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)c1ccc(CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000069448069 535371112 /nfs/dbraw/zinc/37/11/12/535371112.db2.gz AAVFZNNKNDSWNO-UHFFFAOYSA-N 0 1 390.487 4.589 50 5 GJBAMN COc1ccc(CSc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-] ZINC000170639384 570942042 /nfs/dbraw/zinc/94/20/42/570942042.db2.gz YUSOPWUDVIMTPS-UHFFFAOYSA-N 0 1 383.351 4.791 50 5 GJBAMN CC(C)CC(=O)N(c1ccccc1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037587911 205029846 /nfs/dbraw/zinc/02/98/46/205029846.db2.gz KULIOAKJGZIUOM-UHFFFAOYSA-N 0 1 395.503 4.639 50 5 GJBAMN COc1cc(CN[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000019721050 210288816 /nfs/dbraw/zinc/28/88/16/210288816.db2.gz GPNCSTLNRCRZCD-FQEVSTJZSA-N 0 1 392.455 4.686 50 5 GJBAMN O=c1cc(-c2ccccc2)oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(O)c12 ZINC000005528248 204137177 /nfs/dbraw/zinc/13/71/77/204137177.db2.gz PJJHJONDNLLQMU-UHFFFAOYSA-N 0 1 389.363 4.653 50 5 GJBAMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC[C@H](c1ccco1)N1CCCCC1 ZINC000007780748 205789131 /nfs/dbraw/zinc/78/91/31/205789131.db2.gz MMBQFCKHMLAAAQ-MRXNPFEDSA-N 0 1 383.370 4.846 50 5 GJBAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1c(Cl)cccc1Cl ZINC000004679305 570825312 /nfs/dbraw/zinc/82/53/12/570825312.db2.gz QLQNGYKSZYCQBF-UHFFFAOYSA-N 0 1 377.231 4.914 50 5 GJBAMN Cc1ccc(C)c(N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1 ZINC000001225302 209315809 /nfs/dbraw/zinc/31/58/09/209315809.db2.gz ALNYBNPGCKXLNJ-UHFFFAOYSA-N 0 1 391.471 4.794 50 5 GJBAMN CCCC(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037580752 210745656 /nfs/dbraw/zinc/74/56/56/210745656.db2.gz CYBOQOJEYRMBDQ-UHFFFAOYSA-N 0 1 399.466 4.532 50 5 GJBAMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000100848894 570776665 /nfs/dbraw/zinc/77/66/65/570776665.db2.gz PTDGABKAFAMBPE-OAHLLOKOSA-N 0 1 392.242 4.602 50 5 GJBAMN CCCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037580718 205030444 /nfs/dbraw/zinc/03/04/44/205030444.db2.gz KTEUERSMQLYIMP-UHFFFAOYSA-N 0 1 395.503 4.701 50 5 GJBAMN Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1[N+](=O)[O-] ZINC000001211242 203897015 /nfs/dbraw/zinc/89/70/15/203897015.db2.gz XTBYLFRXRANPCA-UHFFFAOYSA-N 0 1 389.367 4.669 50 5 GJBAMN O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)c([N+](=O)[O-])c1 ZINC000007036586 570756832 /nfs/dbraw/zinc/75/68/32/570756832.db2.gz CWXDFKGDCBEQDY-UHFFFAOYSA-N 0 1 379.159 4.867 50 5 GJBAMN Cn1c(-c2ccc(Cl)c(Cl)c2)cnc1NCc1cccc([N+](=O)[O-])c1 ZINC000004678715 204062864 /nfs/dbraw/zinc/06/28/64/204062864.db2.gz KPNQQLZYVDMXHE-UHFFFAOYSA-N 0 1 377.231 4.914 50 5 GJBAMN Cc1cc(OCc2cccc(F)c2)ccc1NC(=O)c1ccc(O)cc1[N+](=O)[O-] ZINC000170595794 570853629 /nfs/dbraw/zinc/85/36/29/570853629.db2.gz KMRFMTWTVAJFGR-UHFFFAOYSA-N 0 1 396.374 4.579 50 5 GJBAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(Cl)c(Cl)c1 ZINC000004678649 204062856 /nfs/dbraw/zinc/06/28/56/204062856.db2.gz NJGNFKZVFDUPHQ-UHFFFAOYSA-N 0 1 377.231 4.914 50 5 GJBAMN Cc1ccc2nc(S[C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1 ZINC000006649720 570516559 /nfs/dbraw/zinc/51/65/59/570516559.db2.gz BYMDQNWNGPIYQU-LLVKDONJSA-N 0 1 381.417 4.683 50 5 GJBAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cccc(Cl)c1Cl ZINC000004678482 570824158 /nfs/dbraw/zinc/82/41/58/570824158.db2.gz MRQIVCNBPAXHDW-UHFFFAOYSA-N 0 1 377.231 4.914 50 5 GJBAMN CCSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000102677990 570858132 /nfs/dbraw/zinc/85/81/32/570858132.db2.gz JVKSWOSNLJXGKR-INIZCTEOSA-N 0 1 399.476 4.606 50 5 GJBAMN O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012533657 209968696 /nfs/dbraw/zinc/96/86/96/209968696.db2.gz KFWRVFANDZIBPO-UHFFFAOYSA-N 0 1 397.243 4.509 50 5 GJBAMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000100848892 570776737 /nfs/dbraw/zinc/77/67/37/570776737.db2.gz PTDGABKAFAMBPE-HNNXBMFYSA-N 0 1 392.242 4.602 50 5 GJBAMN CC(C)[C@@H](NCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1 ZINC000054667139 570994106 /nfs/dbraw/zinc/99/41/06/570994106.db2.gz KGOVYUZFWZENJM-GOSISDBHSA-N 0 1 376.840 4.602 50 5 GJBAMN O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005827378 209616801 /nfs/dbraw/zinc/61/68/01/209616801.db2.gz ANOMCYWQQNAYGS-UHFFFAOYSA-N 0 1 397.243 4.509 50 5 GJBAMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC[C@@H](c1ccco1)N1CCCCC1 ZINC000007780749 571038145 /nfs/dbraw/zinc/03/81/45/571038145.db2.gz MMBQFCKHMLAAAQ-INIZCTEOSA-N 0 1 383.370 4.846 50 5 GJBAMN Cc1ccc2nc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)[nH]c2c1 ZINC000006506678 570460052 /nfs/dbraw/zinc/46/00/52/570460052.db2.gz ZHVUAXPQSXLXJP-JTQLQIEISA-N 0 1 390.852 4.552 50 5 GJBAMN O=[N+]([O-])c1cc([N+](=O)[O-])c(NN(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000011027059 221110078 /nfs/dbraw/zinc/11/00/78/221110078.db2.gz WCBPJVKVIMMEQC-UHFFFAOYSA-N 0 1 395.331 4.576 50 5 GJBAMN C[C@@H]1Oc2ccccc2C=C1c1c2cnn(C)c2[nH]c2c1oc1cc(=O)cc(O)c12 ZINC000409415346 534213640 /nfs/dbraw/zinc/21/36/40/534213640.db2.gz BOJJKIYDOFCFNL-NSHDSACASA-N 0 1 399.406 4.600 50 5 biogenic GJBAMN CCc1ccccc1CN1CCCn2cccc2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000036347314 570628638 /nfs/dbraw/zinc/62/86/38/570628638.db2.gz MQYWRRXMTOONSS-QHCPKHFHSA-N 0 1 375.472 4.954 50 5 GJBAMN O=C(c1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1)N1CCC[C@H]1c1ccc(Cl)cc1 ZINC000096011208 208252498 /nfs/dbraw/zinc/25/24/98/208252498.db2.gz CLFQQAHVCGJPGA-SFHVURJKSA-N 0 1 396.834 4.616 50 5 GJBAMN Cc1cccc(N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1C ZINC000004980419 570386155 /nfs/dbraw/zinc/38/61/55/570386155.db2.gz UVRYLEUFUDOZIF-UHFFFAOYSA-N 0 1 391.471 4.794 50 5 GJBAMN