smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCc1ccccc1COC(=O)N1CCN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)CC1 ZINC000013444520 562964000 /nfs/dbraw/zinc/96/40/00/562964000.db2.gz QGPSHWUWMGSFJB-UHFFFAOYSA-N 1 2 459.550 3.404 1 30 JGEFLO CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000013521025 562970807 /nfs/dbraw/zinc/97/08/07/562970807.db2.gz QZAKHVZDCIZWMH-UHFFFAOYSA-N 1 2 464.559 3.319 1 30 JGEFLO C=C1COc2ccc3c(c2OC1)NC(=O)[C@@]31C[C@@]23C[N@H+]4CCCC[C@]4(C[C@@H]2C1(C)C)C(=O)N3C ZINC000027075553 563038912 /nfs/dbraw/zinc/03/89/12/563038912.db2.gz CHACHUWMQLPAGP-CRERUNJKSA-N 1 2 463.578 3.089 1 30 JGEFLO C=C1COc2ccc3c(c2OC1)NC(=O)[C@@]31C[C@@]23C[N@@H+]4CCCC[C@]4(C[C@@H]2C1(C)C)C(=O)N3C ZINC000027075553 563038913 /nfs/dbraw/zinc/03/89/13/563038913.db2.gz CHACHUWMQLPAGP-CRERUNJKSA-N 1 2 463.578 3.089 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@H](C(=O)NO)CCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000028376137 563062740 /nfs/dbraw/zinc/06/27/40/563062740.db2.gz HTTGXWWZNURROV-VWNXMTODSA-N 1 2 483.590 3.112 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@H](C(=O)NO)CCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000028376137 563062741 /nfs/dbraw/zinc/06/27/41/563062741.db2.gz HTTGXWWZNURROV-VWNXMTODSA-N 1 2 483.590 3.112 1 30 JGEFLO COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CC[NH+](C)CC4)ccc2-3)cs1 ZINC000028642154 563072900 /nfs/dbraw/zinc/07/29/00/563072900.db2.gz YACXOXQTGJXYNX-UHFFFAOYSA-N 1 2 476.602 3.112 1 30 JGEFLO COCCOCC#Cc1cc(-c2[nH]nc3c2C(=O)c2cc(CN4CC[NH+](C)CC4)ccc2-3)cs1 ZINC000028642154 563072902 /nfs/dbraw/zinc/07/29/02/563072902.db2.gz YACXOXQTGJXYNX-UHFFFAOYSA-N 1 2 476.602 3.112 1 30 JGEFLO CCCCCCC[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC[NH+]1CCOCC1)[C@H](O)CS ZINC000034801680 563115624 /nfs/dbraw/zinc/11/56/24/563115624.db2.gz CISYKXQCUSYTKA-KMDXXIMOSA-N 1 2 499.762 3.157 1 30 JGEFLO CCCCCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC[NH+]1CCOCC1)[C@@H](O)CS ZINC000034801683 563115631 /nfs/dbraw/zinc/11/56/31/563115631.db2.gz CISYKXQCUSYTKA-SGNDLWITSA-N 1 2 499.762 3.157 1 30 JGEFLO C[N@H+](CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1 ZINC000038212508 563133265 /nfs/dbraw/zinc/13/32/65/563133265.db2.gz JJZWAMOLUCACLS-UHFFFAOYSA-N 1 2 490.608 3.121 1 30 JGEFLO C[N@@H+](CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1 ZINC000038212508 563133266 /nfs/dbraw/zinc/13/32/66/563133266.db2.gz JJZWAMOLUCACLS-UHFFFAOYSA-N 1 2 490.608 3.121 1 30 JGEFLO Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)cc(C)[nH+]1 ZINC000013490358 562969256 /nfs/dbraw/zinc/96/92/56/562969256.db2.gz FGGOECPJNJCERE-RTWAWAEBSA-N 1 2 484.553 3.029 1 30 JGEFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1 ZINC000014952282 563007327 /nfs/dbraw/zinc/00/73/27/563007327.db2.gz UJRBNGYJDIGSOL-UHFFFAOYSA-N 1 2 495.653 3.303 1 30 JGEFLO C[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)([NH2+]Cc1ccc2c(c1)OCO2)C(=O)NO ZINC000026658736 563032606 /nfs/dbraw/zinc/03/26/06/563032606.db2.gz DSBXKNRWNDALKK-XMMPIXPASA-N 1 2 484.530 3.035 1 30 JGEFLO [NH3+]CCCOc1ccc(C/C(=N/O)C(=O)NCCc2c[nH]c3ccccc23)cc1Br ZINC000028571384 563071039 /nfs/dbraw/zinc/07/10/39/563071039.db2.gz XRXNSMVGYQCJCL-OOAXWGSJSA-N 1 2 473.371 3.390 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@H](C(=O)NO)CCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000036351973 563127202 /nfs/dbraw/zinc/12/72/02/563127202.db2.gz HTTGXWWZNURROV-ISKFKSNPSA-N 1 2 483.590 3.112 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@H](C(=O)NO)CCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000036351973 563127203 /nfs/dbraw/zinc/12/72/03/563127203.db2.gz HTTGXWWZNURROV-ISKFKSNPSA-N 1 2 483.590 3.112 1 30 JGEFLO COc1ccc(-c2cn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c3nc[nH+]c(Nc4ccc(C#N)cc4)c23)cc1 ZINC000013809505 562995743 /nfs/dbraw/zinc/99/57/43/562995743.db2.gz IMZJOXYFDUDWHX-ALPMVPHJSA-N 1 2 457.490 3.361 1 30 JGEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](C#Cc2ccccc2)C1C(=O)OC[C@H](O)CO ZINC000026832312 563036395 /nfs/dbraw/zinc/03/63/95/563036395.db2.gz WNHTXFKIIFAXOV-KVMWSYRPSA-N 1 2 461.514 3.243 1 30 JGEFLO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12 ZINC000045245527 563181719 /nfs/dbraw/zinc/18/17/19/563181719.db2.gz RZCBPADGHYZXSD-ZDUSSCGKSA-N 1 2 471.338 3.437 1 30 JGEFLO COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCC[NH+]1CCOCC1 ZINC000049069683 563201097 /nfs/dbraw/zinc/20/10/97/563201097.db2.gz WAHFJOKEKUPLAO-KSEXSDGBSA-N 1 2 450.491 3.400 1 30 JGEFLO COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3C=C[NH+](C)C)C2)c1 ZINC000049694019 563203127 /nfs/dbraw/zinc/20/31/27/563203127.db2.gz GLWKWBJANRQKKO-NCUBBLFSSA-N 1 2 462.572 3.081 3 30 JGEFLO O=C(C#CCC[NH+]1CCOCC1)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000013682438 562984172 /nfs/dbraw/zinc/98/41/72/562984172.db2.gz JJHXVSSJRMTBMC-UHFFFAOYSA-N 1 2 454.893 3.225 1 30 JGEFLO COCCOCC#Cc1cc(-c2[nH]nc3c2Cc2ccc(CN4CC[NH+](C)CC4)cc2-3)cs1 ZINC000028642146 563072786 /nfs/dbraw/zinc/07/27/86/563072786.db2.gz BFOAUCMLYYUSJH-UHFFFAOYSA-N 1 2 462.619 3.471 1 30 JGEFLO COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(CN4CC[NH+](C)CC4)cc2-3)cs1 ZINC000028642146 563072787 /nfs/dbraw/zinc/07/27/87/563072787.db2.gz BFOAUCMLYYUSJH-UHFFFAOYSA-N 1 2 462.619 3.471 1 30 JGEFLO COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(C[NH+]4CCN(C)CC4)cc2-3)cs1 ZINC000028642146 563072788 /nfs/dbraw/zinc/07/27/88/563072788.db2.gz BFOAUCMLYYUSJH-UHFFFAOYSA-N 1 2 462.619 3.471 1 30 JGEFLO COCCOCC#Cc1cc(-c2[nH]nc3c2Cc2ccc(C[NH+]4CCN(C)CC4)cc2-3)cs1 ZINC000028642146 563072789 /nfs/dbraw/zinc/07/27/89/563072789.db2.gz BFOAUCMLYYUSJH-UHFFFAOYSA-N 1 2 462.619 3.471 1 30 JGEFLO Cc1ccc(NC(=S)N/N=C2/c3cc([N+](=O)[O-])ccc3N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000028651565 563073953 /nfs/dbraw/zinc/07/39/53/563073953.db2.gz COABPIFZLDXERW-GFMRDNFCSA-N 1 2 452.540 3.384 1 30 JGEFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@@H](O)c4cccc(C#N)c4)cc[nH]c3=O)[nH]c21 ZINC000028703510 563074987 /nfs/dbraw/zinc/07/49/87/563074987.db2.gz CUIKHKQELSFEHB-OAQYLSRUSA-N 1 2 451.490 3.430 1 30 JGEFLO COc1ccc(S(=O)(=O)NC2CCN(c3cc(C)[nH+]c(Nc4cccc(C#N)c4)n3)CC2)cc1 