smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000001408364 551663469 /nfs/dbraw/zinc/66/34/69/551663469.db2.gz GNZOGWUVOUNZGV-HAVVHWLPSA-N 1 2 528.103 4.640 50 10 KJCALO C[NH+](C)c1ccc(Nc2cc(N3CCN(c4ncccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741958 552413324 /nfs/dbraw/zinc/41/33/24/552413324.db2.gz PPLUIZMTRQSWOV-UHFFFAOYSA-N 1 2 517.593 4.965 50 10 KJCALO CCOC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000006184210 552562945 /nfs/dbraw/zinc/56/29/45/552562945.db2.gz ZZISFPWJFIIUMT-UHFFFAOYSA-N 1 2 543.867 4.512 50 10 KJCALO Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000008744458 553134197 /nfs/dbraw/zinc/13/41/97/553134197.db2.gz KCVBUXBOVVBARX-HYARGMPZSA-N 1 2 507.388 4.793 50 10 KJCALO Cn1cc(/C=C2/c3ccc(Cl)cc3N(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)c2ccccc21 ZINC000008765149 553138141 /nfs/dbraw/zinc/13/81/41/553138141.db2.gz NPMRRGOIGHIZJN-KIPGBIETSA-N 1 2 511.025 4.957 50 10 biogenic KJCALO Cn1cc(/C=C2/c3ccc(Cl)cc3N(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)c2ccccc21 ZINC000008765149 553138140 /nfs/dbraw/zinc/13/81/40/553138140.db2.gz NPMRRGOIGHIZJN-KIPGBIETSA-N 1 2 511.025 4.957 50 10 biogenic KJCALO COc1ccc(-c2coc3c(C[NH+]4CCCCC4)c([O-])c(C[NH+]4CCCCC4)c(O)c3c2=O)cc1OC ZINC000009033983 553201887 /nfs/dbraw/zinc/20/18/87/553201887.db2.gz XPNOMIDEYVNXJH-UHFFFAOYSA-N 1 2 508.615 4.860 50 10 biogenic KJCALO COc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH+]c(N5CCCCC5)cc(C)c4c3)CC2)cc1 ZINC000009597998 553284177 /nfs/dbraw/zinc/28/41/77/553284177.db2.gz QCGMLPAVTQOGMV-UHFFFAOYSA-N 1 2 515.658 4.610 50 10 KJCALO CCNc1cc(N2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641858 553292978 /nfs/dbraw/zinc/29/29/78/553292978.db2.gz JNLXDHTWWXVWJC-UHFFFAOYSA-N 1 2 528.609 4.819 50 10 KJCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013752082 553488097 /nfs/dbraw/zinc/48/80/97/553488097.db2.gz MJOJQHGGGVTLSN-NLRVBDNBSA-N 1 2 514.607 4.962 50 10 KJCALO Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000013799922 553491183 /nfs/dbraw/zinc/49/11/83/553491183.db2.gz GXTLEHNDPSWLTK-XKZIYDEJSA-N 1 2 507.388 4.793 50 10 KJCALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[N@H+]1Cc1ccccc1O ZINC000014994336 1067160850 /nfs/dbraw/zinc/16/08/50/1067160850.db2.gz DMIKRDJFPVRTPO-OFNKIYASSA-N 1 2 503.986 4.740 50 10 KJCALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[N@@H+]1Cc1ccccc1O ZINC000014994336 1067160845 /nfs/dbraw/zinc/16/08/45/1067160845.db2.gz DMIKRDJFPVRTPO-OFNKIYASSA-N 1 2 503.986 4.740 50 10 KJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(OC)c(Cl)c3)ccc21 ZINC000015953238 553545791 /nfs/dbraw/zinc/54/57/91/553545791.db2.gz HMGQPWXMKKUEFQ-UHFFFAOYSA-N 1 2 503.112 4.652 50 10 KJCALO