smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]([NH2+]CC1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccc(Br)cc1 ZINC000038019118 204779686 /nfs/dbraw/zinc/77/96/86/204779686.db2.gz CRBORRNOHXRVPF-ZKVVCRCRSA-N 2 1 351.332 4.363 10 0 FIAEMP CO[C@](C)(C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1)c1ccccc1 ZINC000390856528 568354655 /nfs/dbraw/zinc/35/46/55/568354655.db2.gz KUDADVQDLHAFNJ-UCBGAZFYSA-N 2 1 364.533 4.333 10 0 FIAEMP C[NH+](C)[C@@](C)(C(=O)Nc1cccc(C[NH+]2CCCCC2)c1)c1ccccc1 ZINC000075582555 571201357 /nfs/dbraw/zinc/20/13/57/571201357.db2.gz PYVMOAYUUSCPEP-HSZRJFAPSA-N 2 1 365.521 4.088 10 0 FIAEMP C[N@@H+]1CC[C@@H](C[NH2+]Cc2ccc(Cl)c3cccnc23)[C@@H]1c1cccnc1 ZINC000328630550 571325230 /nfs/dbraw/zinc/32/52/30/571325230.db2.gz JMULUWYCDOIGLG-UWJYYQICSA-N 2 1 366.896 4.066 10 0 FIAEMP C[N@H+]1CC[C@@H](C[NH2+]Cc2ccc(Cl)c3cccnc23)[C@@H]1c1cccnc1 ZINC000328630550 571325231 /nfs/dbraw/zinc/32/52/31/571325231.db2.gz JMULUWYCDOIGLG-UWJYYQICSA-N 2 1 366.896 4.066 10 0 FIAEMP C[C@@H](c1ncc(-c2ccccc2)o1)[NH+]1CCC(Cc2[nH+]ccn2C)CC1 ZINC000152277688 1084720647 /nfs/dbraw/zinc/72/06/47/1084720647.db2.gz PUYVZEGCGUOWNB-INIZCTEOSA-N 2 1 350.466 4.091 10 0 FIAEMP C[C@@H](O)c1ccc(C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)cc1 ZINC000248747748 1099409010 /nfs/dbraw/zinc/40/90/10/1099409010.db2.gz BHGVMTYKQINPHP-OCYFJXFZSA-N 2 1 350.506 4.025 10 0 FIAEMP c1cc([C@H]2CCC[NH+]2CCCC[N@H+]2CCC[C@@H]2c2ccncc2)ccn1 ZINC000154007569 1086278174 /nfs/dbraw/zinc/27/81/74/1086278174.db2.gz AUXQVNXNBYVUEN-FGZHOGPDSA-N 2 1 350.510 4.231 10 0 FIAEMP Cc1cccc(N2CCC([NH2+][C@@H](C)c3nc4c(s3)CCCC4)CC2)[nH+]1 ZINC000091726106 1102410217 /nfs/dbraw/zinc/41/02/17/1102410217.db2.gz NYPCIBFZNSFFHO-HNNXBMFYSA-N 2 1 356.539 4.045 10 0 FIAEMP Cc1cccc(N2CCC([NH2+][C@H](C)c3nc4c(s3)CCCC4)CC2)[nH+]1 ZINC000091726107 1102410858 /nfs/dbraw/zinc/41/08/58/1102410858.db2.gz NYPCIBFZNSFFHO-OAHLLOKOSA-N 2 1 356.539 4.045 10 0 FIAEMP CC(C)(C)c1ccc(CC2([NH3+])CCN(c3cc[nH+]c4[nH]ccc43)CC2)cc1 ZINC000045386336 132951644 /nfs/dbraw/zinc/95/16/44/132951644.db2.gz IYMBRDFKFRDOFJ-UHFFFAOYSA-N 2 1 362.521 4.401 10 0 FIAEMP COc1ccc(-c2nc(C)c([C@H](C)N[C@@H]3CC[N@H+]4CCC[C@H]4C3)s2)cc1 ZINC000247070399 1099383619 /nfs/dbraw/zinc/38/36/19/1099383619.db2.gz OGDFCYGMSIJMHW-QGTPRVQTSA-N 2 1 371.550 4.405 10 0 FIAEMP COc1ccc(-c2nc(C)c([C@H](C)[NH2+][C@@H]3CC[N@@H+]4CCC[C@H]4C3)s2)cc1 ZINC000247070399 