ZINC000045339062 563190997 /nfs/dbraw/zinc/19/09/97/563190997.db2.gz ZQXGUCOYTZVCDJ-UHFFFAOYSA-N 1 2 478.578 3.356 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000028355782 563061460 /nfs/dbraw/zinc/06/14/60/563061460.db2.gz VMEQJHZAHNCRQC-VWLOTQADSA-N 1 2 483.590 3.256 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000028355782 563061462 /nfs/dbraw/zinc/06/14/62/563061462.db2.gz VMEQJHZAHNCRQC-VWLOTQADSA-N 1 2 483.590 3.256 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@@H](C(=O)NO)CCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000034358451 563113359 /nfs/dbraw/zinc/11/33/59/563113359.db2.gz HTTGXWWZNURROV-LADGPHEKSA-N 1 2 483.590 3.112 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@@H](C(=O)NO)CCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000034358451 563113361 /nfs/dbraw/zinc/11/33/61/563113361.db2.gz HTTGXWWZNURROV-LADGPHEKSA-N 1 2 483.590 3.112 1 30 JGEFLO CCCCCCC[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC[NH+]1CCOCC1)[C@@H](O)CS ZINC000034801682 563115650 /nfs/dbraw/zinc/11/56/50/563115650.db2.gz CISYKXQCUSYTKA-HJOGWXRNSA-N 1 2 499.762 3.157 1 30 JGEFLO COc1cccc(-n2c3cc([C@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)ccc3n(C)c2=O)c1 ZINC000014955652 563007341 /nfs/dbraw/zinc/00/73/41/563007341.db2.gz AZZIYZHDQXWUCK-MHZLTWQESA-N 1 2 465.513 3.227 1 30 JGEFLO C(=NNC1=NCC2(CC2)CN1)c1c2ccccc2c(C=NNC2=[NH+]CC3(CC3)CN2)c2ccccc12 ZINC000027558983 563046612 /nfs/dbraw/zinc/04/66/12/563046612.db2.gz OUPCMLDBQJVYMZ-AWNSZPOUSA-N 1 2 478.604 3.319 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@@H](C(=O)NO)CCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000028376144 563062715 /nfs/dbraw/zinc/06/27/15/563062715.db2.gz HTTGXWWZNURROV-UPVQGACJSA-N 1 2 483.590 3.112 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@@H](C(=O)NO)CCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000028376144 563062717 /nfs/dbraw/zinc/06/27/17/563062717.db2.gz HTTGXWWZNURROV-UPVQGACJSA-N 1 2 483.590 3.112 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CC[N@@H+](C)C3)cc2)c2ccccc2n1 ZINC000028378528 563062836 /nfs/dbraw/zinc/06/28/36/563062836.db2.gz HUNBFLZYPNPINY-RUZDIDTESA-N 1 2 483.590 3.113 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CC[N@H+](C)C3)cc2)c2ccccc2n1 ZINC000028378528 563062837 /nfs/dbraw/zinc/06/28/37/563062837.db2.gz HUNBFLZYPNPINY-RUZDIDTESA-N 1 2 483.590 3.113 1 30 JGEFLO COCCOCC#Cc1cc(-c2[nH]nc3c2Cc2cc(CN4CC[NH+](C)CC4)ccc2-3)cs1 ZINC000028641974 563072686 /nfs/dbraw/zinc/07/26/86/563072686.db2.gz RCYHOLUDUHCVPD-UHFFFAOYSA-N 1 2 462.619 3.471 1 30 JGEFLO COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CC[NH+](C)CC4)ccc2-3)cs1 ZINC000028641974 563072687 /nfs/dbraw/zinc/07/26/87/563072687.db2.gz RCYHOLUDUHCVPD-UHFFFAOYSA-N 1 2 462.619 3.471 1 30 JGEFLO COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(C[NH+]4CCN(C)CC4)ccc2-3)cs1 ZINC000028641974 563072688 /nfs/dbraw/zinc/07/26/88/563072688.db2.gz RCYHOLUDUHCVPD-UHFFFAOYSA-N 1 2 462.619 3.471 1 30 JGEFLO COCCOCC#Cc1cc(-c2[nH]nc3c2Cc2cc(C[NH+]4CCN(C)CC4)ccc2-3)cs1 ZINC000028641974 563072689 /nfs/dbraw/zinc/07/26/89/563072689.db2.gz RCYHOLUDUHCVPD-UHFFFAOYSA-N 1 2 462.619 3.471 1 30 JGEFLO Cc1cc2c(nc[nH+]c2N2CCN(C(=NC#N)Nc3cccc(Br)c3)[C@@H](C)C2)[nH]1 ZINC000045260194 563183136 /nfs/dbraw/zinc/18/31/36/563183136.db2.gz XTTGFHVGRVSEQJ-AWEZNQCLSA-N 1 2 453.348 3.298 1 30 JGEFLO COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CC[NH+]1CCOCC1 ZINC000049068553 563200985 /nfs/dbraw/zinc/20/09/85/563200985.db2.gz NWKUBQMZZLURDS-UCQKPKSFSA-N 1 2 450.491 3.318 1 30 JGEFLO O=C1C(=NN2C(=S)N=NC2c2ccncc2)c2cc(Cl)ccc2N1C[NH+]1CCCCC1 ZINC000006018571 562936365 /nfs/dbraw/zinc/93/63/65/562936365.db2.gz HOOPXKBLUIMULK-ITYLOYPMSA-N 1 2 453.959 3.325 1 30 JGEFLO COc1cc2c(cc1OCCn1cc[nH+]c1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475669 562967055 /nfs/dbraw/zinc/96/70/55/562967055.db2.gz JXNUWKALOKMIDN-UHFFFAOYSA-N 1 2 498.547 3.140 1 30 JGEFLO Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2F)C(=O)c2c[nH]cn2)Cc2cc(C#N)ccc21 ZINC000028815972 563079424 /nfs/dbraw/zinc/07/94/24/563079424.db2.gz MXMPCSIZBFAFNN-NRFANRHFSA-N 1 2 469.524 3.428 1 30 JGEFLO Cc1cc(C(=O)N(CC(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)no1 ZINC000028815932 563079448 /nfs/dbraw/zinc/07/94/48/563079448.db2.gz PQPUUXDJALOYFP-HXUWFJFHSA-N 1 2 490.564 3.004 1 30 JGEFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4ccccc4C#N)cc[nH]c3=O)[nH]c21 ZINC000028893804 563085527 /nfs/dbraw/zinc/08/55/27/563085527.db2.gz JBAUWQHJKLLLCS-IBGZPJMESA-N 1 2 465.517 3.300 1 30 JGEFLO N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCNC(=O)Cc1c[nH+]cn1C2 ZINC000029487999 563105679 /nfs/dbraw/zinc/10/56/79/563105679.db2.gz XOFBXIHLMNJMOE-UHFFFAOYSA-N 1 2 451.486 3.151 1 30 JGEFLO COc1ccc2[nH+]c3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)N=C(N)N)cc3)c2c1 ZINC000031872600 563108821 /nfs/dbraw/zinc/10/88/21/563108821.db2.gz WVIUXTCGGOVNHQ-UHFFFAOYSA-N 1 2 466.479 3.011 1 30 JGEFLO C=C(C)C(=O)OCCN1C(=O)c2ccccc2[C@]1([NH2+][C@@H](CO)[C@@H](O)c1ccccc1)c1ccccc1 ZINC000040567620 563146102 /nfs/dbraw/zinc/14/61/02/563146102.db2.gz WXRBVJFGGFIGTQ-ZEZDXWPOSA-N 1 2 486.568 3.147 1 30 JGEFLO O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=[NH+]\OCCN1CCOCC1 ZINC000040957886 563161185 /nfs/dbraw/zinc/16/11/85/563161185.db2.gz UGTHWSAQVSKSJW-OQBIKMBDSA-N 1 2 469.339 3.291 1 30 JGEFLO C[C@H](NC=CC=[NH+][C@@H](C)C(=O)OCOCc1ccccc1)C(=O)OCOCc1ccccc1 ZINC000045337755 563190600 /nfs/dbraw/zinc/19/06/00/563190600.db2.gz CLPJVQGWCCOULZ-XOZZXBRXSA-N 1 2 454.523 3.373 1 30 JGEFLO CCOc1ncccc1COC(=O)N1CCN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)CC1 ZINC000026173066 563023457 /nfs/dbraw/zinc/02/34/57/563023457.db2.gz QRZPLNXYFZWRNQ-UHFFFAOYSA-N 1 2 460.538 3.051 1 30 JGEFLO Cc1ccn(/N=C/Cc2cccc(C(F)(F)F)c2)c(=O)c1CC(=O)NCc1ccc(N)[nH+]c1 ZINC000029040404 563091419 /nfs/dbraw/zinc/09/14/19/563091419.db2.gz KPFZIDPHTLXIGH-OOEWDAAOSA-N 1 2 457.456 3.088 1 30 JGEFLO CN1C(=O)CNC(=O)Cc2c[nH+]cn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc1c3c2 ZINC000029476213 563104932 /nfs/dbraw/zinc/10/49/32/563104932.db2.gz QJAYXHNDUQQSPN-UHFFFAOYSA-N 1 2 451.486 3.384 1 30 JGEFLO CCCCCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC[NH+]1CCOCC1)[C@H](O)CS ZINC000034801681 563115621 /nfs/dbraw/zinc/11/56/21/563115621.db2.gz CISYKXQCUSYTKA-TZRRMPRUSA-N 1 2 499.762 3.157 1 30 JGEFLO COc1ccc(/C=C2\C[NH2+]C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000039326809 563136627 /nfs/dbraw/zinc/13/66/27/563136627.db2.gz JIHYVZVQZWVCJH-JYFOCSDGSA-N 1 2 455.507 3.378 1 30 JGEFLO CCOc1ccc(-c2cn([C@@H]3OC[C@@H](O)[C@H]3O)c3nc[nH+]c(Nc4ccc(C#N)cc4)c23)cc1 ZINC000013674249 562983068 /nfs/dbraw/zinc/98/30/68/562983068.db2.gz IUJNAYWEKJFNKC-QFZWGZQFSA-N 1 2 457.490 3.363 1 30 JGEFLO C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)([NH2+]CCc1ccccc1)C(=O)NO ZINC000026653082 563032276 /nfs/dbraw/zinc/03/22/76/563032276.db2.gz IXBLAZNLURBEMT-DEOSSOPVSA-N 1 2 454.548 3.349 1 30 JGEFLO Cn1cnc(C(=O)N(Cc2ccccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cn(C)c[nH+]3)C2)c1 ZINC000028821882 563080817 /nfs/dbraw/zinc/08/08/17/563080817.db2.gz CIMOSLWAYIUMRZ-HSZRJFAPSA-N 1 2 483.551 3.438 1 30 JGEFLO CS(=O)(=O)CCCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CCCCC#N)c1=O ZINC000038142816 563131494 /nfs/dbraw/zinc/13/14/94/563131494.db2.gz JNROHRCZJFUTNE-UHFFFAOYSA-N 1 2 465.579 3.330 1 30 JGEFLO O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC[NH+](C2CC2)CC1 ZINC000045258021 563182885 /nfs/dbraw/zinc/18/28/85/563182885.db2.gz UFDRBHXMFJJJFE-UHFFFAOYSA-N 1 2 450.944 3.408 1 30 JGEFLO CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](CCCOc3ccccc3)CC2)cc1 ZINC000013521052 562970762 /nfs/dbraw/zinc/97/07/62/562970762.db2.gz WWVKBGIBCFSFOJ-UHFFFAOYSA-N 1 2 490.622 3.448 1 30 JGEFLO CCS(=O)(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815805 563079387 /nfs/dbraw/zinc/07/93/87/563079387.db2.gz YHHHMRILIVTDFZ-NRFANRHFSA-N 1 2 467.570 3.214 1 30 JGEFLO Cn1cnc(C(=O)N(Cc2ccccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cn(C)c[nH+]3)C2)c1 ZINC000028821881 563080803 /nfs/dbraw/zinc/08/08/03/563080803.db2.gz CIMOSLWAYIUMRZ-QHCPKHFHSA-N 1 2 483.551 3.438 1 30 JGEFLO C=C(CC)C(=O)c1ccc(OCC(=O)NC2CC[NH+](CC(=O)OC)CC2)c(Cl)c1Cl ZINC000040935738 563157850 /nfs/dbraw/zinc/15/78/50/563157850.db2.gz DEXDHIPKZYRICT-UHFFFAOYSA-N 1 2 457.354 3.275 1 30 JGEFLO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc[nH+]c(N)c1)C3 ZINC000085594105 560064664 /nfs/dbraw/zinc/06/46/64/560064664.db2.gz MGRRETVVEZALKL-KYTVRQNUSA-N 1 2 480.517 3.200 1 30 biogenic,in-vitro JGEFLO Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc[nH+]c(N)c1)C3 ZINC000085594105 560064666 /nfs/dbraw/zinc/06/46/66/560064666.db2.gz MGRRETVVEZALKL-KYTVRQNUSA-N 1 2 480.517 3.200 1 30 biogenic,in-vitro JGEFLO O=C1c2[nH]cc3c2C(=[NH+]CC3)C2=C1NCCc1cc(Br)c(O)c(Br)c12 ZINC000001618509 562921603 /nfs/dbraw/zinc/92/16/03/562921603.db2.gz WLSLCUCNBRINFC-UHFFFAOYSA-N 1 2 463.129 3.344 1 30 JGEFLO CC(C)CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013521097 562970878 /nfs/dbraw/zinc/97/08/78/562970878.db2.gz CXFQYPXLXLPGNM-UHFFFAOYSA-N 1 2 460.596 3.425 1 30 JGEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](C#Cc2ccccc2)C1C(=O)OC[C@H](O)CO ZINC000026832308 563036366 /nfs/dbraw/zinc/03/63/66/563036366.db2.gz WNHTXFKIIFAXOV-DKXKJSFHSA-N 1 2 461.514 3.243 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CC[N@@H+](C)C3)cc2)c2ccccc2n1 ZINC000028378522 563062773 /nfs/dbraw/zinc/06/27/73/563062773.db2.gz HUNBFLZYPNPINY-VWLOTQADSA-N 1 2 483.590 3.113 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CC[N@H+](C)C3)cc2)c2ccccc2n1 ZINC000028378522 563062774 /nfs/dbraw/zinc/06/27/74/563062774.db2.gz HUNBFLZYPNPINY-VWLOTQADSA-N 1 2 483.590 3.113 1 30 JGEFLO C=CCNC(=O)[C@@]1(N(CCCn2cc[nH+]c2)C(=O)c2cccnc2)CCCc2cc(OC)ccc21 ZINC000028953448 563087919 /nfs/dbraw/zinc/08/79/19/563087919.db2.gz VJGLKLNMMXLCDZ-HHHXNRCGSA-N 1 2 473.577 3.353 1 30 JGEFLO Nc1[nH+]ccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1C#CCO ZINC000040392028 563137935 /nfs/dbraw/zinc/13/79/35/563137935.db2.gz YGIKASJZAAKZHE-UHFFFAOYSA-N 1 2 488.450 3.481 1 30 JGEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000045352523 563191999 /nfs/dbraw/zinc/19/19/99/563191999.db2.gz SUMGTNPLBQXBDN-HWKANZROSA-N 1 2 464.595 3.467 1 30 JGEFLO COc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccc(-c4ccccn4)cc3)CC2)cc1 ZINC000003820514 562929368 /nfs/dbraw/zinc/92/93/68/562929368.db2.gz UYOSMJLYSRXRLI-UHFFFAOYSA-N 1 2 481.574 3.071 1 30 JGEFLO CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccc(OC)cc3)CC2)cc1 ZINC000013521044 562970810 /nfs/dbraw/zinc/97/08/10/562970810.db2.gz NAXMTMYDSBOGMZ-UHFFFAOYSA-N 1 2 476.595 3.188 1 30 JGEFLO O=C(C#CCC[NH+]1CCOCC1)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Br)c1 ZINC000013682441 562984221 /nfs/dbraw/zinc/98/42/21/562984221.db2.gz DPNQFVJNRXPIOB-UHFFFAOYSA-N 1 2 499.344 3.334 1 30 JGEFLO C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccc1 ZINC000028355303 563061310 /nfs/dbraw/zinc/06/13/10/563061310.db2.gz GSZHIOCIMUCGFD-QFIPXVFZSA-N 1 2 461.591 3.490 1 30 JGEFLO CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC[NH+]3CCN(c4ccccc4)CC3)nn2)O1 ZINC000040414225 563141215 /nfs/dbraw/zinc/14/12/15/563141215.db2.gz YZGIRMCIXZAKAH-JUIYCPNDSA-N 1 2 492.668 3.111 1 30 JGEFLO Cc1cc(N2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)nc(Nc2cccc(C#N)c2)[nH+]1 ZINC000045187697 563174531 /nfs/dbraw/zinc/17/45/31/563174531.db2.gz NSEFHCPFSUVIER-UHFFFAOYSA-N 1 2 466.542 3.487 1 30 JGEFLO O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(COc2cc[nH+]c3ccccc32)cc1 ZINC000013587712 562977221 /nfs/dbraw/zinc/97/72/21/562977221.db2.gz KCZGFJPNYDYQHF-UNMCSNQZSA-N 1 2 488.544 3.132 1 30 JGEFLO CN1Cc2cccnc2[C@H]([NH+]2CCN(C(=NCc3ccncc3)NC#N)CC2)c2ccc(Cl)cc21 ZINC000013912215 563004501 /nfs/dbraw/zinc/00/45/01/563004501.db2.gz ZMAIYSCOFUTXQH-RUZDIDTESA-N 1 2 487.011 3.414 1 30 JGEFLO CN1CCCN=C1NN=Cc1c2ccccc2c(C=NNC2=[NH+]CCCN2C)c2ccccc12 ZINC000027560539 563046830 /nfs/dbraw/zinc/04/68/30/563046830.db2.gz JQLULFMHPRYPSR-YAGSLNJISA-N 1 2 454.582 3.223 1 30 JGEFLO C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccc1 ZINC000028355310 563061369 /nfs/dbraw/zinc/06/13/69/563061369.db2.gz GSZHIOCIMUCGFD-JOCHJYFZSA-N 1 2 461.591 3.490 1 30 JGEFLO COc1ccc(CCNC(=O)/C(Cc2cc(Cl)cc(Cl)c2OCCC[NH3+])=N\O)cc1 ZINC000028571751 