N1CCN(C[C@]2(O)CCC[N@H+]3CCCC[C@@H]32)CC1 ZINC000063834690 660112046 /nfs/dbraw/zinc/11/20/46/660112046.db2.gz KZMODFGJRAFVHH-HZPDHXFCSA-N 1 1 360.524 -0.210 10 0 FBAEMO Cc1ccc(CN2CCN(CC(=O)N3CC[NH+](C)CC3)C(=O)C2=O)cc1 ZINC000064888650 221154731 /nfs/dbraw/zinc/15/47/31/221154731.db2.gz OXOFEAWMRWDLKY-UHFFFAOYSA-N 1 1 358.442 -0.060 10 0 FBAEMO Cc1ccccc1CN1CCN(CC(=O)N2CC[NH+](C)CC2)C(=O)C1=O ZINC000064888727 212048261 /nfs/dbraw/zinc/04/82/61/212048261.db2.gz VGVCKIVHJQHKBD-UHFFFAOYSA-N 1 1 358.442 -0.060 10 0 FBAEMO O=C(N1CCN2C(=O)CNC(=O)[C@@H]2C1)C1([NH+]2CCOCC2)CCCCC1 ZINC000065371850 221204486 /nfs/dbraw/zinc/20/44/86/221204486.db2.gz DTVDWEZKRYAFQW-AWEZNQCLSA-N 1 1 364.446 -0.809 10 0 FBAEMO C[N@H+]1C[C@H](NC(=O)c2ccccc2N2CCS(=O)(=O)CC2)C[C@H]1CO ZINC000065454736 483703895 /nfs/dbraw/zinc/70/38/95/483703895.db2.gz PPPKDJNDUFEYPI-KGLIPLIRSA-N 1 1 367.471 -0.284 10 0 FBAEMO Cc1ccc(C2(CN3CCN4C(=O)CN(C)C(=O)[C@@H]4C3)CC[NH2+]CC2)nc1 ZINC000067642484 221265545 /nfs/dbraw/zinc/26/55/45/221265545.db2.gz GWLDXTUINZDVFB-INIZCTEOSA-N 1 1 371.485 -0.004 10 0 FBAEMO Cc1ccc(C2(CN3CCN4C(=O)CN(C)C(=O)[C@H]4C3)CC[NH2+]CC2)nc1 ZINC000067642487 205378144 /nfs/dbraw/zinc/37/81/44/205378144.db2.gz GWLDXTUINZDVFB-MRXNPFEDSA-N 1 1 371.485 -0.004 10 0 FBAEMO COCCN1CCC[C@](O)(C[N@H+]2CCCN(c3ncccn3)CC2)C1=O ZINC000067692812 221272353 /nfs/dbraw/zinc/27/23/53/221272353.db2.gz BFJKCWJPVJPCGC-SFHVURJKSA-N 1 1 363.462 -0.011 10 0 FBAEMO COCCN1CCC[C@@](O)(C[N@H+]2CCCN(c3ncccn3)CC2)C1=O ZINC000067692814 221272583 /nfs/dbraw/zinc/27/25/83/221272583.db2.gz BFJKCWJPVJPCGC-GOSISDBHSA-N 1 1 363.462 -0.011 10 0 FBAEMO CC(=O)N1CCc2c(nc(N(C)C)nc2N2CC[NH+](CCCO)CC2)C1 ZINC000071422288 534820374 /nfs/dbraw/zinc/82/03/74/534820374.db2.gz BLFPVDKLEFGZLA-UHFFFAOYSA-N 1 1 362.478 -0.048 10 0 FBAEMO O=C(CCc1nc(Cl)n[nH]1)N1CC[NH2+]C[C@H]1C(=O)N1CCOCC1 ZINC000072150594 483728330 /nfs/dbraw/zinc/72/83/30/483728330.db2.gz OGMMCMXJZNVINR-JTQLQIEISA-N 1 1 356.814 -0.950 10 0 FBAEMO O=C(CCc1nc(Cl)n[nH]1)N1CC[NH2+]C[C@@H]1C(=O)N1CCOCC1 ZINC000072150595 483728001 /nfs/dbraw/zinc/72/80/01/483728001.db2.gz OGMMCMXJZNVINR-SNVBAGLBSA-N 1 1 356.814 -0.950 10 0 FBAEMO CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCCC[NH+]1CCN(C)CC1 ZINC000073543350 484713461 /nfs/dbraw/zinc/71/34/61/484713461.db2.gz WTHGYIRVQPTQLM-OAHLLOKOSA-N 1 1 360.524 -0.056 10 0 FBAEMO CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCCC[NH+]1CCN(C)CC1 ZINC000073543351 484714304 /nfs/dbraw/zinc/71/43/04/484714304.db2.gz WTHGYIRVQPTQLM-HNNXBMFYSA-N 1 1 360.524 -0.056 10 0 FBAEMO