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(CCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2)N[O-] ZINC000066156507 184393845 /nfs/dbraw/zinc/39/38/45/184393845.db2.gz BKBWVGYLVWDHMZ-UHFFFAOYSA-N -1 3 322.449 2.917 1 30 DFEFHM COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/[O-] ZINC000101998504 193855347 /nfs/dbraw/zinc/85/53/47/193855347.db2.gz OJOOXZOCADBPJY-NVVUQHMZSA-N -1 3 307.309 2.662 1 30 DFEFHM Cn1cc(-c2ccc3c(c2)CC/C3=N\[O-])c(-c2cc[nH]c(=O)c2)n1 ZINC000040976817 183153868 /nfs/dbraw/zinc/15/38/68/183153868.db2.gz VPUIGWUVOAHTDT-LTGZKZEYSA-N -1 3 320.352 2.567 1 30 DFEFHM Cc1nn2c(nc(C)c(CCC(=O)N[O-])c2C)c1-c1ccccc1 ZINC000020282654 182203543 /nfs/dbraw/zinc/20/35/43/182203543.db2.gz JBFKPVBUSBYBOV-UHFFFAOYSA-N -1 3 324.384 2.760 2 30 DFEFHM CCCCCCCOc1ccc(C2=N[C@@H](C(=O)N[O-])CO2)cc1 ZINC000043845670 183388094 /nfs/dbraw/zinc/38/80/94/183388094.db2.gz VPVGYEBGDGZLSV-OAHLLOKOSA-N -1 3 320.389 2.687 1 30 DFEFHM O=C1Nc2cc([O-])c(O)cc2C1=NNc1ccc(Cl)cc1 ZINC000066065953 184386444 /nfs/dbraw/zinc/38/64/44/184386444.db2.gz ONNIFWGMUAKRCG-UHFFFAOYSA-N -1 3 303.705 2.520 1 30 DFEFHM Cn1cc(-c2ccc3c(c2)CC/C3=N\[O-])c(-c2ccncn2)n1 ZINC000040429142 183065914 /nfs/dbraw/zinc/06/59/14/183065914.db2.gz YMOGVUCSZFMKPA-RCCKNPSSSA-N -1 3 305.341 2.669 1 30 DFEFHM CCCCCN1c2ccccc2S[C@H](CC(=O)N[O-])C1=O ZINC000029247155 581092694 /nfs/dbraw/zinc/09/26/94/581092694.db2.gz KAIDYYICWYKFTM-CYBMUJFWSA-N -1 3 308.403 2.580 1 30 DFEFHM COc1cc(Cl)ccc1Oc1nc[n-]c(=O)c1C=CC(C)=O ZINC000072175381 191070571 /nfs/dbraw/zinc/07/05/71/191070571.db2.gz SUFZSMMSKJLENN-HWKANZROSA-N -1 3 320.732 2.826 1 30 DFEFHM N#CC(=C([O-])c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1 ZINC000005615268 181264222 /nfs/dbraw/zinc/26/42/22/181264222.db2.gz KZKUPVQCTSCTJZ-GFCCVEGCSA-N -1 3 306.281 2.961 2 30 DFEFHM Cc1nn(C(C)(C)C)c2nc(C)c(CCC(=O)N[O-])c(C)c12 ZINC000020437158 182217091 /nfs/dbraw/zinc/21/70/91/182217091.db2.gz MGRKTPOEMHEPGD-UHFFFAOYSA-N -1 3 304.394 2.550 2 30 DFEFHM C[C@@H]1c2ccccc2C[C@H]1C(=O)NCCCCCCC(=O)N[O-] ZINC000013490048 581099069 /nfs/dbraw/zinc/09/90/69/581099069.db2.gz YQUQVMVGXIACFA-CZUORRHYSA-N -1 