smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc(-c2nc(C)[nH]c2-c2ccc3ncsc3c2)n1 ZINC000095559362 185379865 /nfs/dbraw/zinc/37/98/65/185379865.db2.gz OJMAUYGFNZHUQI-UHFFFAOYSA-N 0 1 312.423 4.427 1 0 DIAFMN Cc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1 ZINC000040380039 183058291 /nfs/dbraw/zinc/05/82/91/183058291.db2.gz QVCCDDRAHNCHNO-UHFFFAOYSA-N 0 1 318.785 4.245 1 0 DIAFMN Nc1nc(-c2ccc(Cl)cc2)c(-c2cc(F)cc(F)c2)[nH]1 ZINC000066112249 184390470 /nfs/dbraw/zinc/39/04/70/184390470.db2.gz JVXQQSHNIIPJOK-UHFFFAOYSA-N 0 1 305.715 4.258 1 0 DIAFMN Nc1nc(-c2cc(F)cc(F)c2)c(-c2ccc(Cl)cc2)[nH]1 ZINC000066112249 184390471 /nfs/dbraw/zinc/39/04/71/184390471.db2.gz JVXQQSHNIIPJOK-UHFFFAOYSA-N 0 1 305.715 4.258 1 0 DIAFMN C[C@@H]1C[C@H](C)C[N@H+](Cc2coc(-c3ccccc3Cl)n2)C1 ZINC000072186507 191073455 /nfs/dbraw/zinc/07/34/55/191073455.db2.gz AFVOKBUVGYWYNK-BETUJISGSA-N 0 1 304.821 4.473 1 0 DIAFMN Cc1noc(C)c1-c1nc2ccccc2c(Nc2ccncc2)n1 ZINC000004258487 181089555 /nfs/dbraw/zinc/08/95/55/181089555.db2.gz LFMPKDUDFHIAFQ-UHFFFAOYSA-N 0 1 317.352 4.040 1 0 DIAFMN CC(C)=CC[N@H+]1[C@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@H]1C ZINC000004632499 181130879 /nfs/dbraw/zinc/13/08/79/181130879.db2.gz YTUOQDQWCBEQIZ-CHWSQXEVSA-N 0 1 301.459 4.430 1 0 DIAFMN CC(C)=CCN1[C@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@H]1C ZINC000004632499 181130882 /nfs/dbraw/zinc/13/08/82/181130882.db2.gz YTUOQDQWCBEQIZ-CHWSQXEVSA-N 0 1 301.459 4.430 1 0 DIAFMN COc1cc2c(c(OC)c1)CN(Cc1ccccc1)C(C)(C)C2 ZINC000038690848 183006202 /nfs/dbraw/zinc/00/62/02/183006202.db2.gz QOXMWGCWWYHZNW-UHFFFAOYSA-N 0 1 311.425 4.041 1 0 DIAFMN CCCCc1nc(C2=NO[C@H](c3ccccc3)C2)c(Cl)[nH]1 ZINC000027198064 581095030 /nfs/dbraw/zinc/09/50/30/581095030.db2.gz PKJSZYQWVDQOCA-ZDUSSCGKSA-N 0 1 303.793 4.271 1 0 DIAFMN CNc1cc2c(cc1F)nc(Oc1ccccc1C)c1cncn12 ZINC000073163411 191286881 /nfs/dbraw/zinc/28/68/81/191286881.db2.gz NRXDTXPNUZKPNI-UHFFFAOYSA-N 0 1 322.343 4.164 1 0 DIAFMN CNc1ccc2nc(Nc3cc(F)ccc3C)c3cncn3c2c1 ZINC000073163407 191287464 /nfs/dbraw/zinc/28/74/64/191287464.db2.gz LRHOWQSLEKDTCW-UHFFFAOYSA-N 0 1 321.359 4.115 1 0 DIAFMN CCCCCN1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1 ZINC000042919963 183318613 /nfs/dbraw/zinc/31/86/13/183318613.db2.gz DTQNPORUQDMPPM-UHFFFAOYSA-N 0 1 303.494 4.139 1 0 DIAFMN Cc1cccc(-c2nc3ccsc3c(Nc3ccncc3)n2)n1 ZINC000043009267 183327122 /nfs/dbraw/zinc/32/71/22/183327122.db2.gz WNARUZYWHVAKOP-UHFFFAOYSA-N 0 1 319.393 4.200 1 0 DIAFMN C(=Cc1ccccc1)c1nc2c(ncnc2Nc2ccccc2)[nH]1 ZINC000058502025 184121209 /nfs/dbraw/zinc/12/12/09/184121209.db2.gz KNVRQQQPKZMUQP-VAWYXSNFSA-N 0 1 313.364 4.267 