C[NH+]1CCN(C(=O)CCNC(=O)N2CCN(Cc3ccon3)CC2)CC1 ZINC000073651069 243124466 /nfs/dbraw/zinc/12/44/66/243124466.db2.gz KDSQFZBSEHAODA-UHFFFAOYSA-N 1 1 364.450 -0.334 10 0 FBAEMO CC[NH2+][C@H](C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O)C(C)C ZINC000077270545 484296000 /nfs/dbraw/zinc/29/60/00/484296000.db2.gz OKUHBUGXDSIJIM-JTQLQIEISA-N 1 1 352.395 -0.147 10 0 in-vitro FBAEMO Cn1c(CN2CCN(C)CC2)nnc1C1CC[NH+](C(CO)CO)CC1 ZINC000091440367 527056553 /nfs/dbraw/zinc/05/65/53/527056553.db2.gz BNFYQFBQYCQOFY-UHFFFAOYSA-N 1 1 352.483 -0.905 10 0 FBAEMO Cc1cc(C)nc(N2CCN(C(=O)C3CC[NH+](CC(N)=O)CC3)CC2)n1 ZINC000091487013 132202241 /nfs/dbraw/zinc/20/22/41/132202241.db2.gz YVGIXGWNFZGMAO-UHFFFAOYSA-N 1 1 360.462 -0.061 10 0 FBAEMO NC(=O)C[NH+]1CCC(C(=O)N2CCc3sc(C(N)=O)cc3C2)CC1 ZINC000091616767 483795062 /nfs/dbraw/zinc/79/50/62/483795062.db2.gz JIRVQDCCMKGSAN-UHFFFAOYSA-N 1 1 350.444 -0.071 10 0 FBAEMO O=C(CCC[NH+]1CCOCC1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO ZINC000091644088 526434761 /nfs/dbraw/zinc/43/47/61/526434761.db2.gz VXFCNRPTZIARQX-CVEARBPZSA-N 1 1 356.463 -0.150 10 0 FBAEMO CO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)C1CC[NH+](CC(N)=O)CC1)CC2 ZINC000091678454 483795732 /nfs/dbraw/zinc/79/57/32/483795732.db2.gz QAGHILKJRMJXMD-PBHICJAKSA-N 1 1 353.463 -0.038 10 0 FBAEMO COCCN1CCC[C@]2(CC[N@@H+](CC(=O)N3CCN(C)CC3)C2)C1=O ZINC000092004463 209010736 /nfs/dbraw/zinc/01/07/36/209010736.db2.gz AVLKJOMKBICLGY-GOSISDBHSA-N 1 1 352.479 -0.279 10 0 FBAEMO Cc1ncnc(N2CCN(C(=O)C3CC[NH+](CC(N)=O)CC3)CC2)c1C ZINC000092037345 132205635 /nfs/dbraw/zinc/20/56/35/132205635.db2.gz DXHNHFVSFBOKJS-UHFFFAOYSA-N 1 1 360.462 -0.061 10 0 FBAEMO CNC(=O)c1cc2c(n1C)CN(C(=O)C1CC[NH+](CC(N)=O)CC1)CC2 ZINC000092037487 483797437 /nfs/dbraw/zinc/79/74/37/483797437.db2.gz PCHRZGGLLXKUJZ-UHFFFAOYSA-N 1 1 361.446 -0.533 10 0 FBAEMO Cc1cc(N2CCN(CC(=O)N3CC[NH+](C)CC3)CC2)n2ncnc2n1 ZINC000093172306 485101122 /nfs/dbraw/zinc/10/11/22/485101122.db2.gz QEZYIIZXJLQHIM-UHFFFAOYSA-N 1 1 358.450 -0.671 10 0 FBAEMO Cc1nc2c(cnn2C)c(N2CCN(CC(=O)N3CC[NH+](C)CC3)CC2)n1 ZINC000093172421 485100589 /nfs/dbraw/zinc/10/05/89/485100589.db2.gz DTZLCAINSHFUNN-UHFFFAOYSA-N 1 1 372.477 -0.432 10 0 FBAEMO COCC[N@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)NCC1CCOCC1 ZINC000096251045 222100401 /nfs/dbraw/zinc/10/04/01/222100401.db2.gz BGOKUYHEAAEMQA-BZUAXINKSA-N 1 1 374.503 -0.089 10 0 FBAEMO COCC[N@@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)NCC1CCOCC1 ZINC000096251045 222100399 /nfs/dbraw/zinc/10/03/99/222100399.db2.gz BGOKUYHEAAEMQA-BZUAXINKSA-N 