563071089 /nfs/dbraw/zinc/07/10/89/563071089.db2.gz AJRULUBOGXXNSP-XHPQRKPJSA-N 1 2 454.354 3.461 1 30 JGEFLO COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CC[NH+]1CCN(C)CC1 ZINC000049112784 563202523 /nfs/dbraw/zinc/20/25/23/563202523.db2.gz UOLWAWYOIVYEAT-IWIPYMOSSA-N 1 2 463.534 3.233 1 30 JGEFLO COc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3C=C[NH+](C)C)C2)c1 ZINC000049694018 563203121 /nfs/dbraw/zinc/20/31/21/563203121.db2.gz GLWKWBJANRQKKO-KSEUIEODSA-N 1 2 462.572 3.081 3 30 JGEFLO CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3cccc(OC)c3)CC2)cc1 ZINC000013521106 562970881 /nfs/dbraw/zinc/97/08/81/562970881.db2.gz ZBDXZEGIXHCDMC-UHFFFAOYSA-N 1 2 476.595 3.188 1 30 JGEFLO C[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)([NH2+]CCc1ccccc1)C(=O)NO ZINC000026653087 563032258 /nfs/dbraw/zinc/03/22/58/563032258.db2.gz IXBLAZNLURBEMT-XMMPIXPASA-N 1 2 454.548 3.349 1 30 JGEFLO C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)([NH2+]Cc1ccc2c(c1)OCO2)C(=O)NO ZINC000026658730 563032626 /nfs/dbraw/zinc/03/26/26/563032626.db2.gz DSBXKNRWNDALKK-DEOSSOPVSA-N 1 2 484.530 3.035 1 30 JGEFLO Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2F)C(=O)c2c[nH]cn2)Cc2cc(C#N)ccc21 ZINC000028815974 563079458 /nfs/dbraw/zinc/07/94/58/563079458.db2.gz MXMPCSIZBFAFNN-OAQYLSRUSA-N 1 2 469.524 3.428 1 30 JGEFLO C=CCNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061906193 563210446 /nfs/dbraw/zinc/21/04/46/563210446.db2.gz DOFMMPLFFIKRBI-XZOQPEGZSA-N 1 2 456.550 3.483 3 30 JGEFLO C=CCNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061906193 563210447 /nfs/dbraw/zinc/21/04/47/563210447.db2.gz DOFMMPLFFIKRBI-XZOQPEGZSA-N 1 2 456.550 3.483 3 30 JGEFLO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc[nH+]c(N)c1)C3 ZINC000085594106 560064605 /nfs/dbraw/zinc/06/46/05/560064605.db2.gz MGRRETVVEZALKL-XMERXJNXSA-N 1 2 480.517 3.200 1 30 biogenic,in-vitro JGEFLO Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc[nH+]c(N)c1)C3 ZINC000085594106 560064607 /nfs/dbraw/zinc/06/46/07/560064607.db2.gz MGRRETVVEZALKL-XMERXJNXSA-N 1 2 480.517 3.200 1 30 biogenic,in-vitro JGEFLO CN(c1c(C(=O)NO)cnc2ccccc21)S(=O)(=O)c1ccc(Oc2cc[nH+]cc2)cc1 ZINC000013489441 562968722 /nfs/dbraw/zinc/96/87/22/562968722.db2.gz RAOAFDPXSFVLJD-UHFFFAOYSA-N 1 2 450.476 3.366 1 30 JGEFLO COc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccc4ccccc4c3)CC2)cc1 ZINC000013520969 562970790 /nfs/dbraw/zinc/97/07/90/562970790.db2.gz GNNAXEPAOIUDTH-UHFFFAOYSA-N 1 2 454.548 3.162 1 30 JGEFLO CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000013521060 562970801 /nfs/dbraw/zinc/97/08/01/562970801.db2.gz GMRJGTBNERTZIB-UHFFFAOYSA-N 1 2 476.595 3.058 1 30 JGEFLO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@H+](CCc2ccccc2)C1 ZINC000013918413 563004744 /nfs/dbraw/zinc/00/47/44/563004744.db2.gz HWHPDVBHRDRARO-NAKRPHOHSA-N 1 2 480.653 3.149 1 30 JGEFLO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@@H+](CCc2ccccc2)C1 ZINC000013918413 563004745 /nfs/dbraw/zinc/00/47/45/563004745.db2.gz HWHPDVBHRDRARO-NAKRPHOHSA-N 1 2 480.653 3.149 1 30 JGEFLO