1099383632 /nfs/dbraw/zinc/38/36/32/1099383632.db2.gz OGDFCYGMSIJMHW-QGTPRVQTSA-N 2 1 371.550 4.405 10 0 FIAEMP COc1ccc(-c2nc(C)c([C@H](C)[NH2+][C@@H]3CC[N@H+]4CCC[C@H]4C3)s2)cc1 ZINC000247070399 1099383645 /nfs/dbraw/zinc/38/36/45/1099383645.db2.gz OGDFCYGMSIJMHW-QGTPRVQTSA-N 2 1 371.550 4.405 10 0 FIAEMP C[C@H](COCc1ccccc1)[NH2+][C@H]1CC[N@H+](Cc2ccccc2)[C@@H](C)C1 ZINC000463187969 1118017048 /nfs/dbraw/zinc/01/70/48/1118017048.db2.gz ABLCVNLFPWZVAM-QTEQDKRBSA-N 2 1 352.522 4.234 10 0 FIAEMP C[C@H](COCc1ccccc1)[NH2+][C@H]1CC[N@@H+](Cc2ccccc2)[C@@H](C)C1 ZINC000463187969 1118017060 /nfs/dbraw/zinc/01/70/60/1118017060.db2.gz ABLCVNLFPWZVAM-QTEQDKRBSA-N 2 1 352.522 4.234 10 0 FIAEMP Cc1ccc(N2CCC([NH2+][C@H](C)c3cnc4ccsc4c3)CC2)[nH+]c1 ZINC000163518536 1091875753 /nfs/dbraw/zinc/87/57/53/1091875753.db2.gz XUEGDHSVNLFBJY-OAHLLOKOSA-N 2 1 352.507 4.319 10 0 FIAEMP C[C@@H](O)c1ccc(C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)cc1 ZINC000248747743 1099408667 /nfs/dbraw/zinc/40/86/67/1099408667.db2.gz BHGVMTYKQINPHP-LUGPXAIHSA-N 2 1 350.506 4.025 10 0 FIAEMP C[C@H](O)c1ccc(C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)cc1 ZINC000248747737 1099408938 /nfs/dbraw/zinc/40/89/38/1099408938.db2.gz BHGVMTYKQINPHP-KEIZBESESA-N 2 1 350.506 4.025 10 0 FIAEMP Cc1ccc(N2CCC([NH2+][C@@H](C)c3cnc4ccsc4c3)CC2)[nH+]c1 ZINC000163518432 1091875460 /nfs/dbraw/zinc/87/54/60/1091875460.db2.gz XUEGDHSVNLFBJY-HNNXBMFYSA-N 2 1 352.507 4.319 10 0 FIAEMP C[C@H](COCc1ccccc1)[NH2+][C@@H]1CC[N@H+](Cc2ccccc2)[C@H](C)C1 ZINC000463187970 1118017127 /nfs/dbraw/zinc/01/71/27/1118017127.db2.gz ABLCVNLFPWZVAM-TXTKFYIRSA-N 2 1 352.522 4.234 10 0 FIAEMP C[C@H](COCc1ccccc1)[NH2+][C@@H]1CC[N@@H+](Cc2ccccc2)[C@H](C)C1 ZINC000463187970 1118017133 /nfs/dbraw/zinc/01/71/33/1118017133.db2.gz ABLCVNLFPWZVAM-TXTKFYIRSA-N 2 1 352.522 4.234 10 0 FIAEMP Cc1cnc([C@@H](C)C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)s1 ZINC000249041579 1099413635 /nfs/dbraw/zinc/41/36/35/1099413635.db2.gz UYGDKZKZWBTODF-QLIIJSOBSA-N 2 1 355.551 4.340 10 0 FIAEMP Cc1cccc(N2CCC([NH2+][C@H](C)c3cnc4ccsc4c3)CC2)[nH+]1 ZINC000128206129 1102748463 /nfs/dbraw/zinc/74/84/63/1102748463.db2.gz LEMHZJXWMQHDBE-OAHLLOKOSA-N 2 1 352.507 4.319 10 0 FIAEMP CCOc1cccc(C[NH2+]CCC[NH2+]C)c1OCc1ccccc1Cl ZINC000013736244 570788667 /nfs/dbraw/zinc/78/86/67/570788667.db2.gz REYMOVBUWHHZFC-UHFFFAOYSA-N 2 1 362.901 4.017 10 0 FIAEMP