3 318.417 2.535 1 30 DFEFHM O=C(/C=C/c1ccco1)c1cccc([O-])c1CN1CCOCC1 ZINC000040916343 183147974 /nfs/dbraw/zinc/14/79/74/183147974.db2.gz CARHPHPFQOCKPN-VOTSOKGWSA-N -1 3 313.353 2.714 1 30 DFEFHM O=C1Nc2cc([O-])c(O)cc2C1=NNc1ccccc1Cl ZINC000066112541 184390748 /nfs/dbraw/zinc/39/07/48/184390748.db2.gz LYLBKCPOFMFUOO-UHFFFAOYSA-N -1 3 303.705 2.520 1 30 DFEFHM [O-]/N=C(/c1cccnc1Oc1ccc(F)cc1)N1CCC=N1 ZINC000072180639 191071883 /nfs/dbraw/zinc/07/18/83/191071883.db2.gz JRBASMLBPNXTRK-RGEXLXHISA-N -1 3 300.293 2.840 1 30 DFEFHM COC(=O)c1cc(/N=C/c2cc(OC)ccc2OC)ccc1[O-] ZINC000013732176 181885800 /nfs/dbraw/zinc/88/58/00/181885800.db2.gz NXHOBVAJCSTTHA-VCHYOVAHSA-N -1 3 315.325 2.947 1 30 DFEFHM Cc1c2ccccc2oc1C(=O)NCCCCCCC(=O)N[O-] ZINC000013490044 581092559 /nfs/dbraw/zinc/09/25/59/581092559.db2.gz FNCKPAXJLONZLH-UHFFFAOYSA-N -1 3 318.373 2.927 1 30 DFEFHM CCn1cc(C(=O)N(C)[O-])c(=O)c2ccc(-c3ccncc3)cc21 ZINC000005848268 181289354 /nfs/dbraw/zinc/28/93/54/181289354.db2.gz FNFSVALNIIFHCV-UHFFFAOYSA-N -1 3 323.352 2.545 1 30 DFEFHM C=CCc1cc(Cc2cnc(N)nc2N)c2ccc(C)nc2c1[O-] ZINC000039316007 183016210 /nfs/dbraw/zinc/01/62/10/183016210.db2.gz MGYLMKXDTPPASG-UHFFFAOYSA-N -1 3 321.384 2.523 1 30 DFEFHM C[NH+](C)CCCCCCCCCCC(=O)N([O-])CCC(=O)[O-] ZINC000058568900 184122728 /nfs/dbraw/zinc/12/27/28/184122728.db2.gz JMAMBDAGWDEOFX-UHFFFAOYSA-N -1 3 316.442 2.751 1 30 DFEFHM CC(C)N1c2ccccc2C(=N[N-]c2ccc(Cl)nn2)C1=O ZINC000102238867 256571663 /nfs/dbraw/zinc/57/16/63/256571663.db2.gz LEOHFQBTJGZPKG-ZHZULCJRSA-N -1 3 315.764 2.701 3 30 DFEFHM CCCCCN1c2ccccc2S[C@@H](CC(=O)N[O-])C1=O ZINC000029247162 581092656 /nfs/dbraw/zinc/09/26/56/581092656.db2.gz KAIDYYICWYKFTM-ZDUSSCGKSA-N -1 3 308.403 2.580 1 30 DFEFHM Cn1cc(-c2ccc3c(c2)CC/C3=N\[O-])c(-c2ccnc(N)c2)n1 ZINC000040425242 183065222 /nfs/dbraw/zinc/06/52/22/183065222.db2.gz PGWKGYOSINQMSU-CJLVFECKSA-N -1 3 319.368 2.856 1 30 DFEFHM C[C@H]1c2ccccc2C[C@@H]1C(=O)NCCCCCCC(=O)N[O-] ZINC000013490045 581099142 /nfs/dbraw/zinc/09/91/42/581099142.db2.gz YQUQVMVGXIACFA-BBRMVZONSA-N -1 3 318.417 2.535 1 30 DFEFHM N#Cc1cnc(NC(=O)Nc2cc3ccccc3cc2[O-])cn1 ZINC000043079588 183335223 /nfs/dbraw/zinc/33/52/23/183335223.db2.gz KKDYFGZVHAXJRG-UHFFFAOYSA-N -1 3 305.297 2.851 1 30 DFEFHM CC(C)C[C@H](C(=O)N[O-])C(=O)NCc1cccc2ccccc21 ZINC000035269431 182766172 /nfs/dbraw/zinc/76/61/72/182766172.db2.gz LKSDCWKLCIXACF-INIZCTEOSA-N -1 3 314.385 2.624 1 30 DFEFHM O=C1OC(=Cc2ccc([O-])cc2)C(=O)C(c2ccc(O)cc2)C1=O ZINC000015263892 571738576 /nfs/dbraw/zinc/73/85/76/571738576.db2.gz PZEIKFYZAURRNF-NTEUORMPSA-N -1 3 324.288 2.534 1 30 endogenous,in-man DFEFHM N#Cc1ccc(C=C([O-])c2nn3c(c2Cl)CCCC3)nc1 ZINC000096911177 185390931 /nfs/dbraw/zinc/39/09/31/185390931.db2.gz ZSXQLCPBAMUAJS-UHFFFAOYSA-N -1 3 300.749 2.565 1 30 DFEFHM CN([O-])C(=O)c1cc2ccn(Cc3ccc(F)cc3F)c2cn1 ZINC000003818595 181046948 /nfs/dbraw/zinc/04/69/48/181046948.db2.gz QODSNKCCORKMJS-UHFFFAOYSA-N -1 3 317.295 2.824 1 30 DFEFHM O=C1c2c(c(Br)ccc2Br)C/C1=N\[O-] ZINC000006019939 181306118 /nfs/dbraw/zinc/30/61/18/181306118.db2.gz AIRYXJLKJITIFI-KPKJPENVSA-N -1 3 318.952 2.781 1 30 DFEFHM N#Cc1c(NN)[n-]c(=S)nc1-c1ccc(Br)cc1 ZINC000096932763 185392594 /nfs/dbraw/zinc/39/25/94/185392594.db2.gz UDJHTSWQQZHVIB-UHFFFAOYSA-N -1 3 322.191 2.726 1 30 DFEFHM CC(C)C[C@H](NC(=O)Nc1cccc2ccccc21)C(=O)N[O-] ZINC000095558610 185379856 /nfs/dbraw/zinc/37/98/56/185379856.db2.gz ZBHMNPFLXLENRH-HNNXBMFYSA-N -1 3 315.373 2.881 1 30 DFEFHM CCOC(=O)c1c(C)[n-]nc1N=NC(C)c1ccc(OC)cc1 ZINC000040873832 183145542 /nfs/dbraw/zinc/14/55/42/183145542.db2.gz AMHQSNASTVJRME-LICLKQGHSA-N -1 3 316.361 2.740 1 30 DFEFHM CC(C)(C)c1ccc(CN2CC=C(CCC(=O)N[O-])C2=O)cc1 ZINC000095571697 185380478 /nfs/dbraw/zinc/38/04/78/185380478.db2.gz SUDCYFIXSQTCJQ-UHFFFAOYSA-N -1 3 316.401 2.538 1 30 DFEFHM N/C(=N\[O-])c1cccnc1Oc1c(F)c(F)cc(F)c1F ZINC000072101766 191036960 /nfs/dbraw/zinc/03/69/60/191036960.db2.gz MALJVDKXYRFKAA-UHFFFAOYSA-N -1 3 301.199 2.525 1 30 DFEFHM CC#Cc1c([O-])c2c(c(O)c1C#CC)C(=O)c1ccccc1C2=O ZINC000005601279 181262412 /nfs/dbraw/zinc/26/24/12/181262412.db2.gz ULSVJTHNGLZKJK-UHFFFAOYSA-N -1 3 316.312 2.616 1 30 DFEFHM O=C1Nc2cc([O-])c(O)cc2C1=NNc1cccc(Cl)c1 ZINC000066102958 184389593 /nfs/dbraw/zinc/38/95/93/184389593.db2.gz ZXNJNRRGHGGHJH-UHFFFAOYSA-N -1 3 303.705 2.520 1 30 DFEFHM