smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCCn1cc[nH+]c1)C1CCCCC1 ZINC000003819924 562929236 /nfs/dbraw/zinc/92/92/36/562929236.db2.gz KIRKAEODFOWBCH-UHFFFAOYSA-N 2 2 461.570 4.328 1 0 JIAFLP C[N@@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCCn1cc[nH+]c1)C1CCCCC1 ZINC000003819924 562929238 /nfs/dbraw/zinc/92/92/38/562929238.db2.gz KIRKAEODFOWBCH-UHFFFAOYSA-N 2 2 461.570 4.328 1 0 JIAFLP COc1cc2c(cc1OCC[NH+]1CCCC1)[nH+]cc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040933471 563156821 /nfs/dbraw/zinc/15/68/21/563156821.db2.gz SMBVPEJHNHXILB-UHFFFAOYSA-N 2 2 458.921 4.353 1 0 JIAFLP Cn1nc(-c2cccc(C[NH2+][C@@H]3CCc4ccc(O)cc43)c2)c2c[nH+]c(NCCC[NH+]3CCCC3)nc21 ZINC000045210119 563179224 /nfs/dbraw/zinc/17/92/24/563179224.db2.gz XBPSQTPLLIVDEH-AREMUKBSSA-N 3 2 497.647 4.411 1 0 JIAFLP CCCNc1ccc2nccc(CC[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045334674 563189644 /nfs/dbraw/zinc/18/96/44/563189644.db2.gz ROICBOHUJVGVEE-UHFFFAOYSA-N 2 2 490.677 4.293 1 0 JIAFLP C[NH+]1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000001536411 562920561 /nfs/dbraw/zinc/92/05/61/562920561.db2.gz TWGGDUAUQDVEQJ-UHFFFAOYSA-N 2 2 466.727 4.102 1 0 JIAFLP C[NH+]1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000001536411 562920562 /nfs/dbraw/zinc/92/05/62/562920562.db2.gz TWGGDUAUQDVEQJ-UHFFFAOYSA-N 2 2 466.727 4.102 1 0 JIAFLP Cn1c(Cc2ccc(C(N)=[NH2+])cc2)[nH+]c2cc(NS(=O)(=O)c3cccc4ccccc43)ccc21 ZINC000013473163 562966189 /nfs/dbraw/zinc/96/61/89/562966189.db2.gz YUVVFFWEIJRBBC-UHFFFAOYSA-N 2 2 469.570 4.402 1 0 JIAFLP CCOC(=O)[C@H](CCSC)NC(=O)c1ccc(C[NH2+]Cc2c[nH+]c[nH]2)cc1-c1ccccc1C ZINC000013533224 562972368 /nfs/dbraw/zinc/97/23/68/562972368.db2.gz WIQOFQRWRAGRSV-DEOSSOPVSA-N 2 2 480.634 4.090 1 0 JIAFLP C[NH+](C)C[C@H]1CCC[N@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)c[nH+]c4c3)cc2=O)C1 ZINC000013975056 563004825 /nfs/dbraw/zinc/00/48/25/563004825.db2.gz VXURXFPUZVZOQH-HSZRJFAPSA-N 3 2 469.633 4.494 1 0 JIAFLP C[NH+](C)C[C@H]1CCC[N@@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)c[nH+]c4c3)cc2=O)C1 ZINC000013975056 563004827 /nfs/dbraw/zinc/00/48/27/563004827.db2.gz VXURXFPUZVZOQH-HSZRJFAPSA-N 3 2 469.633 4.494 1 0 JIAFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccccc1 ZINC000027635447 563047816 /nfs/dbraw/zinc/04/78/16/563047816.db2.gz HZVRWUILLPQCFM-UHFFFAOYSA-N 2 2 466.029 4.128 1 0 JIAFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccccc1 ZINC000027635447 563047817 /nfs/dbraw/zinc/04/78/17/563047817.db2.gz HZVRWUILLPQCFM-UHFFFAOYSA-N 2 2 466.029 4.128 1 0 JIAFLP CN1CC[NH+]([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(N)cc2)CC1 ZINC000028646246 563073364 /nfs/dbraw/zinc/07/33/64/563073364.db2.gz RKFYMGYINDCBFS-HKBQPEDESA-N 2 2 485.720 4.351 1 0 JIAFLP Cc1ccc(O)c(Cn2c3cc([C@H](O)c4ccccc4)ccc3[nH+]c2NC2CC[NH+](C)CC2)n1 ZINC000029134403 563097885 /nfs/dbraw/zinc/09/78/85/563097885.db2.gz HEVLJVLIRXCCAT-AREMUKBSSA-N 2 2 457.578 4.081 1 0 JIAFLP C[C@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1ccc(C[NH3+])cc1 