1 1 374.503 -0.089 10 0 FBAEMO NC(=O)[C@H]1CCCN(C(=O)C[N@H+]2CCC[C@H](C(=O)NCC3CC3)C2)C1 ZINC000097357973 243133857 /nfs/dbraw/zinc/13/38/57/243133857.db2.gz YKCWXRNIBXFZAY-GJZGRUSLSA-N 1 1 350.463 -0.052 10 0 FBAEMO NC(=O)[C@H]1CCCN(C(=O)C[N@H+]2CCC[C@@H](C(=O)NCC3CC3)C2)C1 ZINC000097357974 243130968 /nfs/dbraw/zinc/13/09/68/243130968.db2.gz YKCWXRNIBXFZAY-LSDHHAIUSA-N 1 1 350.463 -0.052 10 0 FBAEMO CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@@H]2CN(C)CCO2)CC1=O ZINC000105324442 535553958 /nfs/dbraw/zinc/55/39/58/535553958.db2.gz MOVOGUMAWYYCPM-BZUAXINKSA-N 1 1 352.479 -0.234 10 0 FBAEMO CNC(=O)C1(C(=O)N2CCN(C[C@@H]3C[N@H+](C(C)C)CCO3)CC2)CC1 ZINC000106024727 243140163 /nfs/dbraw/zinc/14/01/63/243140163.db2.gz SRHVVIPEQQIZCD-OAHLLOKOSA-N 1 1 352.479 -0.234 10 0 FBAEMO CNC(=O)C1(C(=O)N2CCN(C[C@H]3C[N@H+](C(C)C)CCO3)CC2)CC1 ZINC000106024733 243143634 /nfs/dbraw/zinc/14/36/34/243143634.db2.gz SRHVVIPEQQIZCD-HNNXBMFYSA-N 1 1 352.479 -0.234 10 0 FBAEMO CC(=O)N1CCN(C(=O)C[N@H+]2CCCN(c3ccc(C)nn3)CC2)CC1 ZINC000106073187 243143202 /nfs/dbraw/zinc/14/32/02/243143202.db2.gz TWUCXCXMDJEPIE-UHFFFAOYSA-N 1 1 360.462 -0.012 10 0 FBAEMO CC(=O)N1CCN(C(=O)C[N@@H+]2CCCN(c3ccc(C)nn3)CC2)CC1 ZINC000106073187 243143196 /nfs/dbraw/zinc/14/31/96/243143196.db2.gz TWUCXCXMDJEPIE-UHFFFAOYSA-N 1 1 360.462 -0.012 10 0 FBAEMO CC[NH+]1CCN(C(=O)[C@@H](C)N2CCN(c3ccc4nncn4n3)CC2)CC1 ZINC000106093303 243143347 /nfs/dbraw/zinc/14/33/47/243143347.db2.gz FDNVLDWQQCFBDR-OAHLLOKOSA-N 1 1 372.477 -0.201 10 0 FBAEMO CC[NH+]1CCN(C(=O)[C@H](C)N2CCN(c3ccc4nncn4n3)CC2)CC1 ZINC000106093306 535637658 /nfs/dbraw/zinc/63/76/58/535637658.db2.gz FDNVLDWQQCFBDR-HNNXBMFYSA-N 1 1 372.477 -0.201 10 0 FBAEMO C[C@@H](O)C[N@H+]1CCN(CC(=O)NCC(C)(C)N2CCOCC2)C[C@H]1C ZINC000106097650 483852976 /nfs/dbraw/zinc/85/29/76/483852976.db2.gz YRQVKTJUHFXKCG-HZPDHXFCSA-N 1 1 356.511 -0.400 10 0 FBAEMO C[C@@H](O)C[N@H+]1CCN(CC(=O)NCC(C)(C)N2CCOCC2)C[C@@H]1C ZINC000106097651 483852932 /nfs/dbraw/zinc/85/29/32/483852932.db2.gz YRQVKTJUHFXKCG-JKSUJKDBSA-N 1 1 356.511 -0.400 10 0 FBAEMO CC[C@@H]1CN(CC(=O)NCC(C)(C)N2CCOCC2)CC[N@H+]1C[C@@H](C)O ZINC000106101268 483883865 /nfs/dbraw/zinc/88/38/65/483883865.db2.gz NCXCBVJQZJCPAA-IAGOWNOFSA-N 1 1 370.538 -0.010 10 0 FBAEMO CC[C@H]1CN(CC(=O)NCC(C)(C)N2CCOCC2)CC[N@H+]1C[C@@H](C)O ZINC000106101270 483884019 /nfs/dbraw/zinc/88/40/19/483884019.db2.gz NCXCBVJQZJCPAA-SJORKVTESA-N 1 1 370.538 -0.010 10 0 FBAEMO CC[C@@H]1CN([C@@H](C)C(=O)N(C)CC(=O)NC2CC2)CC[N@H+]1C[C@@H](C)O ZINC000106102344 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