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(NCc1cncc(-c2ccsc2)c1)C1CCCC1 ZINC000217691248 189711579 /nfs/dbraw/zinc/71/15/79/189711579.db2.gz KVMITLKBZUDJNJ-UHFFFAOYSA-N 0 0 286.400 3.617 50 70 CHIARN Cc1cc2c(c(=O)o1)[C@@H](c1ccc(C(C)C)cc1)CC(=O)O2 ZINC000217958211 189712917 /nfs/dbraw/zinc/71/29/17/189712917.db2.gz IKWUJSOUMSSHBJ-CQSZACIVSA-N 0 0 298.338 3.513 50 70 biogenic CHIARN CSC1C[C@H]2CC[C@@H](C1)N2C(=O)Nc1cccs1 ZINC000217713326 567176286 /nfs/dbraw/zinc/17/62/86/567176286.db2.gz ZJMZIZPWAYICGA-ZACCUICWSA-N 0 0 282.434 3.638 50 70 CHIARN O=C(NC1(c2ccccc2)CC1)NC1(c2ccccc2)CC1 ZINC000216703849 570306468 /nfs/dbraw/zinc/30/64/68/570306468.db2.gz WKKWFHIIDRJSNC-UHFFFAOYSA-N 0 0 292.382 3.664 50 70 CHIARN Clc1ccccc1C[SiH2]Cc1ccccc1Cl ZINC000169817681 570343226 /nfs/dbraw/zinc/34/32/26/570343226.db2.gz YHPGPKASFJHGIC-UHFFFAOYSA-N 0 0 281.258 3.862 50 70 CHIARN Cc1noc(-c2ccsc2NC(=O)c2ccccc2C)n1 ZINC000217647877 189710988 /nfs/dbraw/zinc/71/09/88/189710988.db2.gz LOENVBOTOBXPJQ-UHFFFAOYSA-N 0 0 299.355 3.667 50 70 CHIARN Cc1cccc(C)c1OCCCOc1cc(C)c(C)nn1 ZINC000217170944 333119671 /nfs/dbraw/zinc/11/96/71/333119671.db2.gz CGDFUXWSAXSQIQ-UHFFFAOYSA-N 0 0 286.375 3.558 50 70 CHIARN O=C(Cc1cccs1)N1CCS[C@H]1c1ccsc1 ZINC000217635635 567173830 /nfs/dbraw/zinc/17/38/30/567173830.db2.gz CZPFIMAORVEZPR-ZDUSSCGKSA-N 0 0 295.454 3.626 50 70 CHIARN O=C(Cc1cccs1)N1CCS[C@@H]1c1ccsc1 ZINC000217635559 567174241 /nfs/dbraw/zinc/17/42/41/567174241.db2.gz CZPFIMAORVEZPR-CYBMUJFWSA-N 0 0 295.454 3.626 50 70 CHIARN O=C(Cc1cccs1)N1CCCC[C@H]1c1nccs1 ZINC000218289606 570308994 /nfs/dbraw/zinc/30/89/94/570308994.db2.gz ZSEBWTIAPAKYGK-LBPRGKRZSA-N 0 0 292.429 3.501 50 70 CHIARN Cc1sc(Cl)nc1C(=O)NC1CCCCCC1 ZINC000218201738 570308502 /nfs/dbraw/zinc/30/85/02/570308502.db2.gz QQYMRXUFJSLFAB-UHFFFAOYSA-N 0 0 272.801 3.558 50 70 CHIARN Cc1ccc(C)c(CC(=O)N[C@@H](c2cccnc2)C(C)C)c1 ZINC000218083803 570308522 /nfs/dbraw/zinc/30/85/22/570308522.db2.gz OQFOQOUKAHOLSD-LJQANCHMSA-N 0 0 296.414 3.754 50 70 CHIARN O=C(c1ccsc1)N1CCS[C@@H]1c1cccc(F)c1 ZINC000217633448 567173923 /nfs/dbraw/zinc/17/39/23/567173923.db2.gz WNVXLMOTDRAVTE-CQSZACIVSA-N 0 0 293.388 3.775 50 70 CHIARN CC(C)CCNc1nc(C(=O)N2CCCCCC2)cs1 ZINC000218197902 570308667 /nfs/dbraw/zinc/30/86/67/570308667.db2.gz RRIGJAMBYFOJQR-UHFFFAOYSA-N 0 0 295.452 