ZINC000036330441 563126029 /nfs/dbraw/zinc/12/60/29/563126029.db2.gz CWDMNHRPPUTQRX-NDEPHWFRSA-N 2 2 467.573 4.265 1 0 JIAFLP C[C@@]1(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC[N@@H+]1Cc1ccc(OC(F)(F)F)cc1 ZINC000061905801 563210384 /nfs/dbraw/zinc/21/03/84/563210384.db2.gz OKJNREWLJNNZTL-DEOSSOPVSA-N 2 2 461.528 4.330 3 0 JIAFLP C[C@@]1(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC[N@H+]1Cc1ccc(OC(F)(F)F)cc1 ZINC000061905801 563210385 /nfs/dbraw/zinc/21/03/85/563210385.db2.gz OKJNREWLJNNZTL-DEOSSOPVSA-N 2 2 461.528 4.330 3 0 JIAFLP CN(CCC[NH+](C)C)c1cc(Oc2ccc(-n3cc[nH+]c3)cc2)nc(Cc2ccc3c(c2)OCO3)n1 ZINC000028709542 563075979 /nfs/dbraw/zinc/07/59/79/563075979.db2.gz GQYFOXVFQHETME-UHFFFAOYSA-N 2 2 486.576 4.162 1 0 JIAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3ccc(Cl)cc3)CC1=O)C2 ZINC000036126704 563122536 /nfs/dbraw/zinc/12/25/36/563122536.db2.gz GIRWMBVCAVUZRN-SANMLTNESA-N 2 2 454.058 4.426 1 0 JIAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3ccc(Cl)cc3)CC1=O)C2 ZINC000036126704 563122537 /nfs/dbraw/zinc/12/25/37/563122537.db2.gz GIRWMBVCAVUZRN-SANMLTNESA-N 2 2 454.058 4.426 1 0 JIAFLP C[C@@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1ccc(C[NH3+])cc1 ZINC000036330442 563126017 /nfs/dbraw/zinc/12/60/17/563126017.db2.gz CWDMNHRPPUTQRX-MUUNZHRXSA-N 2 2 467.573 4.265 1 0 JIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CCOc4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000045231396 563181473 /nfs/dbraw/zinc/18/14/73/563181473.db2.gz MFVJARKJEBVSFF-VWLOTQADSA-N 2 2 489.538 4.429 1 0 JIAFLP C[NH+](C)C12C[C@H](OC(=O)C[NH+]3CCC(O)CC3)C([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 ZINC000058538609 563207091 /nfs/dbraw/zinc/20/70/91/563207091.db2.gz PZDNXCCXVDVOLA-CIVVDIMJSA-N 2 2 462.634 4.037 1 0 JIAFLP C[NH+]1CCC=C(c2nsnc2SCCCCSc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000001536412 562920583 /nfs/dbraw/zinc/92/05/83/562920583.db2.gz FZJWOIXDECHTKC-UHFFFAOYSA-N 2 2 480.754 4.492 1 0 JIAFLP C[NH+]1CCC=C(c2nsnc2SCCCCSc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000001536412 562920585 /nfs/dbraw/zinc/92/05/85/562920585.db2.gz FZJWOIXDECHTKC-UHFFFAOYSA-N 2 2 480.754 4.492 1 0 JIAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3cccc(Cl)c3)CC1=O)C2 ZINC000028649135 563073650 /nfs/dbraw/zinc/07/36/50/563073650.db2.gz AFQWTQIBSNHRRF-SANMLTNESA-N 2 2 454.058 4.426 1 0 JIAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3cccc(Cl)c3)CC1=O)C2 ZINC000028649135 563073651 /nfs/dbraw/zinc/07/36/51/563073651.db2.gz AFQWTQIBSNHRRF-SANMLTNESA-N 2 2 454.058 4.426 1 0 JIAFLP O=C(CCC[NH+]1CCOCC1)c1ccc2oc3ccc(C(=O)CCC[NH+]4CCOCC4)cc3c2c1 ZINC000039208144 563136418 /nfs/dbraw/zinc/13/64/18/563136418.db2.gz UHCRFLYKHXRLRI-UHFFFAOYSA-N 2 2 478.589 4.176 1 0 JIAFLP O[C@@H]1C[C@H]2CCC[N@H+](C/C=C/I)[C@@H]2C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000053156943 563205061 /nfs/dbraw/zinc/20/50/61/563205061.db2.gz CBDLIWLUTNCDTQ-WMCIRHBQSA-N 2 2 480.434 4.419 1 0 JIAFLP