smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@H](CNC(=O)C(=O)NC(C)(C)C)N(C)C)cc1 ZINC000005340552 440949713 /nfs/dbraw/zinc/94/97/13/440949713.db2.gz MAYWERCZYISRIQ-HNNXBMFYSA-N 0 3 334.464 1.386 50 10 EDCAHN C[C@@]1(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CCCCN1 ZINC000237594657 443176119 /nfs/dbraw/zinc/17/61/19/443176119.db2.gz RYEWOYFEQAYEHU-IBGZPJMESA-N 0 3 349.450 1.935 50 10 EDCAHN CN1CCC(NC(=O)/C=C\c2ccc(N3CCOCC3)cc2)CC1 ZINC000096445225 442134082 /nfs/dbraw/zinc/13/40/82/442134082.db2.gz KTPAYIFQRLYUEQ-DAXSKMNVSA-N 0 3 329.444 1.747 50 10 EDCAHN CN(C)[C@@H](CNC(=O)C(=O)NC1CC1)c1ccc2c(c1)CCCN2C ZINC000009135419 441103149 /nfs/dbraw/zinc/10/31/49/441103149.db2.gz UTVGVXAQQVCEDE-KRWDZBQOSA-N 0 3 344.459 1.067 50 10 EDCAHN CN1CCC(NC(=O)/C=C/c2ccc(N3CCOCC3)cc2)CC1 ZINC000096445226 442134020 /nfs/dbraw/zinc/13/40/20/442134020.db2.gz KTPAYIFQRLYUEQ-QPJJXVBHSA-N 0 3 329.444 1.747 50 10 EDCAHN COc1ccc(N2CCC([NH2+]CCc3nc(N)cc(=O)[n-]3)CC2)cc1 ZINC000584897071 448669203 /nfs/dbraw/zinc/66/92/03/448669203.db2.gz YSMKIPWKMYDBJY-UHFFFAOYSA-N 0 3 343.431 1.574 50 10 EDCAHN CCN(CC)CC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000071829933 203121580 /nfs/dbraw/zinc/12/15/80/203121580.db2.gz AQOWQFSNXJJVAE-INIZCTEOSA-N 0 3 346.475 1.346 50 10 EDCAHN CC(C)N(C)CC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000071837376 203123649 /nfs/dbraw/zinc/12/36/49/203123649.db2.gz XYXVARHVLWVWAO-INIZCTEOSA-N 0 3 346.475 1.345 50 10 EDCAHN Cc1nc2n(n1)C[C@@H](NCc1ccc(N3CCOCC3)c(F)c1)CC2 ZINC000069772769 215572400 /nfs/dbraw/zinc/57/24/00/215572400.db2.gz DBMHOCZRUHBSHE-HNNXBMFYSA-N 0 3 345.422 1.667 50 10 EDCAHN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1CCCN1C1CCOCC1 ZINC000183462061 534142163 /nfs/dbraw/zinc/14/21/63/534142163.db2.gz IVDFPAGULCSTQR-CZUORRHYSA-N 0 3 348.443 1.788 50 10 EDCAHN COCCCNC(=O)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000015855983 441212279 /nfs/dbraw/zinc/21/22/79/441212279.db2.gz PKLXGMJWXDSNAK-UHFFFAOYSA-N 0 3 336.432 1.766 50 10 EDCAHN CN(C)[C@H](CNC(=O)C(=O)NC1CC1)c1ccc2c(c1)CCCN2C ZINC000009135418 135651296 /nfs/dbraw/zinc/65/12/96/135651296.db2.gz UTVGVXAQQVCEDE-QGZVFWFLSA-N 0 3 344.459 1.067 50 10 EDCAHN CCN(CC)CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000071829935 441163726 /nfs/dbraw/zinc/16/37/26/441163726.db2.gz AQOWQFSNXJJVAE-MRXNPFEDSA-N 0 3 346.475 1.346 50 10 EDCAHN Cc1cnc(C(=O)NCc2ccc(N3CCNCC3)c(F)c2)cn1 ZINC000237895237 443186991 /nfs/dbraw/zinc/18/69/91/443186991.db2.gz XEQYDWINADUCJY-UHFFFAOYSA-N 0 3 329.379 1.264 50 10 EDCAHN