1 0 DIAFMN CCN(CC)Cc1csc(N)c1C(=O)c1ccc(Cl)cc1 ZINC000096913288 185391171 /nfs/dbraw/zinc/39/11/71/185391171.db2.gz UNSPGVCEKKGPMB-UHFFFAOYSA-N 0 1 322.861 4.057 1 0 DIAFMN O=C(Nc1ccccc1Cl)[C@@H]1CCCN1C1CCCCC1 ZINC000096927496 185391903 /nfs/dbraw/zinc/39/19/03/185391903.db2.gz QEBPBJVUTHULEZ-INIZCTEOSA-N 0 1 306.837 4.076 1 0 DIAFMN CC(C)(C)N1CC(N2c3ccccc3COc3ccccc32)C1 ZINC000169333222 197742688 /nfs/dbraw/zinc/74/26/88/197742688.db2.gz FBHRIRFZSPAFAF-UHFFFAOYSA-N 0 1 308.425 4.200 1 0 DIAFMN CCc1[nH]c2c(cc(C)cc2CNc2nc(C)cc(NC)n2)c1C ZINC000071753179 191023865 /nfs/dbraw/zinc/02/38/65/191023865.db2.gz BEGDNMBWSOZLQX-UHFFFAOYSA-N 0 1 323.444 4.099 1 0 DIAFMN Nc1nc(-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1 ZINC000066112245 184390360 /nfs/dbraw/zinc/39/03/60/184390360.db2.gz QUGDTCCQIDTVFG-UHFFFAOYSA-N 0 1 303.287 4.345 1 0 DIAFMN Nc1nccc2ccc(NCc3cccc(C(F)(F)F)c3)cc12 ZINC000066167009 184394585 /nfs/dbraw/zinc/39/45/85/184394585.db2.gz PBQQPLJSMYFQLA-UHFFFAOYSA-N 0 1 317.314 4.448 1 0 DIAFMN CCOc1ccccc1-c1nc(CN2CCCC[C@@H]2C)co1 ZINC000072180417 191072719 /nfs/dbraw/zinc/07/27/19/191072719.db2.gz JRTCXMYERZNBFK-AWEZNQCLSA-N 0 1 300.402 4.115 1 0 DIAFMN CCOc1ccc(C=C2C(=O)NC(=O)N2Cc2ccccc2)cc1 ZINC000040424494 183065066 /nfs/dbraw/zinc/06/50/66/183065066.db2.gz FCWWXAGQMABXRA-SFQUDFHCSA-N 0 1 322.364 4.019 1 0 DIAFMN O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2cccc(O)c12 ZINC000040504551 183084742 /nfs/dbraw/zinc/08/47/42/183084742.db2.gz AFIWMCCXSCZCMP-UHFFFAOYSA-N 0 1 307.132 4.472 1 0 DIAFMN CC(C)CCc1cc(N(C)CC(C)C)nc(N(C)CC(C)C)n1 ZINC000040835711 183140499 /nfs/dbraw/zinc/14/04/99/183140499.db2.gz OAQJUBMNHCURMR-UHFFFAOYSA-N 0 1 320.525 4.250 1 0 DIAFMN O=C(c1cc(-c2ccc(Cl)cc2Cl)[nH]n1)N1CCCCC1 ZINC000064235577 184293113 /nfs/dbraw/zinc/29/31/13/184293113.db2.gz XAQTYTCPSRBUEJ-UHFFFAOYSA-N 0 1 324.211 4.010 1 0 DIAFMN Cc1nc2c([nH]1)C=CC(=O)O[C@H](C)CCCCCCCCC2 ZINC000072175358 191070840 /nfs/dbraw/zinc/07/08/40/191070840.db2.gz JKRWNYNYPTVETN-XTZCOPOCSA-N 0 1 304.434 4.340 1 0 DIAFMN CC(C)=CCN1[C@@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@@H]1C ZINC000003791073 181046548 /nfs/dbraw/zinc/04/65/48/181046548.db2.gz YTUOQDQWCBEQIZ-STQMWFEESA-N 0 1 301.459 4.430 1 0 DIAFMN Cc1csc(-c2nc3ccccc3c(Nc3ccncc3)n2)n1 ZINC000038606081 183004908 /nfs/dbraw/zinc/00/49/08/183004908.db2.gz NBMFKJACAZPWPF-UHFFFAOYSA-N 0 1 319.393 4.200 1 0 DIAFMN Oc1cccc(C=Cc2nc3ccc(Br)cc3[nH]2)c1 ZINC000045288685 183495279 /nfs/dbraw/zinc/49/52/79/183495279.db2.gz SENYHNASSPOPLF-QPJJXVBHSA-N 0 1 315.170 4.201 1 0 DIAFMN Cc1cc(NC(=O)Nc2ccc3nc[nH]c3c2)c2ccccc2n1 ZINC000066123857 184391534 /nfs/dbraw/zinc/39/15/34/184391534.db2.gz IDPQYRYADGNCOV-UHFFFAOYSA-N 0 1 317.352 4.064 1 0 DIAFMN O=C(c1ccc(F)cc1)[C@H](Cc1ccccc1)N1CCCCC1 ZINC000003384441 181014109 /nfs/dbraw/zinc/01/41/09/181014109.db2.gz CNVYIWOLMJXYLZ-IBGZPJMESA-N 0 1 311.400 4.106 3 0 DIAFMN CC(C)(C)c1cc(-c2nc(=S)o[nH]2)cc(C(C)(C)C)c1O ZINC000013727669 581094996 /nfs/dbraw/zinc/09/49/96/581094996.db2.gz SAQAIDZOALKIMJ-UHFFFAOYSA-N 0 1 306.431 4.326 1 0 DIAFMN O=C(Nc1ccccc1Cl)[C@H]1CCCN1C1CCCCC1 ZINC000096927497 185392134 /nfs/dbraw/zinc/39/21/34/185392134.db2.gz QEBPBJVUTHULEZ-MRXNPFEDSA-N 0 1 306.837 4.076 1 0 DIAFMN Clc1ccc(Nc2nc3[nH]cnc3c(Cl)n2)cc1Cl ZINC000005542650 181255261 /nfs/dbraw/zinc/25/52/61/181255261.db2.gz FSUMTLVROIWCNP-UHFFFAOYSA-N 0 1 314.563 4.057 1 0 DIAFMN Fc1cccc(F)c1[C@@H]1SCC2=Nc3ccccc3CN21 ZINC000006003067 181304796 /nfs/dbraw/zinc/30/47/96/181304796.db2.gz IGIRSLLURDRTQA-INIZCTEOSA-N 0 1 302.349 4.256 1 0 DIAFMN COc1cc(-c2nc(SC)[nH]c2-c2ccc(F)cc2)ccn1 ZINC000026963634 182459872 /nfs/dbraw/zinc/45/98/72/182459872.db2.gz GCDPHNDMHYQIDA-UHFFFAOYSA-N 0 1 315.373 4.008 1 0 DIAFMN CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)O[C@@H]1O ZINC000014486493 560221810 /nfs/dbraw/zinc/22/18/10/560221810.db2.gz FBJNLOLZMDHDFO-HBXLWWENSA-N 0 1 318.457 4.367 1 0 biogenic,in-vitro DIAFMN OC1(c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CCCC1 ZINC000008536512 581098972 /nfs/dbraw/zinc/09/89/72/581098972.db2.gz BKQHJFYRNBZOMG-UHFFFAOYSA-N 0 1 323.371 4.039 1 0 DIAFMN CC[C@@H]1CN1[P@](=O)(Oc1ccc(Cl)cc1)N1C[C@@H]1CC ZINC000004802633 181153147 /nfs/dbraw/zinc/15/31/47/181153147.db2.gz NFZXLYSASXHKHZ-QCKXYDGDSA-N 0 1 314.753 4.015 1 0 DIAFMN Cc1cccc(Cl)c1Nc1nc2c(N)cccc2n2cncc12 ZINC000026573123 182445990 /nfs/dbraw/zinc/44/59/90/182445990.db2.gz MJYBGJVBUCRHNL-UHFFFAOYSA-N 0 1 323.787 4.170 1 0 DIAFMN CC(C)CCc1cc(N(C)CC(C)C)nc(NCC(C)C)n1 ZINC000040834460 183140074 /nfs/dbraw/zinc/14/00/74/183140074.db2.gz GDNMTXLRNQLNLT-UHFFFAOYSA-N 0 1 306.498 4.225 1 0 DIAFMN COc1cc(C=Cc2cc(-c3ccccc3)[nH]n2)cc(OC)c1 ZINC000096915980 185391498 /nfs/dbraw/zinc/39/14/98/185391498.db2.gz PQNADLUNWQJFSI-CMDGGOBGSA-N 0 1 306.365 4.264 1 0 DIAFMN Cc1[nH+]c(-c2ccccc2C)n2c1c(C)nc1c([O-])cc(F)cc12 ZINC000073169347 191287558 /nfs/dbraw/zinc/28/75/58/191287558.db2.gz CUCTWVMJSNSTKF-UHFFFAOYSA-N 0 1 321.355 4.319 1 0 DIAFMN Nc1c2ccccc2nc2c1CCC/C2=C/c1ccc(O)cc1 ZINC000059696274 184140218 /nfs/dbraw/zinc/14/02/18/184140218.db2.gz RYEQFXNUHXPMJC-OWBHPGMISA-N 0 1 302.377 4.400 1 0 DIAFMN CC(=O)c1ccc(Nc2nc([C@H](N)c3ccccc3)cs2)cc1 ZINC000061907909 184194546 /nfs/dbraw/zinc/19/45/46/184194546.db2.gz IUCCPLUHXUUDRN-QGZVFWFLSA-N 0 1 323.421 4.137 3 0 