O[C@@H]1C[C@H]2CCC[N@@H+](C/C=C/I)[C@@H]2C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000053156943 563205062 /nfs/dbraw/zinc/20/50/62/563205062.db2.gz CBDLIWLUTNCDTQ-WMCIRHBQSA-N 2 2 480.434 4.419 1 0 JIAFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)C1CCCCC1 ZINC000027644017 563048198 /nfs/dbraw/zinc/04/81/98/563048198.db2.gz XOQQNLADSWFUQE-UHFFFAOYSA-N 2 2 472.077 4.394 1 0 JIAFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)C1CCCCC1 ZINC000027644017 563048199 /nfs/dbraw/zinc/04/81/99/563048199.db2.gz XOQQNLADSWFUQE-UHFFFAOYSA-N 2 2 472.077 4.394 1 0 JIAFLP COc1ccc2ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000038751825 563135355 /nfs/dbraw/zinc/13/53/55/563135355.db2.gz YHBUEENPMAAIGP-UHFFFAOYSA-N 2 2 498.052 4.133 1 0 JIAFLP C[NH+](C)C12C[C@@H](OC(=O)C[NH+]3CCC(O)CC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 ZINC000040917541 563155883 /nfs/dbraw/zinc/15/58/83/563155883.db2.gz PZDNXCCXVDVOLA-IEVNGSTESA-N 2 2 462.634 4.037 1 0 JIAFLP CCc1ccc(-c2nc(C[NH+]3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)c(C)o2)cc1 ZINC000004101464 523858782 /nfs/dbraw/zinc/85/87/82/523858782.db2.gz BYKUNCNAAUUATE-UHFFFAOYSA-N 2 2 473.621 4.168 3 0 JIAFLP Cn1nc(-c2ccc(C[NH2+][C@@H]3CCc4ccc(O)cc43)cc2)c2c[nH+]c(NCCC[NH+]3CCCC3)nc21 ZINC000045200994 563177926 /nfs/dbraw/zinc/17/79/26/563177926.db2.gz KMAAYVDTQGBSLZ-AREMUKBSSA-N 3 2 497.647 4.411 1 0 JIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CCOc4ccccc4C(F)(F)F)CC3)c2c1 ZINC000045201416 563178167 /nfs/dbraw/zinc/17/81/67/563178167.db2.gz JHDGISUUXHEDDB-DEOSSOPVSA-N 2 2 489.538 4.429 1 0 JIAFLP CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CC[NH+](CCc3[nH]cc[nH+]3)CC2)cc1 ZINC000045259650 563183054 /nfs/dbraw/zinc/18/30/54/563183054.db2.gz ZGQRBMJYBGTTBC-UHFFFAOYSA-N 2 2 461.610 4.443 1 0 JIAFLP CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](Cc2c[nH+]cn2C)CC3)cc1 ZINC000049032080 563197917 /nfs/dbraw/zinc/19/79/17/563197917.db2.gz NEHBJWYHHPCAAH-UHFFFAOYSA-N 2 2 452.624 4.164 1 0 JIAFLP CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](Cc2c[nH+]cn2C)CC3)cc1 ZINC000049032080 563197919 /nfs/dbraw/zinc/19/79/19/563197919.db2.gz NEHBJWYHHPCAAH-UHFFFAOYSA-N 2 2 452.624 4.164 1 0 JIAFLP CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC(NC(=O)Nc3cccc(C[NH+]4CCOCC4)c3)CC1)=CC2 ZINC000028708710 563075913 /nfs/dbraw/zinc/07/59/13/563075913.db2.gz PJWCKJZBKDTWSW-DHLKQENFSA-N 2 2 452.643 4.097 1 0 JIAFLP C[C@H]1C[NH2+]CC[N@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000028817204 563079746 /nfs/dbraw/zinc/07/97/46/563079746.db2.gz ZVGNUEJXGIEGLJ-IBGZPJMESA-N 2 2 484.583 4.051 1 0 JIAFLP C[C@H]1C[NH2+]CC[N@@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000028817204 563079748 /nfs/dbraw/zinc/07/97/48/563079748.db2.gz ZVGNUEJXGIEGLJ-IBGZPJMESA-N 2 2 484.583 4.051 1 0 JIAFLP COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1cc[nH+]cc1C(=O)NCCCn1cc[nH+]c1 ZINC000028822225 563081067 /nfs/dbraw/zinc/08/10/67/563081067.db2.gz HKRJWZBTCPSESJ-UHFFFAOYSA-N 2 2 481.919 4.100 1 0 