COc1ccc(-c2nc(C)c([C@H](C)N[C@H]3CC[N@H+]4CCC[C@H]4C3)s2)cc1 ZINC000247070412 1099383549 /nfs/dbraw/zinc/38/35/49/1099383549.db2.gz OGDFCYGMSIJMHW-WBAXXEDZSA-N 2 1 371.550 4.405 10 0 FIAEMP COc1ccc(-c2nc(C)c([C@H](C)[NH2+][C@H]3CC[N@@H+]4CCC[C@H]4C3)s2)cc1 ZINC000247070412 1099383561 /nfs/dbraw/zinc/38/35/61/1099383561.db2.gz OGDFCYGMSIJMHW-WBAXXEDZSA-N 2 1 371.550 4.405 10 0 FIAEMP COc1ccc(-c2nc(C)c([C@H](C)[NH2+][C@H]3CC[N@H+]4CCC[C@H]4C3)s2)cc1 ZINC000247070412 1099383570 /nfs/dbraw/zinc/38/35/70/1099383570.db2.gz OGDFCYGMSIJMHW-WBAXXEDZSA-N 2 1 371.550 4.405 10 0 FIAEMP C[C@H](COCc1ccccc1)[NH2+][C@H]1CC[N@H+](Cc2ccccc2)[C@H](C)C1 ZINC000463187971 1118017371 /nfs/dbraw/zinc/01/73/71/1118017371.db2.gz ABLCVNLFPWZVAM-VIZSFHNOSA-N 2 1 352.522 4.234 10 0 FIAEMP C[C@H](COCc1ccccc1)[NH2+][C@H]1CC[N@@H+](Cc2ccccc2)[C@H](C)C1 ZINC000463187971 1118017376 /nfs/dbraw/zinc/01/73/76/1118017376.db2.gz ABLCVNLFPWZVAM-VIZSFHNOSA-N 2 1 352.522 4.234 10 0 FIAEMP Clc1ncc(C[N@H+](Cc2ccsc2)[C@@H]2CC23CC[NH2+]CC3)s1 ZINC000328606293 571323969 /nfs/dbraw/zinc/32/39/69/571323969.db2.gz QZFBVUHUQUTXFG-CQSZACIVSA-N 2 1 353.944 4.002 10 0 FIAEMP Clc1ncc(C[N@@H+](Cc2ccsc2)[C@@H]2CC23CC[NH2+]CC3)s1 ZINC000328606293 571323970 /nfs/dbraw/zinc/32/39/70/571323970.db2.gz QZFBVUHUQUTXFG-CQSZACIVSA-N 2 1 353.944 4.002 10 0 FIAEMP Cc1cnc([C@H](C)C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)s1 ZINC000249041577 1099413761 /nfs/dbraw/zinc/41/37/61/1099413761.db2.gz UYGDKZKZWBTODF-GEALJGNFSA-N 2 1 355.551 4.340 10 0 FIAEMP CC[NH+](CC)CCC[NH2+]Cc1ccc(OCc2cccc(C)c2)c(OC)c1 ZINC000013734423 207481873 /nfs/dbraw/zinc/48/18/73/207481873.db2.gz JPHLBBIQRJETPB-UHFFFAOYSA-N 2 1 370.537 4.404 10 0 FIAEMP Cc1cnc([C@H](C)C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)s1 ZINC000249041580 1099413733 /nfs/dbraw/zinc/41/37/33/1099413733.db2.gz UYGDKZKZWBTODF-XLNTUCKNSA-N 2 1 355.551 4.340 10 0 FIAEMP CCCC[NH+](CCCC)CCC[NH2+]Cc1cc(OC)c(OC)c(OC)c1 ZINC000013733722 211054318 /nfs/dbraw/zinc/05/43/18/211054318.db2.gz RGAHYMZTIQFRFC-UHFFFAOYSA-N 2 1 366.546 4.094 10 0 FIAEMP CC[C@H]([NH2+]CC1CC[NH+](Cc2nc(C)c(C)o2)CC1)c1ccccc1OC ZINC000162778135 1091803340 /nfs/dbraw/zinc/80/33/40/1091803340.db2.gz SIWYDTNZMXNEHB-FQEVSTJZSA-N 2 1 371.525 4.253 10 0 FIAEMP C[C@H](O)c1ccc(C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)cc1 ZINC000248747754 1099408785 /nfs/dbraw/zinc/40/87/85/1099408785.db2.gz