COc1ccc(NCCNc2cc(C)nc3c4ccccc4ccc23)cc1OC ZINC000005796814 570691652 /nfs/dbraw/zinc/69/16/52/570691652.db2.gz ZYGWGODFOASSCK-UHFFFAOYSA-N 0 1 387.483 4.660 50 5 GJBAMN CCC(CC)(NCn1cnc(-c2cccc([N+](=O)[O-])c2)n1)c1ccc(Cl)cc1 ZINC000058364833 222051462 /nfs/dbraw/zinc/05/14/62/222051462.db2.gz NEFGJLAOXBUIPK-UHFFFAOYSA-N 0 1 399.882 4.769 50 5 GJBAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(C(F)(F)F)cc1 ZINC000004678370 570824197 /nfs/dbraw/zinc/82/41/97/570824197.db2.gz CNBZEMIGAQMBOB-UHFFFAOYSA-N 0 1 376.338 4.626 50 5 GJBAMN CC(C)[C@H](NCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1 ZINC000054667136 222013440 /nfs/dbraw/zinc/01/34/40/222013440.db2.gz KGOVYUZFWZENJM-SFHVURJKSA-N 0 1 376.840 4.602 50 5 GJBAMN Cc1ccc2nc(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)[nH]c2c1 ZINC000012546290 570847388 /nfs/dbraw/zinc/84/73/88/570847388.db2.gz ZHVUAXPQSXLXJP-SNVBAGLBSA-N 0 1 390.852 4.552 50 5 GJBAMN CCSc1nc2n(n1)[C@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000102677988 570858230 /nfs/dbraw/zinc/85/82/30/570858230.db2.gz JVKSWOSNLJXGKR-MRXNPFEDSA-N 0 1 399.476 4.606 50 5 GJBAMN C[C@H]1Oc2ccccc2C=C1c1c2cnn(C)c2[nH]c2c1oc1cc(=O)cc(O)c12 ZINC000409415345 231203638 /nfs/dbraw/zinc/20/36/38/231203638.db2.gz BOJJKIYDOFCFNL-LLVKDONJSA-N 0 1 399.406 4.600 50 5 biogenic GJBAMN CCCc1ccc(C(=O)N(C)Cc2nc(C)c(-c3cccc([N+](=O)[O-])c3)[nH]2)cc1 ZINC000089960447 208111377 /nfs/dbraw/zinc/11/13/77/208111377.db2.gz YUNKTOUBKQQJTB-UHFFFAOYSA-N 0 1 392.459 4.518 50 5 GJBAMN Cc1ccc(C)c(N2CCN(Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)CC2)c1 ZINC000004980393 570386011 /nfs/dbraw/zinc/38/60/11/570386011.db2.gz LRDCWQXBEFBTTE-UHFFFAOYSA-N 0 1 391.471 4.794 50 5 GJBAMN CCc1ccccc1CN1CCCn2cccc2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000036347315 570628737 /nfs/dbraw/zinc/62/87/37/570628737.db2.gz MQYWRRXMTOONSS-HSZRJFAPSA-N 0 1 375.472 4.954 50 5 GJBAMN CCn1c2ccccc2c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000005249424 570524030 /nfs/dbraw/zinc/52/40/30/570524030.db2.gz WARBMHWTLNUKHO-UHFFFAOYSA-N 0 1 395.440 4.523 50 5 GJBAMN O=Cc1ccc(Sc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c([N+](=O)[O-])c1 ZINC000006057542 570228911 /nfs/dbraw/zinc/22/89/11/570228911.db2.gz HGTMHPSQPBRRNB-UHFFFAOYSA-N 0 1 395.227 4.650 50 5 GJBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1 ZINC000001049430 206346111 /nfs/dbraw/zinc/34/61/11/206346111.db2.gz MVARHAYNLWQZAZ-UHFFFAOYSA-N 0 1 386.454 4.547 50 5 GJBAMN Cc1ccc2nc(S[C@@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1 ZINC000006649715 570516513 /nfs/dbraw/zinc/51/65/13/570516513.db2.gz BYMDQNWNGPIYQU-NSHDSACASA-N 0 1 381.417 4.683 50 5 GJBAMN O=C(c1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1)N1CCC[C@@H]1c1ccc(Cl)cc1 ZINC000096011207 222370653 /nfs/dbraw/zinc/37/06/53/222370653.db2.gz CLFQQAHVCGJPGA-GOSISDBHSA-N 0 1 396.834 4.616 50 5 GJBAMN