JIAFLP Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)c(F)c3)ncc2F)n1C(C)C ZINC000038217400 563133271 /nfs/dbraw/zinc/13/32/71/563133271.db2.gz SEKBBOWCTFTKRL-UHFFFAOYSA-N 2 2 469.540 4.075 1 0 JIAFLP C[C@H](Cn1cc[nH+]c1)NC(=O)NC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043014485 563164445 /nfs/dbraw/zinc/16/44/45/563164445.db2.gz JHYBPHVVKVPUAR-GOSISDBHSA-N 2 2 474.531 4.045 1 0 JIAFLP NC1=[NH+]C(=O)N(CCCCCCCCNC(=[NH2+])NCc2ccccc2)CCCCCCCCN1 ZINC000045261868 563183357 /nfs/dbraw/zinc/18/33/57/563183357.db2.gz PMLALILBISRTAT-UHFFFAOYSA-N 2 2 471.694 4.322 1 0 JIAFLP CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CC[NH+](CCc3c[nH]c[nH+]3)CC2)cc1 ZINC000045320433 563187991 /nfs/dbraw/zinc/18/79/91/563187991.db2.gz OLAMPAYCRHDOSE-UHFFFAOYSA-N 2 2 461.610 4.443 1 0 JIAFLP C[NH+](C)CCNC(=O)c1ccc(-c2ccc3c(c2)[nH+]cc(C(N)=O)c3Nc2ccccc2)cc1 ZINC000045337821 563190595 /nfs/dbraw/zinc/19/05/95/563190595.db2.gz NATYBDXTSGAWIY-UHFFFAOYSA-N 2 2 453.546 4.036 1 0 JIAFLP COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)C[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047443 562958899 /nfs/dbraw/zinc/95/88/99/562958899.db2.gz UTCBABJKXWRBCA-XMMPIXPASA-N 2 2 478.568 4.138 1 0 JIAFLP COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc2c(c1)C[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047443 562958900 /nfs/dbraw/zinc/95/89/00/562958900.db2.gz UTCBABJKXWRBCA-XMMPIXPASA-N 2 2 478.568 4.138 1 0 JIAFLP COC(=O)[C@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047443 562958901 /nfs/dbraw/zinc/95/89/01/562958901.db2.gz UTCBABJKXWRBCA-XMMPIXPASA-N 2 2 478.568 4.138 1 0 JIAFLP COC(=O)[C@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047443 562958902 /nfs/dbraw/zinc/95/89/02/562958902.db2.gz UTCBABJKXWRBCA-XMMPIXPASA-N 2 2 478.568 4.138 1 0 JIAFLP CC[NH+]1CCC(CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027994069 563054118 /nfs/dbraw/zinc/05/41/18/563054118.db2.gz FMNZYKRFEJMYLF-MHZLTWQESA-N 2 2 467.057 4.189 1 0 JIAFLP Cc1ccc(-c2cc(C[N@H+](Cc3cccc(Br)c3)[C@@H](CCCC[NH3+])C(N)=O)no2)cc1 ZINC000029557414 563106750 /nfs/dbraw/zinc/10/67/50/563106750.db2.gz DOXWBXDNJLZUBI-QFIPXVFZSA-N 2 2 485.426 4.398 1 0 JIAFLP Cc1ccc(-c2cc(C[N@@H+](Cc3cccc(Br)c3)[C@@H](CCCC[NH3+])C(N)=O)no2)cc1 ZINC000029557414 563106751 /nfs/dbraw/zinc/10/67/51/563106751.db2.gz DOXWBXDNJLZUBI-QFIPXVFZSA-N 2 2 485.426 4.398 1 0 JIAFLP O[C@H](COc1ccccc1)C[NH+]1CCC(Nc2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000029563556 563107194 /nfs/dbraw/zinc/10/71/94/563107194.db2.gz OYFRNQIVLIRDSN-DEOSSOPVSA-N 2 2 456.590 4.401 1 0 JIAFLP CC1(C)[C@@H]2C[C@H]1[C@H](CNc1nc(Nc3ccc4c(c3)OCO4)nc(NCCc3c[nH]c[nH+]3)[nH+]1)CC2 ZINC000048308931 563196458 /nfs/dbraw/zinc/19/64/58/563196458.db2.gz HMNCXPCWIZSSHE-BXWFABGCSA-N 2 2 476.585 4.206 1 0 JIAFLP C=COC(=O)[C@H](CCSC)NC(=O)c1ccc(C[NH2+]Cc2c[nH+]c[nH]2)cc1-c1ccccc1C ZINC000027518629 563044634 /nfs/dbraw/zinc/04/46/34/563044634.db2.gz VNPVXPGMBNRKEU-DEOSSOPVSA-N 2 2 478.618 4.213 1 0 JIAFLP CC(=O)c1ccc(C[NH+]2CCC(NC(=O)c3cc(Cl)ccc3NCc3c[nH+]c[nH]3)CC2)cc1 