smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccccc1-c1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C(C)=O)n1 ZINC000408582050 528701129 /nfs/dbraw/zinc/70/11/29/528701129.db2.gz LLFSAYDGLFSDAO-UHFFFAOYSA-N 0 1 384.417 4.132 40 5 GIBBMN O=C1S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000409188917 534821963 /nfs/dbraw/zinc/82/19/63/534821963.db2.gz KMAKMDPGTMTITR-RIYZIHGNSA-N 0 1 376.777 4.195 40 5 GIBBMN COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)c(Cl)c1Cl ZINC000006362249 817682658 /nfs/dbraw/zinc/68/26/58/817682658.db2.gz XWROMWMLJMPTBR-UHFFFAOYSA-N 0 1 391.232 4.019 40 5 GIBBMN O=[N+]([O-])c1cccc(-c2nnc(CCNc3ccc(C(F)(F)F)cc3)[nH]2)c1 ZINC000064873694 823904294 /nfs/dbraw/zinc/90/42/94/823904294.db2.gz GUTXRBAHWFHBAL-UHFFFAOYSA-N 0 1 377.326 4.053 40 5 GIBBMN Cc1cccc(-c2n[nH]c(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)c1 ZINC000019927258 818608267 /nfs/dbraw/zinc/60/82/67/818608267.db2.gz JIBZSMYCOUEBOR-UHFFFAOYSA-N 0 1 388.836 4.317 40 5 GIBBMN O=[N+]([O-])c1cccc(CSc2nc(-c3ccc(Br)cc3)n[nH]2)c1 ZINC000019927863 818608313 /nfs/dbraw/zinc/60/83/13/818608313.db2.gz GUPXNBBDFZVCDH-UHFFFAOYSA-N 0 1 391.250 4.435 40 5 GIBBMN Cc1cccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)c1 ZINC000005520113 570663592 /nfs/dbraw/zinc/66/35/92/570663592.db2.gz NXNULZRGKGIFSY-CYBMUJFWSA-N 0 1 397.460 4.116 40 5 GIBBMN O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 ZINC000020454837 818622269 /nfs/dbraw/zinc/62/22/69/818622269.db2.gz BJRDIZSJFQXBBP-UHFFFAOYSA-N 0 1 394.758 4.209 40 5 GIBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000014396671 570882810 /nfs/dbraw/zinc/88/28/10/570882810.db2.gz ZYQANLLZODXOEZ-UHFFFAOYSA-N 0 1 394.758 4.376 40 5 GIBBMN O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nn1-c1c(Cl)cc(Cl)cc1Cl ZINC000015444194 570935174 /nfs/dbraw/zinc/93/51/74/570935174.db2.gz BOWMLVJPJWLAJX-UHFFFAOYSA-N 0 1 385.594 4.096 40 5 GIBBMN O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccccc2Oc2ccccc2)c1 ZINC000020111097 818614053 /nfs/dbraw/zinc/61/40/53/818614053.db2.gz IFCUTHKYEICSLK-UHFFFAOYSA-N 0 1 384.413 4.329 40 5 GIBBMN COc1cc(O)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1 ZINC000261507446 206184117 /nfs/dbraw/zinc/18/41/17/206184117.db2.gz IRMHLFZSBRXYOC-UHFFFAOYSA-N 0 1 391.387 4.001 40 5 GIBBMN CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc([N+](=O)[O-])c1O ZINC000408558522 528335892 /nfs/dbraw/zinc/33/58/92/528335892.db2.gz USDKUXZNRXUYLF-KRWDZBQOSA-N 0 1 394.836 4.131 40 5 GIBBMN Cc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1[N+](=O)[O-] ZINC000006328369 570742862 /nfs/dbraw/zinc/74/28/62/570742862.db2.gz GJVBXUJJPPDOFF-UHFFFAOYSA-N 0 1 384.413 4.496 40 5 GIBBMN Cc1c(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cccc1[N+](=O)[O-] ZINC000038860109 821100853 /nfs/dbraw/zinc/10/08/53/821100853.db2.gz UGOMPMCOWOAFHL-MRXNPFEDSA-N 0 1 387.867 4.407 40 5 GIBBMN Cc1c(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cccc1[N+](=O)[O-] ZINC000038860112 821100946 /nfs/dbraw/zinc/10/09/46/821100946.db2.gz UGOMPMCOWOAFHL-INIZCTEOSA-N 0 1 387.867 4.407 40 5 GIBBMN O=[N+]([O-])c1ccc(-c2nnc(CCNc3ccc(C(F)(F)F)cc3)[nH]2)cc1 