3.617 50 70 CHIARN CCCC[C@@H](NC(=O)Cc1ccsc1)c1cccnc1 ZINC000218330584 570308956 /nfs/dbraw/zinc/30/89/56/570308956.db2.gz WBWZSNGIOCXNIA-OAHLLOKOSA-N 0 0 288.416 3.733 50 70 CHIARN O=C(/C=C/c1ccco1)N1CCS[C@@H]1c1ccsc1 ZINC000217635333 189710653 /nfs/dbraw/zinc/71/06/53/189710653.db2.gz SRTBEKPGABTFBN-RDFMZFSFSA-N 0 0 291.397 3.629 50 70 CHIARN CCCC[C@H](NC(=O)Cc1ccsc1)c1cccnc1 ZINC000218330672 570308889 /nfs/dbraw/zinc/30/88/89/570308889.db2.gz WBWZSNGIOCXNIA-HNNXBMFYSA-N 0 0 288.416 3.733 50 70 CHIARN CC(C)(C)c1nsc(Oc2ccc3c[nH]nc3c2)n1 ZINC000159835581 260929648 /nfs/dbraw/zinc/92/96/48/260929648.db2.gz TXETUNMJELZODB-UHFFFAOYSA-N 0 0 274.349 3.504 50 70 CHIARN CCSCCC(=O)NCc1ccc(-c2ccccc2)o1 ZINC000218256003 570308910 /nfs/dbraw/zinc/30/89/10/570308910.db2.gz OYJZDVKYGLKMNG-UHFFFAOYSA-N 0 0 289.400 3.706 50 70 CHIARN c1ccc(C[SiH](Cc2ccccc2)c2ccccc2)cc1 ZINC000169818250 570343205 /nfs/dbraw/zinc/34/32/05/570343205.db2.gz BCYMDAQCCHCCKW-UHFFFAOYSA-N 0 0 288.466 3.685 50 70 CHIARN Cc1ccc(C)c(OCCn2nc(C3CC3)nc2C2CC2)c1 ZINC000161430118 329933681 /nfs/dbraw/zinc/93/36/81/329933681.db2.gz ZEWPCHFHOCXNPW-UHFFFAOYSA-N 0 0 297.402 3.729 50 70 CHIARN CC(=O)c1c(F)cccc1N1CC=C(C(F)(F)F)CC1 ZINC000160252325 136392985 /nfs/dbraw/zinc/39/29/85/136392985.db2.gz CTHBRUTVKKALQI-UHFFFAOYSA-N 0 0 287.256 3.727 50 70 CHIARN Cc1sc(Cl)nc1C(=O)NC1CCCCCCC1 ZINC000218238737 189713700 /nfs/dbraw/zinc/71/37/00/189713700.db2.gz HAMQFYRKAZTNFH-UHFFFAOYSA-N 0 0 286.828 3.948 50 70 CHIARN Cc1cc2c(c(=O)o1)[C@H](c1ccc(C(C)C)cc1)CC(=O)O2 ZINC000217958134 567180132 /nfs/dbraw/zinc/18/01/32/567180132.db2.gz IKWUJSOUMSSHBJ-AWEZNQCLSA-N 0 0 298.338 3.513 50 70 biogenic CHIARN Cc1ccc(NC(=O)Nc2ccn3nccc3c2)cc1C ZINC000217959225 189713198 /nfs/dbraw/zinc/71/31/98/189713198.db2.gz WIHSEFXOQRKAJS-UHFFFAOYSA-N 0 0 280.331 3.595 50 70 CHIARN CSC1C[C@H]2CC[C@@H](C1)N2C(=O)/C=C/c1cccs1 ZINC000217588876 567172449 /nfs/dbraw/zinc/17/24/49/567172449.db2.gz UFFSJPWJXCVTSU-FEXFUBHISA-N 0 0 293.457 3.646 50 70 CHIARN CC(C)[C@H](NC(=O)C1CC1)c1nc2ccccc2n1C(C)C ZINC000218135227 517473264 /nfs/dbraw/zinc/47/32/64/517473264.db2.gz FHZNGJNAGNPFAC-INIZCTEOSA-N 0 0 299.418 3.841 50 70 CHIARN CC[Si](CC)(CC)[Si](C)([SiH](C)C)[SiH](C)C ZINC000169817764 570343187 /nfs/dbraw/zinc/34/31/87/570343187.db2.gz FAZVDRCNUTYXEX-UHFFFAOYSA-N 0 0 276.721 3.782 