ZINC000028526896 563068015 /nfs/dbraw/zinc/06/80/15/563068015.db2.gz SKAZPBWHNNXIKX-UHFFFAOYSA-N 2 2 465.985 4.272 1 0 JIAFLP CC(=O)c1ccc(C[NH+]2CCC(NC(=O)c3cc(Cl)ccc3NCc3c[nH]c[nH+]3)CC2)cc1 ZINC000028526896 563068016 /nfs/dbraw/zinc/06/80/16/563068016.db2.gz SKAZPBWHNNXIKX-UHFFFAOYSA-N 2 2 465.985 4.272 1 0 JIAFLP CCc1[nH+]ccn1[C@@H](c1c[nH+]cn1C)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12 ZINC000028712112 563076795 /nfs/dbraw/zinc/07/67/95/563076795.db2.gz QZTKVVWCNAQOLI-HSZRJFAPSA-N 2 2 469.940 4.123 1 0 JIAFLP C[C@H](C[C@@H](O)[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2[nH+]ccn2C)c1 ZINC000029129588 563096820 /nfs/dbraw/zinc/09/68/20/563096820.db2.gz FLHWJOBAIDQWDE-FZOAFFARSA-N 2 2 479.600 4.399 1 0 JIAFLP C[C@H](C[C@@H](O)[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2[nH+]ccn2C)c1 ZINC000029129588 563096821 /nfs/dbraw/zinc/09/68/21/563096821.db2.gz FLHWJOBAIDQWDE-FZOAFFARSA-N 2 2 479.600 4.399 1 0 JIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)oc(=S)n5C)CC3)c2c1 ZINC000038454421 563134567 /nfs/dbraw/zinc/13/45/67/563134567.db2.gz GNWHDFGJPRKJTC-DEOSSOPVSA-N 2 2 478.618 4.345 1 0 JIAFLP Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)c1 ZINC000045324441 563189099 /nfs/dbraw/zinc/18/90/99/563189099.db2.gz MNEBZNQCRKVFDV-UHFFFAOYSA-N 2 2 459.631 4.428 1 0 JIAFLP CONC(=O)c1ccc(C)c(Nc2nc(NC[C@H]3CCC[C@@H](C[NH3+])C3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000058568481 563207455 /nfs/dbraw/zinc/20/74/55/563207455.db2.gz JOQUGDNCAGUKRL-MOPGFXCFSA-N 2 2 496.660 4.136 1 0 JIAFLP C[C@@H](Cc1ccc(NC(=O)Cc2[nH+]ccn2Cc2ccccc2)cc1)[NH2+]C[C@H](O)COc1ccccc1 ZINC000040874860 581094765 /nfs/dbraw/zinc/09/47/65/581094765.db2.gz HFHHNHNEBZCVRQ-HOFKKMOUSA-N 2 2 498.627 4.073 1 0 JIAFLP COc1ccc(C(=O)NCCCN2CC[NH+](CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1 ZINC000027628036 563047421 /nfs/dbraw/zinc/04/74/21/563047421.db2.gz VOJNYWBBPTWSTR-UHFFFAOYSA-N 2 2 496.055 4.137 1 0 JIAFLP COc1ccc(C(=O)NCCC[NH+]2CCN(CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1 ZINC000027628036 563047422 /nfs/dbraw/zinc/04/74/22/563047422.db2.gz VOJNYWBBPTWSTR-UHFFFAOYSA-N 2 2 496.055 4.137 1 0 JIAFLP Cc1ccc2cc(NC(=O)CCCCCCCON3C(=[NH2+])NC(N)=[NH+]C34CCCCC4)ccc2n1 ZINC000045227913 563180138 /nfs/dbraw/zinc/18/01/38/563180138.db2.gz VKVLFQLBIGVNEN-UHFFFAOYSA-N 2 2 479.629 4.359 1 0 JIAFLP CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CC[NH+](CCc3[nH+]ccn3C)CC2)cc1 ZINC000045255195 563182535 /nfs/dbraw/zinc/18/25/35/563182535.db2.gz WCLDGXPGWHNEMF-UHFFFAOYSA-N 2 2 475.637 4.453 1 0 JIAFLP CC[NH+](CC)CCNc1nc(NCCNc2cc[nH+]c3cc(Cl)ccc23)[nH+]c(N2CCCCC2)n1 ZINC000045339759 563191274 /nfs/dbraw/zinc/19/12/74/563191274.db2.gz IYYJPMNCFVVAGH-UHFFFAOYSA-N 3 2 498.079 4.341 1 0 JIAFLP C[NH+]1CCC=C(c2nsnc2OCCCCCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000013471091 562965508 /nfs/dbraw/zinc/96/55/08/562965508.db2.gz IHAWAEVTUBFODD-UHFFFAOYSA-N 2 2 490.699 4.236 1 0 JIAFLP C[NH+]1CCC=C(c2nsnc2OCCCCCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000013471091 