COc1cc2c(cc1[O-])C(=O)C(=O)C1[C@@](C)(CO)CCC[C@]21C ZINC000085968515 560066093 /nfs/dbraw/zinc/06/60/93/560066093.db2.gz KJOVGUXTTUZJSJ-QZTJIDSGSA-N -1 3 318.369 2.849 1 30 biogenic,in-vitro DFEFHM C[C@@H]1c2ccccc2C[C@@H]1C(=O)NCCCCCCC(=O)N[O-] ZINC000013490046 581099078 /nfs/dbraw/zinc/09/90/78/581099078.db2.gz YQUQVMVGXIACFA-CJNGLKHVSA-N -1 3 318.417 2.535 1 30 DFEFHM C/C(=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1)CCC(=O)N[O-] ZINC000072108134 191037380 /nfs/dbraw/zinc/03/73/80/191037380.db2.gz ZTPXHRXMKLAVGG-XZHRJIJLSA-N -1 3 304.390 2.803 1 30 DFEFHM CC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccc(C(C)=O)c(F)c1 ZINC000072177723 191070495 /nfs/dbraw/zinc/07/04/95/191070495.db2.gz LHUAYMALPOSGKX-HWKANZROSA-N -1 3 316.288 2.918 1 30 DFEFHM CCCCCCCOc1ccc(C2=N[C@H](C(=O)N[O-])CO2)cc1 ZINC000043845669 183388029 /nfs/dbraw/zinc/38/80/29/183388029.db2.gz VPVGYEBGDGZLSV-HNNXBMFYSA-N -1 3 320.389 2.687 1 30 DFEFHM COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\[O-])C(=O)N2 ZINC000072118639 191038846 /nfs/dbraw/zinc/03/88/46/191038846.db2.gz MZKFILOLSANFFN-NVVUQHMZSA-N -1 3 307.309 2.662 1 30 DFEFHM N#Cc1sc2nc(N)c(C#N)c(-c3ccc([O-])cc3)c2c1N ZINC000020463011 182220903 /nfs/dbraw/zinc/22/09/03/182220903.db2.gz WCZWIUAAWVCQOM-UHFFFAOYSA-N -1 3 307.338 2.577 2 30 DFEFHM CC(C)c1ccc(NN=C2C(=O)Nc3cc([O-])c(O)cc32)cc1 ZINC000066065954 184386475 /nfs/dbraw/zinc/38/64/75/184386475.db2.gz SDFQWIGNQUOLBW-UHFFFAOYSA-N -1 3 311.341 2.990 1 30 DFEFHM COc1ccc2cc(/C(C)=N/[O-])cc(CCNC(C)=O)c2c1 ZINC000073197731 191292029 /nfs/dbraw/zinc/29/20/29/191292029.db2.gz YMDNBTJXUUGBAB-YBFXNURJSA-N -1 3 300.358 2.725 1 30 DFEFHM Cc1ccc2nc(NC(=O)CCCCC(=O)N[O-])sc2c1 ZINC000073155937 191285656 /nfs/dbraw/zinc/28/56/56/191285656.db2.gz KRSJOUNCOKPLRQ-UHFFFAOYSA-N -1 3 307.375 2.609 1 30 DFEFHM O=C(N[O-])[C@@H]1CSCN1Cc1ccc(-c2ccccc2)cc1 ZINC000073296035 191301641 /nfs/dbraw/zinc/30/16/41/191301641.db2.gz HMENVOZJJJXNDF-INIZCTEOSA-N -1 3 314.410 2.734 1 30 DFEFHM C[C@H]1c2ccccc2C[C@H]1C(=O)NCCCCCCC(=O)N[O-] ZINC000013490047 581099283 /nfs/dbraw/zinc/09/92/83/581099283.db2.gz YQUQVMVGXIACFA-XJKSGUPXSA-N -1 3 318.417 2.535 1 30 DFEFHM