ZINC000064873695 823904506 /nfs/dbraw/zinc/90/45/06/823904506.db2.gz MZOFIQWWHUTNGX-UHFFFAOYSA-N 0 1 377.326 4.053 40 5 GIBBMN Cc1ccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)cc1[N+](=O)[O-] ZINC000006506604 570459127 /nfs/dbraw/zinc/45/91/27/570459127.db2.gz XWDKAEXUQGBHJN-UHFFFAOYSA-N 0 1 376.825 4.164 40 5 GIBBMN COC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000013634776 570663340 /nfs/dbraw/zinc/66/33/40/570663340.db2.gz SJAIDUGPVMDIOG-KRWDZBQOSA-N 0 1 398.806 4.060 40 5 GIBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(OCCc3ccccc3)c2)cc1 ZINC000100452157 208377223 /nfs/dbraw/zinc/37/72/23/208377223.db2.gz OZDLRHWBVORULC-UHFFFAOYSA-N 0 1 398.440 4.017 40 5 GIBBMN COc1cc(CNc2ccc(Br)c(Cl)c2)cc([N+](=O)[O-])c1O ZINC000408553477 533910831 /nfs/dbraw/zinc/91/08/31/533910831.db2.gz ADQSVPQAGOUOHL-UHFFFAOYSA-N 0 1 387.617 4.337 40 5 GIBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 ZINC000014221157 570880561 /nfs/dbraw/zinc/88/05/61/570880561.db2.gz QJSZZDHXAQNSMQ-UHFFFAOYSA-N 0 1 380.731 4.068 40 5 GIBBMN CCOC(=O)c1[nH]c2ccccc2c1[C@H](NC(C)C)c1ccc([N+](=O)[O-])cc1 ZINC000026895456 207321167 /nfs/dbraw/zinc/32/11/67/207321167.db2.gz RMEBDHGGHNDKGO-LJQANCHMSA-N 0 1 381.432 4.340 40 5 GIBBMN CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc([N+](=O)[O-])c1O ZINC000408558525 528334869 /nfs/dbraw/zinc/33/48/69/528334869.db2.gz USDKUXZNRXUYLF-QGZVFWFLSA-N 0 1 394.836 4.131 40 5 GIBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(OCCc3ccccc3)c2)c1 ZINC000223650879 570323143 /nfs/dbraw/zinc/32/31/43/570323143.db2.gz WEOXESGIXCPQKW-UHFFFAOYSA-N 0 1 398.440 4.017 40 5 GIBBMN Cc1ccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000006619047 570504057 /nfs/dbraw/zinc/50/40/57/570504057.db2.gz WHAUIWMEGNETHB-UHFFFAOYSA-N 0 1 376.825 4.164 40 5 GIBBMN Cc1c(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cccc1[N+](=O)[O-] ZINC000039773227 821122324 /nfs/dbraw/zinc/12/23/24/821122324.db2.gz DMRQNNANOAGECT-UHFFFAOYSA-N 0 1 387.867 4.407 40 5 GIBBMN COc1ccc(Cl)cc1-c1n[nH]c(SCc2cccc([N+](=O)[O-])c2)n1 ZINC000019929193 210309092 /nfs/dbraw/zinc/30/90/92/210309092.db2.gz MXGBCEMHSPPTHI-UHFFFAOYSA-N 0 1 376.825 4.334 40 5 GIBBMN O=C1S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C(=O)N1c1cccc(Cl)c1 ZINC000409201911 534822448 /nfs/dbraw/zinc/82/24/48/534822448.db2.gz OPZSXTFIBKOFMQ-VGOFMYFVSA-N 0 1 376.777 4.195 40 5 GIBBMN O=[N+]([O-])c1ccc(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000033635256 570646207 /nfs/dbraw/zinc/64/62/07/570646207.db2.gz HJPRDVDPYAJLEJ-UHFFFAOYSA-N 0 1 377.769 4.093 40 5 GIBBMN O=[N+]([O-])c1ccc(-c2nnc(CCNc3cccc(C(F)(F)F)c3)[nH]2)cc1 ZINC000064873693 823904213 /nfs/dbraw/zinc/90/42/13/823904213.db2.gz AHKIEVSPAKHUJV-UHFFFAOYSA-N 0 1 377.326 4.053 40 5 GIBBMN O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2c3ccccc3C=NN12 ZINC000004372502 570723822 /nfs/dbraw/zinc/72/38/22/570723822.db2.gz AQNMCDPYPROWTM-GPJHCHHRSA-N 0 1 397.434 4.071 40 5 GIBBMN CC[N@@H+](CCO)CCNc1ccc(C)c2sc3c(Cl)cccc3c(=O)c12 ZINC000004367236 570371429 /nfs/dbraw/zinc/37/14/29/570371429.db2.gz YSLQTMKBWBKQGG-UHFFFAOYSA-N 0 1 390.936 4.103 40 5 GIBBMN COC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000013634772 