562965510 /nfs/dbraw/zinc/96/55/10/562965510.db2.gz IHAWAEVTUBFODD-UHFFFAOYSA-N 2 2 490.699 4.236 1 0 JIAFLP C[NH+]1CCN(C2=[NH+]c3ccccc3[C@H](CC(=O)NCc3ccccc3)N2c2ccccc2)CC1 ZINC000027081067 563039000 /nfs/dbraw/zinc/03/90/00/563039000.db2.gz MVQDDDPVGORFBZ-SANMLTNESA-N 2 2 453.590 4.189 1 0 JIAFLP C[C@@H](Cn1cc[nH+]c1)NC(=O)NC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043014481 563164463 /nfs/dbraw/zinc/16/44/63/563164463.db2.gz JHYBPHVVKVPUAR-SFHVURJKSA-N 2 2 474.531 4.045 1 0 JIAFLP Fc1ccc2[nH]c(-c3ccc(-c4cccc(C[NH+]5CCN(CC[NH+]6CCOCC6)CC5)c4)cc3)nc2c1 ZINC000045209853 563179196 /nfs/dbraw/zinc/17/91/96/563179196.db2.gz NJLZQYDSEWSLMQ-UHFFFAOYSA-N 2 2 499.634 4.486 1 0 JIAFLP CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](C2CC[NH+](C)CC2)CC3)cc1 ZINC000049089677 563202007 /nfs/dbraw/zinc/20/20/07/563202007.db2.gz ZYCQPGXVJBKVKJ-UHFFFAOYSA-N 2 2 455.668 4.325 1 0 JIAFLP CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](C2CC[NH+](C)CC2)CC3)cc1 ZINC000049089677 563202008 /nfs/dbraw/zinc/20/20/08/563202008.db2.gz ZYCQPGXVJBKVKJ-UHFFFAOYSA-N 2 2 455.668 4.325 1 0 JIAFLP C[NH+]1CCN(c2ccc(-c3c[nH+]c4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1 ZINC000049808379 563204296 /nfs/dbraw/zinc/20/42/96/563204296.db2.gz DLWMVUDMPMKGEE-UHFFFAOYSA-N 2 2 470.955 4.259 1 0 JIAFLP COC[C@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000013802555 562994539 /nfs/dbraw/zinc/99/45/39/562994539.db2.gz COUOPYDUWJXPLJ-MHZLTWQESA-N 2 2 476.600 4.262 1 0 JIAFLP COc1cc2nc(Nc3c(C)cccc3Cl)c3c[nH+]cn3c2cc1OCC[NH+]1CCOCC1 ZINC000013860342 563002079 /nfs/dbraw/zinc/00/20/79/563002079.db2.gz ZVKSJHDOWLTBQY-UHFFFAOYSA-N 2 2 467.957 4.308 1 0 JIAFLP COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCS5)CC3)c2c1 ZINC000045191705 563175881 /nfs/dbraw/zinc/17/58/81/563175881.db2.gz IGSMWKVAAPIPSU-UHFFFAOYSA-N 2 2 468.598 4.059 1 0 JIAFLP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH+]3Cc4ccccc4C3)cc2)s1 ZINC000045211413 563179635 /nfs/dbraw/zinc/17/96/35/563179635.db2.gz YYJSQXWZIPQWRD-UHFFFAOYSA-N 2 2 467.660 4.305 1 0 JIAFLP Cc1ccc2c(c1)[nH+]c(N(C)C)nc2NCc1ccc(NC(=O)C2CC[NH+](Cc3ncc[nH]3)CC2)cc1 ZINC000045245795 563181833 /nfs/dbraw/zinc/18/18/33/563181833.db2.gz BTWUCQCXSVMJKZ-UHFFFAOYSA-N 2 2 498.635 4.190 1 0 JIAFLP Cc1cc2c(cc1F)nc1c(c2C[NH2+]CCCn2cc[nH+]c2)Cn2c-1cc1ccccc1c2=O ZINC000058541468 563207149 /nfs/dbraw/zinc/20/71/49/563207149.db2.gz IYKMCWKRKRBVRA-UHFFFAOYSA-N 2 2 453.521 4.402 1 0 JIAFLP C[NH+](C)C12C[C@@H](c3ccccc3)C([C@H](c3ccccc3)C1)[C@@H](OC(=O)C[NH+]1CCC(O)CC1)C2 ZINC000059298412 563209075 /nfs/dbraw/zinc/20/90/75/563209075.db2.gz PZDNXCCXVDVOLA-CCPQUMGHSA-N 2 2 462.634 4.037 1 0 JIAFLP Cc1c(Br)c(Br)sc1C[NH2+]CCCNc1[nH]c2cnccc2[nH+]1 ZINC000038429914 563134354 /nfs/dbraw/zinc/13/43/54/563134354.db2.gz ZSDZGDHEUMLHPY-UHFFFAOYSA-N 2 2 459.211 4.445 1 0 JIAFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccc(F)cc1 ZINC000027636792 563047796 /nfs/dbraw/zinc/04/77/96/563047796.db2.gz FCALGFKFZFJXQS-UHFFFAOYSA-N 