BHGVMTYKQINPHP-QMZRJTEUSA-N 2 1 350.506 4.025 10 0 FIAEMP CCCC[NH+](CCCC)CCC[NH2+]Cc1ccc(OC)c(OCC)c1 ZINC000013733699 211053634 /nfs/dbraw/zinc/05/36/34/211053634.db2.gz WMGIPXXRWACCOW-UHFFFAOYSA-N 2 1 350.547 4.476 10 0 FIAEMP CCOc1cccc(C[NH2+]CCC[NH2+]C)c1OCc1ccc(Cl)cc1 ZINC000013736353 211056476 /nfs/dbraw/zinc/05/64/76/211056476.db2.gz DDJMXQNQQMJBKA-UHFFFAOYSA-N 2 1 362.901 4.017 10 0 FIAEMP CC[C@@H]([NH2+]CC1CC[NH+](Cc2nc(C)c(C)o2)CC1)c1ccccc1OC ZINC000162778226 1091803765 /nfs/dbraw/zinc/80/37/65/1091803765.db2.gz SIWYDTNZMXNEHB-HXUWFJFHSA-N 2 1 371.525 4.253 10 0 FIAEMP Cc1cccc(N2CCC([NH2+][C@@H](C)c3cnc4ccsc4c3)CC2)[nH+]1 ZINC000128205903 1102748027 /nfs/dbraw/zinc/74/80/27/1102748027.db2.gz LEMHZJXWMQHDBE-HNNXBMFYSA-N 2 1 352.507 4.319 10 0 FIAEMP CCOc1cc(C[NH2+]CCC[NH+](C)C)ccc1OCc1ccc(C)cc1 ZINC000020874350 520712403 /nfs/dbraw/zinc/71/24/03/520712403.db2.gz DYQDTLJBLVWTCS-UHFFFAOYSA-N 2 1 356.510 4.014 10 0 FIAEMP c1cc([C@@H]2CCC[NH+]2CCCC[N@H+]2CCC[C@H]2c2ccncc2)ccn1 ZINC000245557420 1103204042 /nfs/dbraw/zinc/20/40/42/1103204042.db2.gz AUXQVNXNBYVUEN-VXKWHMMOSA-N 2 1 350.510 4.231 10 0 FIAEMP CC[NH+](CC)CCC[NH2+]Cc1ccc(OCCc2ccccc2)c(OC)c1 ZINC000013734545 220090811 /nfs/dbraw/zinc/09/08/11/220090811.db2.gz HXXPARSSGXXJTB-UHFFFAOYSA-N 2 1 370.537 4.138 10 0 FIAEMP CC[NH+](CC)CCC[NH2+]Cc1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000013734169 220091240 /nfs/dbraw/zinc/09/12/40/220091240.db2.gz GVHZTWVLCTTXMK-UHFFFAOYSA-N 2 1 374.500 4.235 10 0 FIAEMP C[NH2+]CCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000020875707 220343775 /nfs/dbraw/zinc/34/37/75/220343775.db2.gz JUMZRKLYHSPEOS-UHFFFAOYSA-N 2 1 357.679 4.062 10 0 FIAEMP C[NH2+]CCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000028428339 571026604 /nfs/dbraw/zinc/02/66/04/571026604.db2.gz BXTIDOZXTKKINX-UHFFFAOYSA-N 2 1 353.293 4.272 10 0 FIAEMP C[NH+](C)[C@](C)(C(=O)Nc1cccc(C[NH+]2CCCCC2)c1)c1ccccc1 ZINC000075582556 571201177 /nfs/dbraw/zinc/20/11/77/571201177.db2.gz PYVMOAYUUSCPEP-QHCPKHFHSA-N 2 1 365.521 4.088 10 0 FIAEMP Cc1cnc([C@@H](C)C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)s1 ZINC000249041578 1099413319 /nfs/dbraw/zinc/41/33/19/1099413319.db2.gz UYGDKZKZWBTODF-MVJPYGJCSA-N 2 1 355.551 4.340 10 0 FIAEMP C[C@H](COCc1ccccc1)[NH2+][C@@H]1CC[N@H+](Cc2ccccc2)[C@@H](C)C1 ZINC000463187972 1118017182 /nfs/dbraw/zinc/01/71/82/1118017182.db2.gz ABLCVNLFPWZVAM-ZRCGQRJVSA-N 2 1 352.522 