DIAFMN O=C(c1ccc(F)cc1)[C@@H](Cc1ccccc1)N1CCCCC1 ZINC000003384446 181013934 /nfs/dbraw/zinc/01/39/34/181013934.db2.gz CNVYIWOLMJXYLZ-LJQANCHMSA-N 0 1 311.400 4.106 3 0 DIAFMN CCCCc1ccc(Nc2nc3[nH]cnc3c(Cl)n2)cc1 ZINC000005542655 181255376 /nfs/dbraw/zinc/25/53/76/181255376.db2.gz UKXZJACHRNBQRO-UHFFFAOYSA-N 0 1 301.781 4.093 1 0 DIAFMN Cc1ccc2c(O)c(C(=O)Nc3ccc(Cl)cc3)ccc2n1 ZINC000040395216 183061092 /nfs/dbraw/zinc/06/10/92/183061092.db2.gz ORBNGRRXBIHWPC-UHFFFAOYSA-N 0 1 312.756 4.155 1 0 DIAFMN CC(C)CCc1cc(NCC(C)C)nc(N(C)CC(C)C)n1 ZINC000040835763 183140260 /nfs/dbraw/zinc/14/02/60/183140260.db2.gz NSKAIYJKIKEZIG-UHFFFAOYSA-N 0 1 306.498 4.225 1 0 DIAFMN CC1=CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CCC1=CC(=O)O[C@@H]1O ZINC000095099574 560062310 /nfs/dbraw/zinc/06/23/10/560062310.db2.gz LVSCWEDTMWAASP-MGFONVBGSA-N 0 1 318.457 4.367 1 0 biogenic,in-vitro DIAFMN CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@H]1O ZINC000003812685 181046569 /nfs/dbraw/zinc/04/65/69/181046569.db2.gz LVSCWEDTMWAASP-FVUMXFQUSA-N 0 1 318.457 4.367 1 0 DIAFMN CN(C)Cc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000040845226 183141058 /nfs/dbraw/zinc/14/10/58/183141058.db2.gz RYTIZBPXUHTIDS-UHFFFAOYSA-N 0 1 308.208 4.286 1 0 DIAFMN COc1ccc(Oc2ccc(SC)cc2)c(CN(C)C)c1 ZINC000040950996 183150640 /nfs/dbraw/zinc/15/06/40/183150640.db2.gz WOCZQLIXSZXEQA-UHFFFAOYSA-N 0 1 303.427 4.271 1 0 DIAFMN Oc1ccc2[nH]c3c(c2c1)CN(CCCCc1ccccc1)CC3 ZINC000058575349 184122527 /nfs/dbraw/zinc/12/25/27/184122527.db2.gz TYXFIOJWAGUFSC-UHFFFAOYSA-N 0 1 320.436 4.255 1 0 DIAFMN Fc1cccc(F)c1[C@H]1SCC2=Nc3ccccc3CN21 ZINC000001862352 180900286 /nfs/dbraw/zinc/90/02/86/180900286.db2.gz IGIRSLLURDRTQA-MRXNPFEDSA-N 0 1 302.349 4.256 1 0 DIAFMN CCCCc1nc(C2=NO[C@@H](c3ccccc3)C2)c(Cl)[nH]1 ZINC000027198057 581095038 /nfs/dbraw/zinc/09/50/38/581095038.db2.gz PKJSZYQWVDQOCA-CYBMUJFWSA-N 0 1 303.793 4.271 1 0 DIAFMN CC(C)[C@](O)(c1cnc[nH]1)c1cccc(-c2ccc(F)cc2)c1 ZINC000000009012 180669229 /nfs/dbraw/zinc/66/92/29/180669229.db2.gz LOFFEKCUNLMSQZ-LJQANCHMSA-N 0 1 310.372 4.108 1 0 DIAFMN CNc1cc2c(cc1F)nc(Nc1ccccc1C)c1cncn12 ZINC000073163409 191286715 /nfs/dbraw/zinc/28/67/15/191286715.db2.gz IBPATAZNVCJILR-UHFFFAOYSA-N 0 1 321.359 4.115 1 0 DIAFMN CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@@H]1O ZINC000009132771 560211039 /nfs/dbraw/zinc/21/10/39/560211039.db2.gz LVSCWEDTMWAASP-KXAOQFNBSA-N 0 1 318.457 4.367 1 0 biogenic,in-vitro DIAFMN Oc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccccc2)cc1 ZINC000028565011 581101580 /nfs/dbraw/zinc/10/15/80/581101580.db2.gz SUWCEHWCBVMVIJ-UHFFFAOYSA-N 0 1 304.271 4.468 1 0 DIAFMN