CC(C)N(C)CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000229697502 135593854 /nfs/dbraw/zinc/59/38/54/135593854.db2.gz XYXVARHVLWVWAO-MRXNPFEDSA-N 0 3 346.475 1.345 50 10 EDCAHN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1CCCN1C1CCOCC1 ZINC000183461992 534233110 /nfs/dbraw/zinc/23/31/10/534233110.db2.gz IVDFPAGULCSTQR-BBRMVZONSA-N 0 3 348.443 1.788 50 10 EDCAHN COc1ccc(N2CCC(N3CCN(C)[C@@H](CCO)C3)CC2)cc1 ZINC000019225273 441255462 /nfs/dbraw/zinc/25/54/62/441255462.db2.gz IYVPUYIOLUAHBW-SFHVURJKSA-N 0 3 333.476 1.662 50 10 EDCAHN Cc1n[nH]cc1CNCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000097159382 442176746 /nfs/dbraw/zinc/17/67/46/442176746.db2.gz NSPAWENAHOEGIP-HNNXBMFYSA-N 0 3 327.432 1.710 50 10 EDCAHN O=C(NCCN1CCOCC1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000004278528 210160261 /nfs/dbraw/zinc/16/02/61/210160261.db2.gz OJINZKNPDGJFEW-UHFFFAOYSA-N 0 3 347.459 1.053 50 10 EDCAHN CCN1CCN(c2ccc(CNC(=O)CN(C)C3CC3)cc2F)CC1 ZINC000071883705 203136708 /nfs/dbraw/zinc/13/67/08/203136708.db2.gz FKWIPRVKDZEEBA-UHFFFAOYSA-N 0 3 348.466 1.678 50 10 EDCAHN O=S(=O)(Cc1ccccc1)NCCNCc1ccc2c(c1)CCO2 ZINC000066875077 441578558 /nfs/dbraw/zinc/57/85/58/441578558.db2.gz DQXBCDCFABSSAX-UHFFFAOYSA-N 0 3 346.452 1.831 50 10 EDCAHN COc1ccc(N2CCN(C(=O)C[C@H]3CNCCO3)CC2(C)C)cc1 ZINC000091745265 441734878 /nfs/dbraw/zinc/73/48/78/441734878.db2.gz ZBCHIEJRVHYJLO-KRWDZBQOSA-N 0 3 347.459 1.501 50 10 EDCAHN O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1CCCCN1 ZINC000238154453 443196015 /nfs/dbraw/zinc/19/60/15/443196015.db2.gz INOBKGDKLCQESM-INIZCTEOSA-N 0 3 335.423 1.545 50 10 EDCAHN [O-]c1ccc(Cl)cc1CN1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000011710153 441123448 /nfs/dbraw/zinc/12/34/48/441123448.db2.gz DFCPBFSZKJMYRK-NVXWUHKLSA-N 0 3 340.851 1.438 50 10 EDCAHN CCn1cc(C(=O)NCc2ccc(N3CCNCC3)c(F)c2)cn1 ZINC000131323665 442369677 /nfs/dbraw/zinc/36/96/77/442369677.db2.gz FOIAPTIRIFYZTP-UHFFFAOYSA-N 0 3 331.395 1.382 50 10 EDCAHN CC(C)CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340463 440949548 /nfs/dbraw/zinc/94/95/48/440949548.db2.gz SVSMBJDDKSZQKW-MRXNPFEDSA-N 0 3 334.464 1.244 50 10 EDCAHN O=C([C@@H]1CCC[N@@H+](Cc2cc3c(cc2[O-])OCO3)C1)N1CCOCC1 ZINC000040490056 213319140 /nfs/dbraw/zinc/31/91/40/213319140.db2.gz PBTBICOWFJDWQL-CYBMUJFWSA-N 0 3 348.399 1.192 50 10 EDCAHN O=C([C@@H]1CCC[N@H+](Cc2cc3c(cc2[O-])OCO3)C1)N1CCOCC1 ZINC000040490056 213319143 /nfs/dbraw/zinc/31/91/43/213319143.db2.gz PBTBICOWFJDWQL-CYBMUJFWSA-N 0 3 348.399 1.192 50 10 EDCAHN COc1ccc2c(c1O)[C@]13CC(=O)C(=O)C[C@@H]1[C@H](C2)N(C)CCC3 ZINC000113665644 295277645 /nfs/dbraw/zinc/27/76/45/295277645.db2.gz DTVWWBXFGONBCJ-QHRIQVFBSA-N 0 3 329.396 1.837 50 10 EDCAHN CC(C)(C)c1ccc(O)c(CN2CCO[C@@]3(C2)CNCCOC3)c1 ZINC000072125379 216016974 /nfs/dbraw/zinc/01/69/74/216016974.db2.gz AWZZADHGQZLIFO-LJQANCHMSA-N 0 3 334.460 1.881 50 10 EDCAHN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1CCCN1C1CCOCC1 ZINC000183462038 534233795 /nfs/dbraw/zinc/23/37/95/534233795.db2.gz IVDFPAGULCSTQR-XJKSGUPXSA-N 0 3 348.443 1.788 50 10 EDCAHN Cc1ccc(S(=O)(=O)NCC[N-][N+](=O)C(C)(C)[N+](=O)[O-])cc1 ZINC000253394958 443053333 /nfs/dbraw/zinc/05/33/33/443053333.db2.gz VVJHECZYMMQZTR-UHFFFAOYSA-N 0 3 331.374 1.140 50 10 EDCAHN Cn1cc(CNCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)cn1 ZINC000097159096 442177124 /nfs/dbraw/zinc/17/71/24/442177124.db2.gz OCUDCKYNERIATE-MRXNPFEDSA-N 0 3 327.432 1.412 50 10 EDCAHN Fc1cc(CNC[C@@H]2CN(C3CC3)CCO2)ccc1N1CCOCC1 ZINC000071880876 441183173 /nfs/dbraw/zinc/18/31/73/441183173.db2.gz ARFWEGYXSVILSM-QGZVFWFLSA-N 0 3 349.450 1.615 50 10 EDCAHN COCCN1CCC[C@](O)(CNCc2ccc3c(c2)CCCO3)C1=O ZINC000067697293 215189139 /nfs/dbraw/zinc/18/91/39/215189139.db2.gz JJEFDLSXUXMBNM-IBGZPJMESA-N 0 3 348.443 1.101 50 10 EDCAHN COc1cccc(C[NH+]2CCC(C(=O)N3CCOCC3)CC2)c1[O-] ZINC000004725513 210260991 /nfs/dbraw/zinc/26/09/91/210260991.db2.gz QKAGVCACJXOCLV-UHFFFAOYSA-N 0 3 334.416 1.472 50 10 EDCAHN CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008534 441151637 /nfs/dbraw/zinc/15/16/37/441151637.db2.gz CLZHKHNJAIHBLS-QGZVFWFLSA-N 0 3 346.475 1.314 50 10 EDCAHN CCN(CC)c1ccc(CNCCNC(=O)c2nonc2N)cc1 ZINC000002352620 440861817 /nfs/dbraw/zinc/86/18/17/440861817.db2.gz LLBHUIDGRZBCKC-UHFFFAOYSA-N 0 3 332.408 1.018 50 10 EDCAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)N(C)C)cc1 ZINC000005340186 440949004 /nfs/dbraw/zinc/94/90/04/440949004.db2.gz BSNVPYQROVTKGD-QGZVFWFLSA-N 0 3 346.475 1.530 50 10 EDCAHN O=C([C@H]1CCC[N@@H+](Cc2cc3c(cc2[O-])OCO3)C1)N1CCOCC1 ZINC000040490055 213319163 /nfs/dbraw/zinc/31/91/63/213319163.db2.gz PBTBICOWFJDWQL-ZDUSSCGKSA-N 0 3 348.399 1.192 50 10 EDCAHN O=C([C@H]1CCC[N@H+](Cc2cc3c(cc2[O-])OCO3)C1)N1CCOCC1 ZINC000040490055 213319164 /nfs/dbraw/zinc/31/91/64/213319164.db2.gz PBTBICOWFJDWQL-ZDUSSCGKSA-N 0 3 348.399 1.192 50 10 EDCAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)N(C)C)cc1 ZINC000005340554 440948766 /nfs/dbraw/zinc/94/87/66/440948766.db2.gz MAYWERCZYISRIQ-OAHLLOKOSA-N 0 3 334.464 1.386 50 10 EDCAHN Cc1cc(O)c(CN2CCC[C@@H](CNS(C)(=O)=O)C2)cc1C ZINC000054544636 441584577 /nfs/dbraw/zinc/58/45/77/441584577.db2.gz MPOVEEGLPXCTGN-AWEZNQCLSA-N 0 3 326.462 1.770 50 10 EDCAHN