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(Nc1cccc(Oc2cc[nH+]cc2)c1)c1ccc2ccccc2n1 ZINC000078651682 217095369 /nfs/dbraw/zinc/09/53/69/217095369.db2.gz SEYZVVRFZXQAFG-UHFFFAOYSA-N 1 2 341.370 4.674 20 0 EJADLO C[C@@H](Nc1ccc([NH+](C)C)cc1)c1ccc(Br)s1 ZINC000038002384 213187659 /nfs/dbraw/zinc/18/76/59/213187659.db2.gz UTBVKDPRBRXWHI-SNVBAGLBSA-N 1 2 325.275 4.750 20 0 EJADLO CCOc1ccc(C(=O)Nc2cccc(Oc3cc[nH+]cc3)c2)cc1 ZINC000078651373 217095820 /nfs/dbraw/zinc/09/58/20/217095820.db2.gz QETCGIOCTFMCPV-UHFFFAOYSA-N 1 2 334.375 4.525 20 0 EJADLO c1ccc2[nH]c(C[N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)nc2c1 ZINC000019657999 202014570 /nfs/dbraw/zinc/01/45/70/202014570.db2.gz BHSKCLJUUZNEPC-MRXNPFEDSA-N 1 2 334.448 4.510 20 0 EJADLO c1ccc2[nH]c(C[N@H+]3CCC[C@@H]3c3nc4ccccc4s3)nc2c1 ZINC000019657999 202014574 /nfs/dbraw/zinc/01/45/74/202014574.db2.gz BHSKCLJUUZNEPC-MRXNPFEDSA-N 1 2 334.448 4.510 20 0 EJADLO c1ccc2[nH]c(C[N@@H+]3CCC[C@H]3c3nc4ccccc4s3)nc2c1 ZINC000019657997 212054852 /nfs/dbraw/zinc/05/48/52/212054852.db2.gz BHSKCLJUUZNEPC-INIZCTEOSA-N 1 2 334.448 4.510 20 0 EJADLO c1ccc2[nH]c(C[N@H+]3CCC[C@H]3c3nc4ccccc4s3)nc2c1 ZINC000019657997 212054854 /nfs/dbraw/zinc/05/48/54/212054854.db2.gz BHSKCLJUUZNEPC-INIZCTEOSA-N 1 2 334.448 4.510 20 0 EJADLO O=C(Nc1cccc(Oc2cc[nH+]cc2)c1)c1cc(F)c(F)c(F)c1 ZINC000078651403 217095866 /nfs/dbraw/zinc/09/58/66/217095866.db2.gz JGPVQZKFFHCAOT-UHFFFAOYSA-N 1 2 344.292 4.544 20 0 EJADLO CCCCc1ccc([C@H]([NH2+]Cc2ncc[nH]2)c2cccs2)cc1 ZINC000067667172 521287771 /nfs/dbraw/zinc/28/77/71/521287771.db2.gz HNAIPFORSJZIPK-IBGZPJMESA-N 1 2 325.481 4.693 20 0 EJADLO C[C@@H]([NH2+]Cc1cc(F)ccc1Br)c1c(F)cccc1F ZINC000038038927 213195514 /nfs/dbraw/zinc/19/55/14/213195514.db2.gz KFOOXWKLAWSYJY-SECBINFHSA-N 1 2 344.174 4.717 20 0 EJADLO CCCCC[N@H+](Cc1nccn1C(F)F)Cc1ccc(F)cc1 ZINC000097324758 219011575 /nfs/dbraw/zinc/01/15/75/219011575.db2.gz LGUZZWDGWOLCJT-UHFFFAOYSA-N 1 2 325.378 4.610 20 0 EJADLO CCCCC[N@@H+](Cc1nccn1C(F)F)Cc1ccc(F)cc1 ZINC000097324758 219011577 /nfs/dbraw/zinc/01/15/77/219011577.db2.gz LGUZZWDGWOLCJT-UHFFFAOYSA-N 1 2 325.378 4.610 20 0 EJADLO Cc1cccc(C)c1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccc(Cl)c1 ZINC000053157022 214166309 /nfs/dbraw/zinc/16/63/09/214166309.db2.gz LFMSSRDGWRGAEZ-GOSISDBHSA-N 1 2 342.870 4.732 20 0 EJADLO Cc1cccc(C)c1NC(=O)C[N@H+]1CCC[C@@H]1c1cccc(Cl)c1 ZINC000053157022 214166313 /nfs/dbraw/zinc/16/63/13/214166313.db2.gz LFMSSRDGWRGAEZ-GOSISDBHSA-N 1 2 342.870 4.732 20 0 EJADLO C[C@H](c1ccccc1F)[N@H+](C)Cc1nnc(-c2ccc(Cl)cc2)o1 ZINC000067975212 215265546 /nfs/dbraw/zinc/26/55/46/215265546.db2.gz YYOPOQANPUUAAR-GFCCVEGCSA-N 1 2 345.805 4.722 20 0 EJADLO C[C@H](c1ccccc1F)[N@@H+](C)Cc1nnc(-c2ccc(Cl)cc2)o1 ZINC000067975212 215265548 /nfs/dbraw/zinc/26/55/48/215265548.db2.gz YYOPOQANPUUAAR-GFCCVEGCSA-N 1 2 345.805 4.722 20 0 EJADLO CC(C)c1ccc(C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)cc1 ZINC000022289172 212287640 /nfs/dbraw/zinc/28/76/40/212287640.db2.gz OMIVFHFCFIIAAB-UHFFFAOYSA-N 1 2 343.496 4.505 20 0 EJADLO CCC[N@H+](Cc1cc(C)no1)[C@@H](C)c1ccccc1Br ZINC000071954112 203153661 /nfs/dbraw/zinc/15/36/61/203153661.db2.gz PYOZILKKUMXFEK-ZDUSSCGKSA-N 1 2 337.261 4.719 20 0 EJADLO CCC[N@@H+](Cc1cc(C)no1)[C@@H](C)c1ccccc1Br ZINC000071954112 203153665 /nfs/dbraw/zinc/15/36/65/203153665.db2.gz PYOZILKKUMXFEK-ZDUSSCGKSA-N 1 2 337.261 4.719 20 0 EJADLO CC(=O)c1cccc(Nc2cc[nH+]c3cc(Br)ccc23)c1 ZINC000054202331 214223714 /nfs/dbraw/zinc/22/37/14/214223714.db2.gz ZMQCLBLKFFVURS-UHFFFAOYSA-N 1 2 341.208 4.944 20 0 EJADLO O=C(Cn1c2ccccc2[nH+]c1C1CCCCC1)NC1CCCCC1 ZINC000040295799 213289782 /nfs/dbraw/zinc/28/97/82/213289782.db2.gz SDZMTEYREBUUEB-UHFFFAOYSA-N 1 2 339.483 4.533 20 0 EJADLO Cc1ccc(-c2nnc([C@H](C)Sc3[nH+]cc4ccccn43)o2)cc1 ZINC000026560695 202145420 /nfs/dbraw/zinc/14/54/20/202145420.db2.gz MUKPQZONLNALOE-ZDUSSCGKSA-N 1 2 336.420 4.546 20 0 EJADLO C[N@H+](Cc1cc2ccccc2s1)Cc1nc(-c2cccs2)no1 ZINC000023130228 212352826 /nfs/dbraw/zinc/35/28/26/212352826.db2.gz AOEHWYQWRSEOBF-UHFFFAOYSA-N 1 2 341.461 4.645 20 0 EJADLO C[N@@H+](Cc1cc2ccccc2s1)Cc1nc(-c2cccs2)no1 ZINC000023130228 212352829 /nfs/dbraw/zinc/35/28/29/212352829.db2.gz AOEHWYQWRSEOBF-UHFFFAOYSA-N 1 2 341.461 4.645 20 0 EJADLO C[C@@H]([NH2+][C@@H](C)c1ccccc1Cl)c1nc(-c2ccccc2)no1 ZINC000096966348 201378691 /nfs/dbraw/zinc/37/86/91/201378691.db2.gz BQACZWWWSFPFCK-QWHCGFSZSA-N 1 2 327.815 4.802 20 0 EJADLO Cc1cc(C)c(NC(=O)c2cc(F)c(Cl)cc2Cl)c(C)[nH+]1 ZINC000097213890 203934417 /nfs/dbraw/zinc/93/44/17/203934417.db2.gz ZPIAHQBMUJMTCV-UHFFFAOYSA-N 1 2 327.186 4.705 20 0 EJADLO Cc1cccn2cc(CSc3cccc(Br)c3)[nH+]c12 ZINC000078461182 217057048 /nfs/dbraw/zinc/05/70/48/217057048.db2.gz LJJVIGKFILOSMU-UHFFFAOYSA-N 1 2 333.254 4.698 20 0 EJADLO COc1c(C)c[nH+]c(CSc2nc3cc(Cl)ccc3o2)c1C ZINC000078708502 217105751 /nfs/dbraw/zinc/10/57/51/217105751.db2.gz SDZJLWZZNTYUQC-UHFFFAOYSA-N 1 2 334.828 4.794 20 0 EJADLO CC(C)(C)c1ccc([C@H]2CCC[N@@H+]2Cc2nccn2C(F)F)cc1 ZINC000097474626 219027031 /nfs/dbraw/zinc/02/70/31/219027031.db2.gz GYTYZSFVBCNXDX-MRXNPFEDSA-N 1 2 333.426 4.913 20 0 EJADLO CC(C)(C)c1ccc([C@H]2CCC[N@H+]2Cc2nccn2C(F)F)cc1 ZINC000097474626 219027034 /nfs/dbraw/zinc/02/70/34/219027034.db2.gz GYTYZSFVBCNXDX-MRXNPFEDSA-N 1 2 333.426 4.913 20 0 EJADLO C[C@@H]([NH2+]Cc1cc(F)ccc1Br)c1ccc(F)cc1F ZINC000038038938 202092492 /nfs/dbraw/zinc/09/24/92/202092492.db2.gz LONUHGSFDXONTP-SECBINFHSA-N 1 2 344.174 4.717 20 0 EJADLO c1coc([C@@H]2CCCCC[N@H+]2Cc2nc(-c3cccs3)no2)c1 ZINC000078829826 217130798 /nfs/dbraw/zinc/13/07/98/217130798.db2.gz GPNBFBWXARJUNX-ZDUSSCGKSA-N 1 2 329.425 4.508 20 0 EJADLO c1coc([C@@H]2CCCCC[N@@H+]2Cc2nc(-c3cccs3)no2)c1 ZINC000078829826 217130801 /nfs/dbraw/zinc/13/08/01/217130801.db2.gz GPNBFBWXARJUNX-ZDUSSCGKSA-N 1 2 329.425 4.508 20 0 EJADLO CC[C@H](c1ccc(F)cc1)[N@@H+]1CCO[C@H](c2ccc(F)c(F)c2)C1 ZINC000078847320 217134165 /nfs/dbraw/zinc/13/41/65/217134165.db2.gz DTYJUMFRBQUIMG-MOPGFXCFSA-N 1 2 335.369 4.629 20 0 EJADLO CC[C@H](c1ccc(F)cc1)[N@H+]1CCO[C@H](c2ccc(F)c(F)c2)C1 ZINC000078847320 217134167 /nfs/dbraw/zinc/13/41/67/217134167.db2.gz DTYJUMFRBQUIMG-MOPGFXCFSA-N 1 2 335.369 4.629 20 0 EJADLO COc1cccc(NC(=O)Nc2ccc(Oc3cc[nH+]cc3)cc2)c1 ZINC000040897376 213398346 /nfs/dbraw/zinc/39/83/46/213398346.db2.gz NGFSLUIJVFWOSO-UHFFFAOYSA-N 1 2 335.363 4.527 20 0 EJADLO C[N@H+](Cc1ccccc1Cl)Cc1ccc(F)cc1Br ZINC000103994597 219336788 /nfs/dbraw/zinc/33/67/88/219336788.db2.gz BLUODGWWKMOWQA-UHFFFAOYSA-N 1 2 342.639 4.874 20 0 EJADLO C[N@@H+](Cc1ccccc1Cl)Cc1ccc(F)cc1Br ZINC000103994597 219336791 /nfs/dbraw/zinc/33/67/91/219336791.db2.gz BLUODGWWKMOWQA-UHFFFAOYSA-N 1 2 342.639 4.874 20 0 EJADLO C[C@H]([NH2+]Cc1cc(F)ccc1Br)c1c(F)cccc1F ZINC000038038926 213196169 /nfs/dbraw/zinc/19/61/69/213196169.db2.gz KFOOXWKLAWSYJY-VIFPVBQESA-N 1 2 344.174 4.717 20 0 EJADLO Fc1ccc(Br)c(C[NH2+]Cc2c(F)cccc2Cl)c1 ZINC000037997380 213186561 /nfs/dbraw/zinc/18/65/61/213186561.db2.gz PPDZETVSSWBZFK-UHFFFAOYSA-N 1 2 346.602 4.671 20 0 EJADLO Clc1cc(C[NH2+]Cc2ccc3c(n2)CCCC3)c(Cl)s1 ZINC000449281232 370693913 /nfs/dbraw/zinc/69/39/13/370693913.db2.gz CMAADYRHDXXJOM-UHFFFAOYSA-N 1 2 327.280 4.619 20 0 EJADLO COc1c(C)c[nH+]c(CSc2nc3cc(Cl)ccc3n2C)c1C ZINC000078709303 217105538 /nfs/dbraw/zinc/10/55/38/217105538.db2.gz