CCOc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1OC ZINC000020108726 553691384 /nfs/dbraw/zinc/69/13/84/553691384.db2.gz BMNIDZCRWUVUAH-YRNVUSSQSA-N 1 2 524.625 4.719 50 10 KJCALO O=C1c2ccccc2-c2onc3c2c1c(NCC[NH+]1CCN(c2ccccn2)CC1)cc3N1CCCCC1 ZINC000020322111 553637925 /nfs/dbraw/zinc/63/79/25/553637925.db2.gz VKTKBSJYBVKIFE-UHFFFAOYSA-N 1 2 508.626 4.659 50 10 KJCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000020329707 553639023 /nfs/dbraw/zinc/63/90/23/553639023.db2.gz PHIDMCRJPSCRCP-NLRVBDNBSA-N 1 2 514.607 4.962 50 10 KJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cc(Cl)ccc3OC)ccc21 ZINC000020729321 553691519 /nfs/dbraw/zinc/69/15/19/553691519.db2.gz WXRKYGUDDKEVHE-UHFFFAOYSA-N 1 2 503.112 4.652 50 10 KJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(Cl)cc3OC)ccc21 ZINC000020729368 553691574 /nfs/dbraw/zinc/69/15/74/553691574.db2.gz XJSQIRXLOBFGGF-UHFFFAOYSA-N 1 2 503.112 4.652 50 10 KJCALO COc1ccc(N2CC[NH+](CCNC(=O)c3cc4cc5ccc(OC)c(Cl)c5nc4s3)CC2)cc1 ZINC000021087616 553706041 /nfs/dbraw/zinc/70/60/41/553706041.db2.gz UCMQXYPJRYDFPR-UHFFFAOYSA-N 1 2 511.047 4.672 50 10 KJCALO COc1ccc(N2CCN(C(=O)C3CCN(c4[nH+]c5ccccc5n4Cc4ccc(F)cc4)CC3)CC2)cc1 ZINC000021158835 553708163 /nfs/dbraw/zinc/70/81/63/553708163.db2.gz HQDQFIOUCFXPBK-UHFFFAOYSA-N 1 2 527.644 4.798 50 10 KJCALO COc1ccc(N2CC[NH+]([C@@H](c3ccc(C)cc3)C3Sc4nc(-c5ccco5)nn4C3=O)CC2)cc1 ZINC000022852410 553761562 /nfs/dbraw/zinc/76/15/62/553761562.db2.gz XQYFCRBSBZCHLA-QHCPKHFHSA-N 1 2 501.612 4.985 50 10 KJCALO COc1ccc(N2CC[NH+]([C@H](c3ccc(C)cc3)C3Sc4nc(-c5ccco5)nn4C3=O)CC2)cc1 ZINC000022852411 553761510 /nfs/dbraw/zinc/76/15/10/553761510.db2.gz XQYFCRBSBZCHLA-HSZRJFAPSA-N 1 2 501.612 4.985 50 10 KJCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3c(Cl)cc(Br)cc3Cl)CC2)cc1C ZINC000025719633 553812939 /nfs/dbraw/zinc/81/29/39/553812939.db2.gz GBWFILGIWDQUDU-UHFFFAOYSA-N 1 2 508.265 4.585 50 10 KJCALO O=C(c1ccco1)N1CCN(c2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000029749464 553852257 /nfs/dbraw/zinc/85/22/57/553852257.db2.gz LRFNWTDTJZCQPI-UHFFFAOYSA-N 1 2 617.662 4.646 50 10 KJCALO COc1ccc(N2CCN(C(=O)C[C@H](c3c[nH+]c4ccc(Cl)cn43)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000033467955 553960815 /nfs/dbraw/zinc/96/08/15/553960815.db2.gz FHSZUBHGPICTJZ-QHCPKHFHSA-N 1 2 519.001 4.596 50 10 KJCALO COc1ccc(N2CCN(C(=O)C[C@@H](c3c[nH+]c4ccc(Cl)cn43)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000033467956 553960717 /nfs/dbraw/zinc/96/07/17/553960717.db2.gz FHSZUBHGPICTJZ-HSZRJFAPSA-N 1 2 519.001 4.596 50 10 KJCALO CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)NCC(C)C)o2)[nH+]1 ZINC000036028530 554141863 /nfs/dbraw/zinc/14/18/63/554141863.db2.gz OPJOUCPMSWSJSR-UHFFFAOYSA-N 1 2 509.676 4.645 50 10 KJCALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4cccc(C(=O)NCC(C)C)c4)n3)CC2)cc1 ZINC000036053859 554158810 /nfs/dbraw/zinc/15/88/10/554158810.db2.gz OEGZDCNPSAGJPZ-UHFFFAOYSA-N 1 2 505.688 4.798 50 10 KJCALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4cccc(C(=O)NCc5ccco5)c4)n3)CC2)cc1 ZINC000036053861 554158661 /nfs/dbraw/zinc/15/86/61/554158661.db2.gz ZQVSTVBRLBIRCZ-UHFFFAOYSA-N 1 2 529.666 4.936 50 10 KJCALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4cccc(C(=O)N5CCCC5)c4)n3)CC2)cc1 ZINC000036053869 554158778 /nfs/dbraw/zinc/15/87/78/554158778.db2.gz NGZJVQCAAYYXEC-UHFFFAOYSA-N 1 2 503.672 4.649 50 10 KJCALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)NCC5CC5)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064115 554162908 /nfs/dbraw/zinc/16/29/08/554162908.db2.gz FNHCBYGNKYEKCI-UHFFFAOYSA-N 1 2 517.699 4.861 50 10 KJCALO COc1ccc(N2CCN(c3nc(SCc4cccc(C(=O)N5CCCC5)c4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064116 554162837 /nfs/dbraw/zinc/16/28/37/554162837.db2.gz WCWPGYLTAXFFSF-UHFFFAOYSA-N 1 2 517.699 4.957 50 10 KJCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)NC(C)C)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064157 554163207 /nfs/dbraw/zinc/16/32/07/554163207.db2.gz KHNCTNKPZHIATR-UHFFFAOYSA-N 1 2 505.688 4.859 50 10 KJCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)NC5CC5)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064158 554163213 /nfs/dbraw/zinc/16/32/13/554163213.db2.gz SAWQZYKGRQZSQK-UHFFFAOYSA-N 1 2 503.672 4.613 50 10 KJCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)NCC5CC5)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064160 554163233 /nfs/dbraw/zinc/16/32/33/554163233.db2.gz RLYJTFCGZJQXOT-UHFFFAOYSA-N 1 2 517.699 4.861 50 10 KJCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)N5CCCC5)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000036064161 554163258 /nfs/dbraw/zinc/16/32/58/554163258.db2.gz POBUQNVNBWTHIR-UHFFFAOYSA-N 1 2 517.699 4.957 50 10 KJCALO CCN(C)C(=O)c1ccc(CSc2nc(N3CCN(c4ccc(OC)cc4)CC3)c(C)c(C)[nH+]2)cc1 ZINC000036064163 554163265 /nfs/dbraw/zinc/16/32/65/554163265.db2.gz PTHXCFBUSGDYOE-UHFFFAOYSA-N 1 2 505.688 4.813 50 10 KJCALO O=c1cc(-c2cc3cc(Cl)ccc3oc2=O)c2ccc(O)c(C[NH+]3CCN(c4ccccn4)CC3)c2o1 ZINC000041585935 554296448 /nfs/dbraw/zinc/29/64/48/554296448.db2.gz CYDCXVZZCQJBRM-UHFFFAOYSA-N 1 2 515.953 4.643 50 10 KJCALO COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(C[NH+]3CCCCC3)s2)cc1OC ZINC000043194484 554297788 /nfs/dbraw/zinc/29/77/88/554297788.db2.gz AOZLMMDVJOGGEQ-UHFFFAOYSA-N 1 2 518.617 4.522 50 10 KJCALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000057015917 554352135 /nfs/dbraw/zinc/35/21/35/554352135.db2.gz JWWSIDBFOPYJAT-UUOWRZLLSA-N 1 2 506.093 4.640 50 10 KJCALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000057015919 554352034 /nfs/dbraw/zinc/35/20/34/554352034.db2.gz JWWSIDBFOPYJAT-KOSHJBKYSA-N 1 2 506.093 4.640 50 10 KJCALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000057015921 554351911 /nfs/dbraw/zinc/35/19/11/554351911.db2.gz JWWSIDBFOPYJAT-MHECFPHRSA-N 1 2 506.093 4.640 50 10 KJCALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000057015923 554352052 /nfs/dbraw/zinc/35/20/52/554352052.db2.gz JWWSIDBFOPYJAT-HOYKHHGWSA-N 1 2 506.093 4.640 50 10 KJCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000059821343 554431358 /nfs/dbraw/zinc/43/13/58/554431358.db2.gz MHSAWYHDVXZACC-ODENVGOISA-N 1 2 530.679 4.664 50 10 KJCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000059821347 554431382 /nfs/dbraw/zinc/43/13/82/554431382.db2.gz MHSAWYHDVXZACC-OSEFQUDUSA-N 1 2 530.679 4.664 50 10 KJCALO [O-]c1c(C[NH+]2CCN(c3ccccc3)CC2)cc(Br)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000096191565 553727525 /nfs/dbraw/zinc/72/75/25/553727525.db2.gz CSBNVQWANMPBJZ-UHFFFAOYSA-N 1 2 521.503 4.799 50 10 KJCALO CN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000097946360 553778759 /nfs/dbraw/zinc/77/87/59/553778759.db2.gz LWFLYNCMCYKZKE-ANYBSYGZSA-N 1 2 612.781 4.578 50 10 KJCALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000097963931 553895362 /nfs/dbraw/zinc/89/53/62/553895362.db2.gz LRKQXDNVRQIONV-UUOWRZLLSA-N 1 2 550.544 4.750 50 10 KJCALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000097963932 553895400 /nfs/dbraw/zinc/89/54/00/553895400.db2.gz LRKQXDNVRQIONV-KOSHJBKYSA-N 1 2 550.544 4.750 50 10 KJCALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000097963933 553895392 /nfs/dbraw/zinc/89/53/92/553895392.db2.gz LRKQXDNVRQIONV-MHECFPHRSA-N 1 2 550.544 4.750 50 10 KJCALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000097963934 553895369 /nfs/dbraw/zinc/89/53/69/553895369.db2.gz LRKQXDNVRQIONV-HOYKHHGWSA-N 1 2 550.544 4.750 50 10 KJCALO Cc1cc(P(=Nc2ccc([N+](=O)[O-])cc2)(N2CCOCC2)N2CCOCC2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000097984856 554018894 /nfs/dbraw/zinc/01/88/94/554018894.db2.gz GGUDIUISKWDCFE-UHFFFAOYSA-N 1 2 552.616 4.721 50 10 KJCALO COc1ccc([C@@H]2C[N@@H+](C)[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000098007436 554064173 /nfs/dbraw/zinc/06/41/73/554064173.db2.gz QVJRDTBWOVHLRN-DOYMOWJKSA-N 1 2 570.092 4.626 50 10 KJCALO COc1ccc([C@@H]2C[N@H+](C)[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000098007436 554064170 /nfs/dbraw/zinc/06/41/70/554064170.db2.gz QVJRDTBWOVHLRN-DOYMOWJKSA-N 1 2 570.092 4.626 50 10 KJCALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(Br)cc12 ZINC000098007437 554064187 /nfs/dbraw/zinc/06/41/87/554064187.db2.gz WLVOUDPLSOEFFG-NGXZDTIWSA-N 1 2 599.488 