COc1cccc(-n2c3cc([C@@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)ccc3n(C)c2=O)c1 ZINC000014955656 563007444 /nfs/dbraw/zinc/00/74/44/563007444.db2.gz AZZIYZHDQXWUCK-HHHXNRCGSA-N 1 2 465.513 3.227 1 30 JGEFLO C(=NNC1=NCCCCN1)c1c2ccccc2c(C=NNC2=[NH+]CCCCN2)c2ccccc12 ZINC000027559564 563046753 /nfs/dbraw/zinc/04/67/53/563046753.db2.gz PMZPOOOJCNMTGY-LTTYKRRRSA-N 1 2 454.582 3.319 1 30 JGEFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCN2C=CC(=O)C(CC)(CC)C2=O)CC1 ZINC000027981964 563053561 /nfs/dbraw/zinc/05/35/61/563053561.db2.gz BEWULHNZVLWXHF-UHFFFAOYSA-N 1 2 483.609 3.169 1 30 JGEFLO Cc1cc(C(=O)N(CC(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)no1 ZINC000028815930 563079434 /nfs/dbraw/zinc/07/94/34/563079434.db2.gz PQPUUXDJALOYFP-FQEVSTJZSA-N 1 2 490.564 3.004 1 30 JGEFLO CO/N=C/COc1ccc(C[NH+]2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F ZINC000028884151 563084863 /nfs/dbraw/zinc/08/48/63/563084863.db2.gz FQWJOAGZEYMASE-YLKCYHHESA-N 1 2 485.487 3.477 1 30 JGEFLO C=CCNC(=O)[C@]1(N(CCCn2cc[nH+]c2)C(=O)c2cccnc2)CCCc2cc(OC)ccc21 ZINC000028953446 563087913 /nfs/dbraw/zinc/08/79/13/563087913.db2.gz VJGLKLNMMXLCDZ-MHZLTWQESA-N 1 2 473.577 3.353 1 30 JGEFLO C=C(C)C(=O)OCCN1C(=O)c2ccccc2[C@@]1([NH2+][C@@H](CO)[C@@H](O)c1ccccc1)c1ccccc1 ZINC000040567622 563146132 /nfs/dbraw/zinc/14/61/32/563146132.db2.gz WXRBVJFGGFIGTQ-QXTIUPHPSA-N 1 2 486.568 3.147 1 30 JGEFLO CCN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@H](CO)c1ccc(F)cc1 ZINC000058584077 563208001 /nfs/dbraw/zinc/20/80/01/563208001.db2.gz FVOUGNPGWVEFME-VMOHIOPYSA-N 1 2 463.513 3.211 1 30 JGEFLO C[NH+]1CCN(c2cc(OCc3cccnc3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1 ZINC000014956195 563007655 /nfs/dbraw/zinc/00/76/55/563007655.db2.gz XSCQIPZGJIMTHZ-UHFFFAOYSA-N 1 2 478.944 3.371 1 30 JGEFLO CN1Cc2cccnc2[C@@H]([NH+]2CCN(C(=NCc3ccncc3)NC#N)CC2)c2ccc(Cl)cc21 ZINC000026574416 563030297 /nfs/dbraw/zinc/03/02/97/563030297.db2.gz ZMAIYSCOFUTXQH-VWLOTQADSA-N 1 2 487.011 3.414 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000028355775 563061407 /nfs/dbraw/zinc/06/14/07/563061407.db2.gz VMEQJHZAHNCRQC-RUZDIDTESA-N 1 2 483.590 3.256 1 30 JGEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000028355775 563061408 /nfs/dbraw/zinc/06/14/08/563061408.db2.gz VMEQJHZAHNCRQC-RUZDIDTESA-N 1 2 483.590 3.256 1 30 JGEFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@H](O)c4cccc(C#N)c4)cc[nH]c3=O)[nH]c21 ZINC000028703512 563074944 /nfs/dbraw/zinc/07/49/44/563074944.db2.gz CUIKHKQELSFEHB-NRFANRHFSA-N 1 2 451.490 3.430 1 30 JGEFLO CCS(=O)(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815807 563079320 /nfs/dbraw/zinc/07/93/20/563079320.db2.gz YHHHMRILIVTDFZ-OAQYLSRUSA-N 1 2 467.570 3.214 1 30 JGEFLO CC(C)[N@H+](C)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO ZINC000029039838 563091323 /nfs/dbraw/zinc/09/13/23/563091323.db2.gz ADRWSFRHTJKETB-IBGZPJMESA-N 1 2 489.516 3.478 1 30 JGEFLO CC(C)[N@@H+](C)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO ZINC000029039838 563091324 /nfs/dbraw/zinc/09/13/24/563091324.db2.gz ADRWSFRHTJKETB-IBGZPJMESA-N 1 2 489.516 3.478 1 30 JGEFLO