210074783 /nfs/dbraw/zinc/07/47/83/210074783.db2.gz SJAIDUGPVMDIOG-QGZVFWFLSA-N 0 1 398.806 4.060 40 5 GIBBMN CC[N@@H+](CCO)CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12 ZINC000004367234 570371463 /nfs/dbraw/zinc/37/14/63/570371463.db2.gz NMTOZDYYHFKEIR-UHFFFAOYSA-N 0 1 390.936 4.103 40 5 GIBBMN C[C@H]1CCCC[N@H+]1CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 ZINC000005320318 570434055 /nfs/dbraw/zinc/43/40/55/570434055.db2.gz PVZAIFPRJDURMZ-HNNXBMFYSA-N 0 1 382.529 4.193 40 5 GIBBMN Cc1cccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)c1 ZINC000005520105 570621558 /nfs/dbraw/zinc/62/15/58/570621558.db2.gz NXNULZRGKGIFSY-ZDUSSCGKSA-N 0 1 397.460 4.116 40 5 GIBBMN Cc1c(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cccc1[N+](=O)[O-] ZINC000039759924 821122390 /nfs/dbraw/zinc/12/23/90/821122390.db2.gz SZINWBBIUZTTRG-UHFFFAOYSA-N 0 1 387.867 4.407 40 5 GIBBMN Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NCc2ccco2)C1 ZINC000015673892 560230772 /nfs/dbraw/zinc/23/07/72/560230772.db2.gz VPNUYNYRLQGGSL-IAGOWNOFSA-N 0 1 378.432 4.192 40 5 biogenic,in-vitro GIBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000038859641 821100826 /nfs/dbraw/zinc/10/08/26/821100826.db2.gz NBMJQKCAPLHFLQ-INIZCTEOSA-N 0 1 387.867 4.407 40 5 GIBBMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)c1 ZINC000019927543 818608251 /nfs/dbraw/zinc/60/82/51/818608251.db2.gz KCSGJUCWQHALEM-UHFFFAOYSA-N 0 1 397.460 4.036 40 5 GIBBMN Cc1cc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(-c2ccccc2)o1 ZINC000055398863 822957587 /nfs/dbraw/zinc/95/75/87/822957587.db2.gz QDWGHZSKZVHUBF-UHFFFAOYSA-N 0 1 377.444 4.485 40 5 GIBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000038859638 821101089 /nfs/dbraw/zinc/10/10/89/821101089.db2.gz NBMJQKCAPLHFLQ-MRXNPFEDSA-N 0 1 387.867 4.407 40 5 GIBBMN CCOC(=O)c1[nH]c2ccccc2c1[C@@H](NC(C)C)c1ccc([N+](=O)[O-])cc1 ZINC000026895453 570451193 /nfs/dbraw/zinc/45/11/93/570451193.db2.gz RMEBDHGGHNDKGO-IBGZPJMESA-N 0 1 381.432 4.340 40 5 GIBBMN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(Cc2ccccc2F)CC1 ZINC000039757459 821122375 /nfs/dbraw/zinc/12/23/75/821122375.db2.gz KBGVWKNRICGFRL-UHFFFAOYSA-N 0 1 391.830 4.238 40 5 GIBBMN O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000408580644 231066650 /nfs/dbraw/zinc/06/66/50/231066650.db2.gz DIQOINNXMGXSLF-UHFFFAOYSA-N 0 1 398.488 4.156 40 5 GIBBMN COc1cc(/C=C(/c2nc3ccccc3[nH]2)C(F)(F)F)c(O)c([N+](=O)[O-])c1 ZINC000059488913 823496796 /nfs/dbraw/zinc/49/67/96/823496796.db2.gz HEMZCLMWNMSOKA-XFFZJAGNSA-N 0 1 379.294 4.288 40 5 GIBBMN O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nn1-c1c(Cl)cc(Cl)cc1Cl ZINC000015444188 221336177 /nfs/dbraw/zinc/33/61/77/221336177.db2.gz JSMKRHZGXICMFR-UHFFFAOYSA-N 0 1 385.594 4.096 40 5 GIBBMN O=C1S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C(=O)N1Cc1ccc(Cl)cc1 ZINC000409240404 534822112 /nfs/dbraw/zinc/82/21/12/534822112.db2.gz KKSFZKFXRITUAR-OVCLIPMQSA-N 0 1 390.804 4.190 40 5 GIBBMN O=[N+]([O-])c1cccc(-c2nnc(CCNc3cccc(C(F)(F)F)c3)[nH]2)c1 ZINC000064873691 823904421 /nfs/dbraw/zinc/90/44/21/823904421.db2.gz XGRMBBARSFAMHB-UHFFFAOYSA-N 0 1 377.326 4.053 40 5 GIBBMN