Cc1cc([O-])c(C[N@@H+]2CCC[C@@H](CNS(C)(=O)=O)C2)cc1C ZINC000054544636 441584579 /nfs/dbraw/zinc/58/45/79/441584579.db2.gz MPOVEEGLPXCTGN-AWEZNQCLSA-N 0 3 326.462 1.770 50 10 EDCAHN Cc1cc([O-])c(C[N@H+]2CCC[C@@H](CNS(C)(=O)=O)C2)cc1C ZINC000054544636 441584582 /nfs/dbraw/zinc/58/45/82/441584582.db2.gz MPOVEEGLPXCTGN-AWEZNQCLSA-N 0 3 326.462 1.770 50 10 EDCAHN COCCN1CCC[C@@](O)(CNCc2ccc3c(c2)CCCO3)C1=O ZINC000067697296 441668406 /nfs/dbraw/zinc/66/84/06/441668406.db2.gz JJEFDLSXUXMBNM-LJQANCHMSA-N 0 3 348.443 1.101 50 10 EDCAHN Cc1ccc(S(=O)(=O)NCc2ccc(N3CCNCC3)cc2)cc1 ZINC000095921830 441953222 /nfs/dbraw/zinc/95/32/22/441953222.db2.gz LEPZKEZAJMFTGN-UHFFFAOYSA-N 0 3 345.468 1.883 50 10 EDCAHN COc1ccc(CNCc2cnc(N3CCN(C)CC3)nc2)cc1C ZINC000096474690 442139243 /nfs/dbraw/zinc/13/92/43/442139243.db2.gz LKZQNQIHZTUOQI-UHFFFAOYSA-N 0 3 341.459 1.835 50 10 EDCAHN O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1CCCCN1 ZINC000238154592 443196327 /nfs/dbraw/zinc/19/63/27/443196327.db2.gz INOBKGDKLCQESM-MRXNPFEDSA-N 0 3 335.423 1.545 50 10 EDCAHN O=C(NCc1ccc(N2CCNCC2)c(F)c1)c1ncncc1Cl ZINC000237694694 443179297 /nfs/dbraw/zinc/17/92/97/443179297.db2.gz MAIRMVNIIGTYGX-UHFFFAOYSA-N 0 3 349.797 1.609 50 10 EDCAHN Cc1cc(O)c(CN2CCC[C@H](CNS(C)(=O)=O)C2)cc1C ZINC000054544635 214244414 /nfs/dbraw/zinc/24/44/14/214244414.db2.gz MPOVEEGLPXCTGN-CQSZACIVSA-N 0 3 326.462 1.770 50 10 EDCAHN Cc1cc([O-])c(C[N@@H+]2CCC[C@H](CNS(C)(=O)=O)C2)cc1C ZINC000054544635 214244415 /nfs/dbraw/zinc/24/44/15/214244415.db2.gz MPOVEEGLPXCTGN-CQSZACIVSA-N 0 3 326.462 1.770 50 10 EDCAHN Cc1cc([O-])c(C[N@H+]2CCC[C@H](CNS(C)(=O)=O)C2)cc1C ZINC000054544635 214244417 /nfs/dbraw/zinc/24/44/17/214244417.db2.gz MPOVEEGLPXCTGN-CQSZACIVSA-N 0 3 326.462 1.770 50 10 EDCAHN Cc1nc2n(n1)C[C@H](NCc1ccc(N3CCOCC3)c(F)c1)CC2 ZINC000069772766 442034897 /nfs/dbraw/zinc/03/48/97/442034897.db2.gz DBMHOCZRUHBSHE-OAHLLOKOSA-N 0 3 345.422 1.667 50 10 EDCAHN O=C(CCNCc1ccc(N2CCOCC2)c(F)c1)N1CCCC1 ZINC000066970223 215099992 /nfs/dbraw/zinc/09/99/92/215099992.db2.gz FNHZKUPKKBZGFT-UHFFFAOYSA-N 0 3 335.423 1.764 50 10 EDCAHN COc1ccc(N2CCC(N3CCN(C)[C@H](CCO)C3)CC2)cc1 ZINC000104428120 219386574 /nfs/dbraw/zinc/38/65/74/219386574.db2.gz IYVPUYIOLUAHBW-GOSISDBHSA-N 0 3 333.476 1.662 50 10 EDCAHN CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008706 441151343 /nfs/dbraw/zinc/15/13/43/441151343.db2.gz LYCAXPYIQZELFG-KRWDZBQOSA-N 0 3 346.475 1.313 50 10 EDCAHN CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340461 440949562 /nfs/dbraw/zinc/94/95/62/440949562.db2.gz SVSMBJDDKSZQKW-INIZCTEOSA-N 0 3 334.464 1.244 50 10 EDCAHN