4.626 50 10 KJCALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(Br)cc12 ZINC000098007437 554064184 /nfs/dbraw/zinc/06/41/84/554064184.db2.gz WLVOUDPLSOEFFG-NGXZDTIWSA-N 1 2 599.488 4.626 50 10 KJCALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000098007831 554064400 /nfs/dbraw/zinc/06/44/00/554064400.db2.gz DTAIXEYKHUWKQM-NGXZDTIWSA-N 1 2 528.030 4.748 50 10 KJCALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000098007831 554064398 /nfs/dbraw/zinc/06/43/98/554064398.db2.gz DTAIXEYKHUWKQM-NGXZDTIWSA-N 1 2 528.030 4.748 50 10 KJCALO CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)o2)[nH+]1 ZINC000098015029 554095138 /nfs/dbraw/zinc/09/51/38/554095138.db2.gz XHDLRFHFQIDBKR-UHFFFAOYSA-N 1 2 558.708 4.627 50 10 KJCALO CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)NCc3ccco3)o2)[nH+]1 ZINC000098015030 554095126 /nfs/dbraw/zinc/09/51/26/554095126.db2.gz GDGKZWCALFTOLN-UHFFFAOYSA-N 1 2 533.654 4.783 50 10 KJCALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4cccc(C(=O)NCCc5ccccn5)c4)n3)CC2)cc1 ZINC000098015222 554097258 /nfs/dbraw/zinc/09/72/58/554097258.db2.gz KMIALUFVRPGMMQ-UHFFFAOYSA-N 1 2 554.720 4.780 50 10 KJCALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5ccc(OC)cc5)CC4)cc(C)[nH+]3)c2)C1 ZINC000098015223 554097230 /nfs/dbraw/zinc/09/72/30/554097230.db2.gz NCCIDIVLTGPHNW-AREMUKBSSA-N 1 2 589.762 4.828 50 10 KJCALO CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(N4CCN(c5ccc(OC)cc5)CC4)cc(C)[nH+]3)c2)C1 ZINC000098015224 554097268 /nfs/dbraw/zinc/09/72/68/554097268.db2.gz NCCIDIVLTGPHNW-SANMLTNESA-N 1 2 589.762 4.828 50 10 KJCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)NC[C@@H]5CCCO5)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000098015339 554098108 /nfs/dbraw/zinc/09/81/08/554098108.db2.gz XAWYGYHRVJPECG-MHZLTWQESA-N 1 2 547.725 4.630 50 10 KJCALO COc1ccc(N2CCN(c3nc(SCc4ccc(C(=O)NC[C@H]5CCCO5)cc4)[nH+]c(C)c3C)CC2)cc1 ZINC000098015340 554098080 /nfs/dbraw/zinc/09/80/80/554098080.db2.gz XAWYGYHRVJPECG-HHHXNRCGSA-N 1 2 547.725 4.630 50 10 KJCALO COc1ccc(N2CCN(C(=O)C[C@H](c3c[nH+]c4ccc(Cl)cn43)c3cc(OC)cc(OC)c3)CC2)cc1 ZINC000098020005 554116023 /nfs/dbraw/zinc/11/60/23/554116023.db2.gz WGTYUPNPDFAPDC-SANMLTNESA-N 1 2 535.044 4.884 50 10 KJCALO COc1ccc(N2CCN(C(=O)C[C@@H](c3c[nH+]c4ccc(Cl)cn43)c3cc(OC)cc(OC)c3)CC2)cc1 ZINC000098020006 554116015 /nfs/dbraw/zinc/11/60/15/554116015.db2.gz WGTYUPNPDFAPDC-AREMUKBSSA-N 1 2 535.044 4.884 50 10 KJCALO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000100096176 554217387 /nfs/dbraw/zinc/21/73/87/554217387.db2.gz FHGMYEORJUCDBP-HYARGMPZSA-N 1 2 523.456 4.754 50 10 KJCALO Oc1c(I)cc(I)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000100504695 554407558 /nfs/dbraw/zinc/40/75/58/554407558.db2.gz