4.234 10 0 FIAEMP C[C@H](COCc1ccccc1)[NH2+][C@@H]1CC[N@@H+](Cc2ccccc2)[C@@H](C)C1 ZINC000463187972 1118017187 /nfs/dbraw/zinc/01/71/87/1118017187.db2.gz ABLCVNLFPWZVAM-ZRCGQRJVSA-N 2 1 352.522 4.234 10 0 FIAEMP FC(F)(F)c1ccc(C[N@@H+]2CC[C@@]3(C2)CCC[NH+](CC2CC2)C3)cc1 ZINC000014978490 220138380 /nfs/dbraw/zinc/13/83/80/220138380.db2.gz LWOGPOUTFLJWGK-IBGZPJMESA-N 2 1 352.444 4.403 10 0 FIAEMP FC(F)(F)c1ccc(C[N@H+]2CC[C@@]3(C2)CCC[NH+](CC2CC2)C3)cc1 ZINC000014978490 220138383 /nfs/dbraw/zinc/13/83/83/220138383.db2.gz LWOGPOUTFLJWGK-IBGZPJMESA-N 2 1 352.444 4.403 10 0 FIAEMP FC(F)(F)c1ccc(C[NH+]2CC[C@@]3(C2)CCC[N@H+](CC2CC2)C3)cc1 ZINC000014978490 220138387 /nfs/dbraw/zinc/13/83/87/220138387.db2.gz LWOGPOUTFLJWGK-IBGZPJMESA-N 2 1 352.444 4.403 10 0 FIAEMP FC(F)(F)c1ccc(C[NH+]2CC[C@@]3(C2)CCC[N@@H+](CC2CC2)C3)cc1 ZINC000014978490 220138390 /nfs/dbraw/zinc/13/83/90/220138390.db2.gz LWOGPOUTFLJWGK-IBGZPJMESA-N 2 1 352.444 4.403 10 0 FIAEMP CO[C@@](C)(C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1)c1ccccc1 ZINC000390856527 568354620 /nfs/dbraw/zinc/35/46/20/568354620.db2.gz KUDADVQDLHAFNJ-NHYNNZIHSA-N 2 1 364.533 4.333 10 0 FIAEMP CCCC[NH+](CCCC)CCC[NH2+]Cc1ccc(OCC)c(OC)c1 ZINC000013733681 220090510 /nfs/dbraw/zinc/09/05/10/220090510.db2.gz KYMZMNAAFXDUGJ-UHFFFAOYSA-N 2 1 350.547 4.476 10 0 FIAEMP Clc1ncc(C[N@H+](Cc2ccsc2)[C@H]2CC23CC[NH2+]CC3)s1 ZINC000328606292 571323933 /nfs/dbraw/zinc/32/39/33/571323933.db2.gz QZFBVUHUQUTXFG-AWEZNQCLSA-N 2 1 353.944 4.002 10 0 FIAEMP Clc1ncc(C[N@@H+](Cc2ccsc2)[C@H]2CC23CC[NH2+]CC3)s1 ZINC000328606292 571323934 /nfs/dbraw/zinc/32/39/34/571323934.db2.gz QZFBVUHUQUTXFG-AWEZNQCLSA-N 2 1 353.944 4.002 10 0 FIAEMP C[C@H](c1ncc(-c2ccccc2)o1)[NH+]1CCC(Cc2[nH+]ccn2C)CC1 ZINC000152277762 1084720440 /nfs/dbraw/zinc/72/04/40/1084720440.db2.gz PUYVZEGCGUOWNB-MRXNPFEDSA-N 2 1 350.466 4.091 10 0 FIAEMP c1cc([C@H]2CCC[NH+]2CCCC[N@H+]2CCC[C@H]2c2ccncc2)ccn1 ZINC000154007477 1086274824 /nfs/dbraw/zinc/27/48/24/1086274824.db2.gz AUXQVNXNBYVUEN-SZPZYZBQSA-N 2 1 350.510 4.231 10 0 FIAEMP c1cc([C@H]2CCC[N@H+]2CCCC[NH+]2CCC[C@H]2c2ccncc2)ccn1 ZINC000154007477 1086274841 /nfs/dbraw/zinc/27/48/41/1086274841.db2.gz AUXQVNXNBYVUEN-SZPZYZBQSA-N 2 1 350.510 4.231 10 0 FIAEMP c1cc([C@H]2CCC[N@@H+]2CCCC[NH+]2CCC[C@H]2c2ccncc2)ccn1 ZINC000154007477 1086274857 /nfs/dbraw/zinc/27/48/57/1086274857.db2.gz AUXQVNXNBYVUEN-SZPZYZBQSA-N 2 1 350.510 4.231 10 0 FIAEMP