50 70 CHIARN O=C(c1ccsc1)N1CCS[C@H]1c1cccc(F)c1 ZINC000217633535 189710900 /nfs/dbraw/zinc/71/09/00/189710900.db2.gz WNVXLMOTDRAVTE-AWEZNQCLSA-N 0 0 293.388 3.775 50 70 CHIARN Cc1nnc(CSc2cc(Cl)ccc2Cl)n1C ZINC000160979750 570356975 /nfs/dbraw/zinc/35/69/75/570356975.db2.gz CQIFXKOLFLTRPL-UHFFFAOYSA-N 0 0 288.203 3.723 50 70 CHIARN O=C(NCC1(c2ccsc2)CCCC1)c1ccco1 ZINC000217479668 189710105 /nfs/dbraw/zinc/71/01/05/189710105.db2.gz QLMQQBAWSCQUFW-UHFFFAOYSA-N 0 0 275.373 3.583 50 70 CHIARN O=C(NCC1(c2ccsc2)CCCC1)c1ccccc1 ZINC000217479779 567169634 /nfs/dbraw/zinc/16/96/34/567169634.db2.gz GSEOENILRWRBAA-UHFFFAOYSA-N 0 0 285.412 3.990 50 70 CHIARN CC(C)(C)c1ccc(C(=O)Nc2ccn3nccc3c2)cc1 ZINC000217952848 567180154 /nfs/dbraw/zinc/18/01/54/567180154.db2.gz PJQLXQOJDZAUQI-UHFFFAOYSA-N 0 0 293.370 3.884 50 70 CHIARN Cc1ccc(C)c(CC(=O)N[C@H](c2cccnc2)C(C)C)c1 ZINC000218083896 256891641 /nfs/dbraw/zinc/89/16/41/256891641.db2.gz OQFOQOUKAHOLSD-IBGZPJMESA-N 0 0 296.414 3.754 50 70 CHIARN Cc1c2ccccc2[nH]c1CN(C)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000218037066 262345388 /nfs/dbraw/zinc/34/53/88/262345388.db2.gz BJVIHKNVWQKJKP-IJEWVQPXSA-N 0 0 294.398 3.647 50 70 CHIARN CSC1C[C@H]2CC[C@@H](C1)N2C(=O)Nc1ccc(F)cc1 ZINC000217711388 567175651 /nfs/dbraw/zinc/17/56/51/567175651.db2.gz PBUCLRXKRRMPCW-PBWFPOADSA-N 0 0 294.395 3.716 50 70 CHIARN O=C(Cc1cccs1)N1CCCC[C@@H]1c1nccs1 ZINC000218289547 189714199 /nfs/dbraw/zinc/71/41/99/189714199.db2.gz ZSEBWTIAPAKYGK-GFCCVEGCSA-N 0 0 292.429 3.501 50 70 CHIARN Cc1cc(-c2nnc(C)c3ccccc32)ccc1O ZINC000217088309 570307522 /nfs/dbraw/zinc/30/75/22/570307522.db2.gz XPIUVUOOBAOIRK-UHFFFAOYSA-N 0 0 250.301 3.619 50 70 CHIARN O=C(/C=C/c1ccco1)N1CCS[C@H]1c1ccsc1 ZINC000217635424 189711117 /nfs/dbraw/zinc/71/11/17/189711117.db2.gz SRTBEKPGABTFBN-XGACYXMMSA-N 0 0 291.397 3.629 50 70 CHIARN O=C(NCC1(c2ccsc2)CCCC1)c1ccoc1 ZINC000217483064 189709999 /nfs/dbraw/zinc/70/99/99/189709999.db2.gz NIPRYUSNTZDVKR-UHFFFAOYSA-N 0 0 275.373 3.583 50 70 CHIARN CC(C)NC(=O)c1sc(Cl)nc1-c1ccccc1 ZINC000218532419 567948018 /nfs/dbraw/zinc/94/80/18/567948018.db2.gz MEPBPERRMZNAMO-UHFFFAOYSA-N 0 0 280.780 3.602 50 70 CHIARN COc1ccccc1-c1ccc(-c2ccc(O)c(C)c2)nn1 ZINC000217610097 567947969 /nfs/dbraw/zinc/94/79/69/567947969.db2.gz YSCSTXJDVXCMRL-UHFFFAOYSA-N 0 0 292.338 3.833 50 70 CHIARN