QWNIRZWIKDTASE-INIZCTEOSA-N 1 2 520.152 4.724 50 10 KJCALO Oc1c(I)cc(I)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000100504695 554407555 /nfs/dbraw/zinc/40/75/55/554407555.db2.gz QWNIRZWIKDTASE-INIZCTEOSA-N 1 2 520.152 4.724 50 10 KJCALO Oc1c(I)cc(I)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000100504698 554407587 /nfs/dbraw/zinc/40/75/87/554407587.db2.gz QWNIRZWIKDTASE-MRXNPFEDSA-N 1 2 520.152 4.724 50 10 KJCALO Oc1c(I)cc(I)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000100504698 554407585 /nfs/dbraw/zinc/40/75/85/554407585.db2.gz QWNIRZWIKDTASE-MRXNPFEDSA-N 1 2 520.152 4.724 50 10 KJCALO CCOC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000100873582 554502461 /nfs/dbraw/zinc/50/24/61/554502461.db2.gz VEVFSWCSRVJBSM-HOFKKMOUSA-N 1 2 561.466 4.816 50 10 KJCALO CN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000102678273 555004307 /nfs/dbraw/zinc/00/43/07/555004307.db2.gz LWFLYNCMCYKZKE-XHLNEMQHSA-N 1 2 612.781 4.578 50 10 KJCALO C[N@@H+](Cc1cc(I)cc(I)c1O)C1(c2nnnn2-c2ccccc2)CCCCC1 ZINC000102735579 1066226903 /nfs/dbraw/zinc/22/69/03/1066226903.db2.gz SWNOKQRSRIDTCU-UHFFFAOYSA-N 1 2 615.257 4.869 50 10 KJCALO C[N@H+](Cc1cc(I)cc(I)c1O)C1(c2nnnn2-c2ccccc2)CCCCC1 ZINC000102735579 1066226887 /nfs/dbraw/zinc/22/68/87/1066226887.db2.gz SWNOKQRSRIDTCU-UHFFFAOYSA-N 1 2 615.257 4.869 50 10 KJCALO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(Cn4c(=O)c5cc(Br)ccc5[nH]c4=S)cc3)CC2)cc1 ZINC000102753358 555045403 /nfs/dbraw/zinc/04/54/03/555045403.db2.gz SXSDZMFKVNRALK-UHFFFAOYSA-N 1 2 622.589 4.821 50 10 KJCALO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)[nH]c(=S)n(Cc3ccc(Cl)cc3)c4=O)CC2)cc1 ZINC000102753617 555045674 /nfs/dbraw/zinc/04/56/74/555045674.db2.gz YUKZUFQYVUPZJN-UHFFFAOYSA-N 1 2 578.138 4.711 50 10 KJCALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4cccc(C(=O)NCc5cccnc5)c4)n3)CC2)cc1 ZINC000102765718 555055040 /nfs/dbraw/zinc/05/50/40/555055040.db2.gz HWNIYXKTTZUUOS-UHFFFAOYSA-N 1 2 540.693 4.738 50 10 KJCALO COc1ccc([C@@H]2C[N@@H+](C)[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000103019373 555211016 /nfs/dbraw/zinc/21/10/16/555211016.db2.gz QVJRDTBWOVHLRN-PIVNMMCNSA-N 1 2 570.092 4.626 50 10 KJCALO COc1ccc([C@@H]2C[N@H+](C)[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000103019373 555211014 /nfs/dbraw/zinc/21/10/14/555211014.db2.gz QVJRDTBWOVHLRN-PIVNMMCNSA-N 1 2 570.092 4.626 50 10 KJCALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(Br)cc12 ZINC000103019383 555210884 /nfs/dbraw/zinc/21/08/84/555210884.db2.gz WLVOUDPLSOEFFG-BTZRARBUSA-N 1 2 599.488 4.626 50 10 KJCALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(Br)cc12 ZINC000103019383 555210881 /nfs/dbraw/zinc/21/08/81/555210881.db2.gz WLVOUDPLSOEFFG-BTZRARBUSA-N 1 2 599.488 