FXFBFFSJXXZSGI-UHFFFAOYSA-N 1 2 347.871 4.539 20 0 EJADLO C[C@@H]([NH2+][C@@H](C)c1nc(-c2ccccc2)no1)c1ccccc1Cl ZINC000096966347 218906731 /nfs/dbraw/zinc/90/67/31/218906731.db2.gz BQACZWWWSFPFCK-OLZOCXBDSA-N 1 2 327.815 4.802 20 0 EJADLO Cc1cc(C)c(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000097213964 218997708 /nfs/dbraw/zinc/99/77/08/218997708.db2.gz PGKQZORVRKTTSL-ZDUSSCGKSA-N 1 2 334.872 4.780 20 0 EJADLO CCCCc1ccc([C@@H]([NH2+]Cc2ncc[nH]2)c2cccs2)cc1 ZINC000067667173 521286995 /nfs/dbraw/zinc/28/69/95/521286995.db2.gz HNAIPFORSJZIPK-LJQANCHMSA-N 1 2 325.481 4.693 20 0 EJADLO C[C@H]([NH2+]Cc1cc(F)ccc1Br)c1ccc(F)cc1F ZINC000038038937 213196028 /nfs/dbraw/zinc/19/60/28/213196028.db2.gz LONUHGSFDXONTP-VIFPVBQESA-N 1 2 344.174 4.717 20 0 EJADLO Clc1scc(C[NH2+]Cc2ccc3c(n2)CCCC3)c1Cl ZINC000444014394 370691297 /nfs/dbraw/zinc/69/12/97/370691297.db2.gz ZLKFPALVWIILMY-UHFFFAOYSA-N 1 2 327.280 4.619 20 0 EJADLO O=C(Nc1cccc(Oc2cc[nH+]cc2)c1)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000078651360 217095729 /nfs/dbraw/zinc/09/57/29/217095729.db2.gz QMSOMTKTFNSEQE-PMACEKPBSA-N 1 2 348.377 4.755 20 0 EJADLO Cc1cc(C)c(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000097213963 218997947 /nfs/dbraw/zinc/99/79/47/218997947.db2.gz PGKQZORVRKTTSL-CYBMUJFWSA-N 1 2 334.872 4.780 20 0 EJADLO CC(=O)c1ccc(Nc2cc[nH+]c3cc(Br)ccc23)cc1 ZINC000054202293 214223120 /nfs/dbraw/zinc/22/31/20/214223120.db2.gz KYGPZPMEEBMZMD-UHFFFAOYSA-N 1 2 341.208 4.944 20 0 EJADLO COC(=O)c1cc(C[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)oc1C ZINC000098072205 219078630 /nfs/dbraw/zinc/07/86/30/219078630.db2.gz ITSGPZHUTAWVKV-VIFPVBQESA-N 1 2 342.222 4.532 20 0 EJADLO C[N@H+](Cc1ccc(Cl)cc1)Cc1ccc(F)cc1Br ZINC000103992676 219336741 /nfs/dbraw/zinc/33/67/41/219336741.db2.gz HBVMUFWFORIDTB-UHFFFAOYSA-N 1 2 342.639 4.874 20 0 EJADLO C[N@@H+](Cc1ccc(Cl)cc1)Cc1ccc(F)cc1Br ZINC000103992676 219336745 /nfs/dbraw/zinc/33/67/45/219336745.db2.gz HBVMUFWFORIDTB-UHFFFAOYSA-N 1 2 342.639 4.874 20 0 EJADLO Brc1cc(CNc2ccc([NH+]3CCCC3)cc2)cs1 ZINC000037102367 213133063 /nfs/dbraw/zinc/13/30/63/213133063.db2.gz OBXGEJPTSJCRHT-UHFFFAOYSA-N 1 2 337.286 4.723 20 0 EJADLO C[C@H](Nc1ccc([NH+](C)C)cc1)c1ccc(Br)s1 ZINC000038002383 213187441 /nfs/dbraw/zinc/18/74/41/213187441.db2.gz UTBVKDPRBRXWHI-JTQLQIEISA-N 1 2 325.275 4.750 20 0 EJADLO Cc1ccc(-c2nc(C)c(C(=O)Nc3c(C)cc(C)[nH+]c3C)s2)o1 ZINC000097263028 219007366 /nfs/dbraw/zinc/00/73/66/219007366.db2.gz BURIJLCVVHSBAF-UHFFFAOYSA-N 1 2 341.436 4.593 20 0 EJADLO C[C@H](c1ccccc1Cl)[N@H+](CC(=O)Nc1ccccc1F)C1CC1 ZINC000097503637 219030466 /nfs/dbraw/zinc/03/04/66/219030466.db2.gz QYGMHGQINGXYLR-CYBMUJFWSA-N 1 2 346.833 4.643 20 0 EJADLO C[C@H](c1ccccc1Cl)[N@@H+](CC(=O)Nc1ccccc1F)C1CC1 ZINC000097503637 219030469 /nfs/dbraw/zinc/03/04/69/219030469.db2.gz QYGMHGQINGXYLR-CYBMUJFWSA-N 1 2 346.833 4.643 20 0 EJADLO Cc1cccc(C)c1NC(=O)C[N@@H+]1CCC[C@H]1c1cccc(Cl)c1 ZINC000053157026 214165588 /nfs/dbraw/zinc/16/55/88/214165588.db2.gz LFMSSRDGWRGAEZ-SFHVURJKSA-N 1 2 342.870 4.732 20 0 EJADLO Cc1cccc(C)c1NC(=O)C[N@H+]1CCC[C@H]1c1cccc(Cl)c1 ZINC000053157026 214165592 /nfs/dbraw/zinc/16/55/92/214165592.db2.gz LFMSSRDGWRGAEZ-SFHVURJKSA-N 1 2 342.870 4.732 20 0 EJADLO CC(C)(C)c1ccc([C@@H]2CCC[N@@H+]2Cc2nccn2C(F)F)cc1 ZINC000097474625 219027399 /nfs/dbraw/zinc/02/73/99/219027399.db2.gz GYTYZSFVBCNXDX-INIZCTEOSA-N 1 2 333.426 4.913 20 0 EJADLO CC(C)(C)c1ccc([C@@H]2CCC[N@H+]2Cc2nccn2C(F)F)cc1 ZINC000097474625 219027402 /nfs/dbraw/zinc/02/74/02/219027402.db2.gz GYTYZSFVBCNXDX-INIZCTEOSA-N 1 2 333.426 4.913 20 0 EJADLO Cc1ccc(Cl)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccc(F)c1 ZINC000097494338 219029706 /nfs/dbraw/zinc/02/97/06/219029706.db2.gz MZSKACCYVWGUES-GOSISDBHSA-N 1 2 346.833 4.563 20 0 EJADLO Cc1ccc(Cl)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1cccc(F)c1 ZINC000097494338 219029707 /nfs/dbraw/zinc/02/97/07/219029707.db2.gz MZSKACCYVWGUES-GOSISDBHSA-N 1 2 346.833 4.563 20 0 EJADLO Cc1nc2ccccc2c(SCc2cn3cc(Cl)ccc3[nH+]2)n1 ZINC000004221361 210146870 /nfs/dbraw/zinc/14/68/70/210146870.db2.gz BBEUJYRINXLUQK-UHFFFAOYSA-N 1 2 340.839 4.532 20 0 EJADLO Cc1nccc(C[NH2+][C@H](C)c2ccc(Cl)c(Cl)c2Cl)n1 ZINC000038037717 213195247 /nfs/dbraw/zinc/19/52/47/213195247.db2.gz QURRDVMJFJPHQH-MRVPVSSYSA-N 1 2 330.646 4.596 20 0 EJADLO CC(C)(C)c1ncc(C[NH2+][C@H](c2ccco2)c2ccccc2)s1 ZINC000067967673 519113775 /nfs/dbraw/zinc/11/37/75/519113775.db2.gz ACWBMRWAQWNHNO-KRWDZBQOSA-N 1 2 326.465 4.913 20 0 EJADLO C[C@H](c1ccccc1Cl)[N@H+](C)CC(=O)N1CCC[C@@H]2CCCC[C@@H]21 ZINC000195667090 241031760 /nfs/dbraw/zinc/03/17/60/241031760.db2.gz IPEQKZSNHSEFGS-GJYPPUQNSA-N 1 2 348.918 4.514 20 0 EJADLO C[C@H](c1ccccc1Cl)[N@@H+](C)CC(=O)N1CCC[C@@H]2CCCC[C@@H]21 ZINC000195667090 241031761 /nfs/dbraw/zinc/03/17/61/241031761.db2.gz IPEQKZSNHSEFGS-GJYPPUQNSA-N 1 2 348.918 4.514 20 0 EJADLO