4.626 50 10 KJCALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(Br)cc12 ZINC000103019387 555210959 /nfs/dbraw/zinc/21/09/59/555210959.db2.gz WLVOUDPLSOEFFG-UKDVSSAZSA-N 1 2 599.488 4.626 50 10 KJCALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(Br)cc12 ZINC000103019387 555210958 /nfs/dbraw/zinc/21/09/58/555210958.db2.gz WLVOUDPLSOEFFG-UKDVSSAZSA-N 1 2 599.488 4.626 50 10 KJCALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000103019763 555211233 /nfs/dbraw/zinc/21/12/33/555211233.db2.gz DTAIXEYKHUWKQM-WVQWTBLQSA-N 1 2 528.030 4.748 50 10 KJCALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000103019763 555211230 /nfs/dbraw/zinc/21/12/30/555211230.db2.gz DTAIXEYKHUWKQM-WVQWTBLQSA-N 1 2 528.030 4.748 50 10 KJCALO CN1CCN(c2ccc(C3(C4(c5ccc(N6CC[NH+](C)CC6)cc5)C(=O)c5ccccc5C4=O)C(=O)c4ccccc4C3=O)cc2)CC1 ZINC000150462624 571506732 /nfs/dbraw/zinc/50/67/32/571506732.db2.gz LDMBUEZWZJOCDU-UHFFFAOYSA-N 1 2 638.768 4.524 50 10 KJCALO COc1ccc([C@@H]2C[N@@H+](C)[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000217667204 571602388 /nfs/dbraw/zinc/60/23/88/571602388.db2.gz QVJRDTBWOVHLRN-FNLHRSDSSA-N 1 2 570.092 4.626 50 10 KJCALO COc1ccc([C@@H]2C[N@H+](C)[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000217667204 571602387 /nfs/dbraw/zinc/60/23/87/571602387.db2.gz QVJRDTBWOVHLRN-FNLHRSDSSA-N 1 2 570.092 4.626 50 10 KJCALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(Br)cc12 ZINC000217667470 571602331 /nfs/dbraw/zinc/60/23/31/571602331.db2.gz WLVOUDPLSOEFFG-WVQWTBLQSA-N 1 2 599.488 4.626 50 10 KJCALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(Br)cc12 ZINC000217667470 571602329 /nfs/dbraw/zinc/60/23/29/571602329.db2.gz WLVOUDPLSOEFFG-WVQWTBLQSA-N 1 2 599.488 4.626 50 10 KJCALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000247961183 572250824 /nfs/dbraw/zinc/25/08/24/572250824.db2.gz DTAIXEYKHUWKQM-BTZRARBUSA-N 1 2 528.030 4.748 50 10 KJCALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000247961183 572250821 /nfs/dbraw/zinc/25/08/21/572250821.db2.gz DTAIXEYKHUWKQM-BTZRARBUSA-N 1 2 528.030 4.748 50 10 KJCALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000247961185 572250902 /nfs/dbraw/zinc/25/09/02/572250902.db2.gz DTAIXEYKHUWKQM-UKDVSSAZSA-N 1 2 528.030 4.748 50 10 KJCALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000247961185 572250899 /nfs/dbraw/zinc/25/08/99/572250899.db2.gz DTAIXEYKHUWKQM-UKDVSSAZSA-N 1 2 528.030 4.748 50 10 KJCALO COc1ccc([C@@H]2C[N@@H+](C)[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000248142402 572255275 /nfs/dbraw/zinc/25/52/75/572255275.db2.gz QVJRDTBWOVHLRN-GTKZSKITSA-N 1 2 570.092 4.626 50 10 KJCALO COc1ccc([C@@H]2C[N@H+](C)[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000248142402 572255274 /nfs/dbraw/zinc/25/52/74/572255274.db2.gz QVJRDTBWOVHLRN-GTKZSKITSA-N 1 2 570.092 4.626 50 10 KJCALO COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253399822 572284814 /nfs/dbraw/zinc/28/48/14/572284814.db2.gz DICIQFIBRCJSFL-HHHXNRCGSA-N 1 2 558.631 4.533 50 10 KJCALO COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253399824 572284862 /nfs/dbraw/zinc/28/48/62/572284862.db2.gz DICIQFIBRCJSFL-MHZLTWQESA-N 1 2 558.631 4.533 50 10 KJCALO COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253411581 572287657 /nfs/dbraw/zinc/28/76/57/572287657.db2.gz OUPQJHMMUPHDIV-HKBQPEDESA-N 1 2 670.759 4.936 50 10 KJCALO COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253411585 572287634 /nfs/dbraw/zinc/28/76/34/572287634.db2.gz OUPQJHMMUPHDIV-WJOKGBTCSA-N 1 2 670.759 4.936 50 10 KJCALO COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412684 572288060 /nfs/dbraw/zinc/28/80/60/572288060.db2.gz RSQLHOMFADUZDF-RUZDIDTESA-N 1 2 544.604 4.631 50 10 KJCALO COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412685 572288072 /nfs/dbraw/zinc/28/80/72/572288072.db2.gz RSQLHOMFADUZDF-VWLOTQADSA-N 1 2 544.604 4.631 50 10 KJCALO COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253413722 572288556 /nfs/dbraw/zinc/28/85/56/572288556.db2.gz VNQTUCXADLTIJN-JGCGQSQUSA-N 1 2 640.733 4.928 50 10 KJCALO COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253413725 572288579 /nfs/dbraw/zinc/28/85/79/572288579.db2.gz VNQTUCXADLTIJN-YTTGMZPUSA-N 1 2 640.733 4.928 50 10 KJCALO COC(=O)C[C@H](c1cccc2ccccc21)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253413992 572288707 /nfs/dbraw/zinc/28/87/07/572288707.db2.gz WDWFQRFQOAHRKL-HHHXNRCGSA-N 1 2 528.605 4.524 50 10 KJCALO COC(=O)C[C@@H](c1cccc2ccccc21)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253413993 572288668 /nfs/dbraw/zinc/28/86/68/572288668.db2.gz WDWFQRFQOAHRKL-MHZLTWQESA-N 1 2 528.605 4.524 50 10 KJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@H+]4CCO[C@@H](c5ccccc5)C4)c23)c(OC)c1OC ZINC000886025691 1066513780 /nfs/dbraw/zinc/51/37/80/1066513780.db2.gz VHISILCDWKYNJH-RUZDIDTESA-N 1 2 503.551 4.969 50 10 KJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4CCO[C@@H](c5ccccc5)C4)c23)c(OC)c1OC ZINC000886025691 1066513772 /nfs/dbraw/zinc/51/37/72/1066513772.db2.gz VHISILCDWKYNJH-RUZDIDTESA-N 1 2 503.551 4.969 50 10 KJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@H+]4CCO[C@H](c5ccccc5)C4)c23)c(OC)c1OC ZINC000886025692 1066513721 /nfs/dbraw/zinc/51/37/21/1066513721.db2.gz VHISILCDWKYNJH-VWLOTQADSA-N 1 2 503.551 4.969 50 10 KJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4CCO[C@H](c5ccccc5)C4)c23)c(OC)c1OC ZINC000886025692 1066513713 /nfs/dbraw/zinc/51/37/13/1066513713.db2.gz VHISILCDWKYNJH-VWLOTQADSA-N 1 2 503.551 4.969 50 10 KJCALO