2 2 484.019 4.267 1 0 JIAFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccc(F)cc1 ZINC000027636792 563047797 /nfs/dbraw/zinc/04/77/97/563047797.db2.gz FCALGFKFZFJXQS-UHFFFAOYSA-N 2 2 484.019 4.267 1 0 JIAFLP C[N@@H+]1CCCC[C@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028257474 563059189 /nfs/dbraw/zinc/05/91/89/563059189.db2.gz HYQRTEXAJMFRIG-MHZLTWQESA-N 3 2 464.698 4.065 1 0 JIAFLP C[N@H+]1CCCC[C@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028257474 563059191 /nfs/dbraw/zinc/05/91/91/563059191.db2.gz HYQRTEXAJMFRIG-MHZLTWQESA-N 3 2 464.698 4.065 1 0 JIAFLP Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3[nH+]c4ccc(C(F)(F)F)cn4c3CC2)n1C ZINC000029127253 563095653 /nfs/dbraw/zinc/09/56/53/563095653.db2.gz WKIHYCMRGGUMCH-UHFFFAOYSA-N 2 2 491.543 4.028 1 0 JIAFLP Cc1ncoc1-c1nnc(SCCC[N@H+]2CCc3[nH+]c4ccc(C(F)(F)F)cn4c3CC2)n1C ZINC000029127253 563095655 /nfs/dbraw/zinc/09/56/55/563095655.db2.gz WKIHYCMRGGUMCH-UHFFFAOYSA-N 2 2 491.543 4.028 1 0 JIAFLP O=C1CC[C@@]2([NH2+]CCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000035050554 563118563 /nfs/dbraw/zinc/11/85/63/563118563.db2.gz ZHVLHUNBLJWDPM-ZLPBPMGLSA-N 2 2 493.047 4.409 1 0 JIAFLP O=C1CC[C@@]2([NH2+]CCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000035050554 563118565 /nfs/dbraw/zinc/11/85/65/563118565.db2.gz ZHVLHUNBLJWDPM-ZLPBPMGLSA-N 2 2 493.047 4.409 1 0 JIAFLP COc1cc2[nH+]c(N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040425371 563143184 /nfs/dbraw/zinc/14/31/84/563143184.db2.gz VQVJOORGRHBCAX-FQEVSTJZSA-N 2 2 497.684 4.455 1 0 JIAFLP COc1cc2[nH+]c(N3CCC([N@H+]4CCC[C@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040425371 563143186 /nfs/dbraw/zinc/14/31/86/563143186.db2.gz VQVJOORGRHBCAX-FQEVSTJZSA-N 2 2 497.684 4.455 1 0 JIAFLP COc1cc(F)c2ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2c1 ZINC000045201559 563178250 /nfs/dbraw/zinc/17/82/50/563178250.db2.gz ZIRIZHHZPPILCA-UHFFFAOYSA-N 2 2 498.986 4.164 1 0 JIAFLP CC(=O)Nc1ccc(C[NH+]2CCC(N(C)c3cc(NC(=O)c4cccs4)cc[nH+]3)CC2)cc1 ZINC000045322735 563188594 /nfs/dbraw/zinc/18/85/94/563188594.db2.gz JOKKWFQTZWJGBZ-UHFFFAOYSA-N 2 2 463.607 4.455 1 0 JIAFLP Fc1ccc(N2CC[NH+](Cc3ccc4c(c3)C[N@@H+](Cc3cccn3-c3ncccn3)CCO4)CC2)cc1 ZINC000012031108 562958744 /nfs/dbraw/zinc/95/87/44/562958744.db2.gz QCOQWJOKCNZEHS-UHFFFAOYSA-N 2 2 498.606 4.123 1 0 JIAFLP Fc1ccc(N2CC[NH+](Cc3ccc4c(c3)C[N@H+](Cc3cccn3-c3ncccn3)CCO4)CC2)cc1 ZINC000012031108 562958746 /nfs/dbraw/zinc/95/87/46/562958746.db2.gz QCOQWJOKCNZEHS-UHFFFAOYSA-N 2 2 498.606 4.123 1 0 JIAFLP CSCC[C@H](NC(=O)c1ccc(C[NH2+]Cc2c[nH+]c[nH]2)cc1-c1ccccc1C)C(=O)OC(C)C ZINC000013533233 562972406 /nfs/dbraw/zinc/97/24/06/562972406.db2.gz IICFEJGVVLSJNF-VWLOTQADSA-N 2 2 494.661 4.478 1 0 JIAFLP COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4([NH2+]CCc5ccc(Cl)cc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000035050552 563118595 /nfs/dbraw/zinc/11/85/95/563118595.db2.gz OOKLDXGRMJGSQV-ZLPBPMGLSA-N 2 2 493.047 4.322 1 0 JIAFLP COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4([NH2+]CCc5ccc(Cl)cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000035050552 563118596 /nfs/dbraw/zinc/11/85/96/563118596.db2.gz OOKLDXGRMJGSQV-ZLPBPMGLSA-N 2 2 493.047 4.322 1 0 JIAFLP CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)[NH+]1CCCC1 ZINC000040401448 563139489 /nfs/dbraw/zinc/13/94/89/563139489.db2.gz QWGGGPZPGZEDSN-SANMLTNESA-N 2 2 483.603 4.472 1 0 JIAFLP CC[N@H+](CCNc1cc[nH+]c2cc(Cl)ccc12)CCNS(=O)(=O)c1cccc2cccnc21 ZINC000040867269 563151327 /nfs/dbraw/zinc/15/13/27/563151327.db2.gz GPZJOAUCCSYTNS-UHFFFAOYSA-N 2 2 484.025 4.149 1 0 JIAFLP CC[N@@H+](CCNc1cc[nH+]c2cc(Cl)ccc12)CCNS(=O)(=O)c1cccc2cccnc21 ZINC000040867269 563151328 /nfs/dbraw/zinc/15/13/28/563151328.db2.gz GPZJOAUCCSYTNS-UHFFFAOYSA-N 2 2 484.025 4.149 1 0 JIAFLP COc1cc2[nH+]c(N3CCC([N@@H+]4CCC[C@@H](O)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040954367 563160449 /nfs/dbraw/zinc/16/04/49/563160449.db2.gz AUZUCMHFUOGOFB-HXUWFJFHSA-N 2 2 498.027 4.470 1 0 JIAFLP COc1cc2[nH+]c(N3CCC([N@H+]4CCC[C@@H](O)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040954367 563160450 /nfs/dbraw/zinc/16/04/50/563160450.db2.gz AUZUCMHFUOGOFB-HXUWFJFHSA-N 2 2 498.027 4.470 1 0 JIAFLP CCN(CC1CC[NH+](CC2(O)CCOCC2)CC1)c1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1 ZINC000045229085 563180713 /nfs/dbraw/zinc/18/07/13/563180713.db2.gz WFZXCXYKJVLWCE-UHFFFAOYSA-N 2 2 474.049 4.262 1 0 JIAFLP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1ccc2nc(N3CCCCC3)sc2c1 ZINC000008912703 562955328 /nfs/dbraw/zinc/95/53/28/562955328.db2.gz UFDUXQBKNSCWDI-UHFFFAOYSA-N 2 2 469.699 4.357 1 0 JIAFLP COC[C@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccc(F)cc1 ZINC000013802576 562994480 /nfs/dbraw/zinc/99/44/80/562994480.db2.gz YSUFYQOHSFXSTE-NDEPHWFRSA-N 2 2 490.627 4.321 1 0 JIAFLP O=C(Cc1ccccc1)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027633162 563047709 /nfs/dbraw/zinc/04/77/09/563047709.db2.gz WYWJWEJMJJWPMS-UHFFFAOYSA-N 2 2 480.056 4.057 1 0 JIAFLP O=C(Cc1ccccc1)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027633162 563047710 /nfs/dbraw/zinc/04/77/10/563047710.db2.gz WYWJWEJMJJWPMS-UHFFFAOYSA-N 2 2 480.056 4.057 1 0 JIAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c23)CC1 ZINC000028903166 563086404 /nfs/dbraw/zinc/08/64/04/563086404.db2.gz VTBGXVHIEWGJBV-UHFFFAOYSA-N 2 2 463.973 4.023 1 0 JIAFLP [NH3+]CCCC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000034582030 563113845 /nfs/dbraw/zinc/11/38/45/563113845.db2.gz BABFYCSPNDKXRI-UHFFFAOYSA-N 2 2 489.085 4.233 1 0 JIAFLP C[NH+](C)CCCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000040933177 563156763 /nfs/dbraw/zinc/15/67/63/563156763.db2.gz RNNPMJNEXTUZEL-UHFFFAOYSA-N 2 2 450.410 4.282 1 0 JIAFLP Fc1ccc2[nH]c(-c3ccc(-c4ccc(C[NH+]5CCN(CC[NH+]6CCOCC6)CC5)cc4)cc3)nc2c1 ZINC000045192933 563176523 /nfs/dbraw/zinc/17/65/23/563176523.db2.gz SZAYWSMOWSNIFI-UHFFFAOYSA-N 2 2 499.634 4.486 1 0 JIAFLP Cc1c(Oc2ccc(-n3cc[nH+]c3)cc2)ncnc1N1CCC2(CC1)C[NH2+]Cc1ccccc12 ZINC000045201386 563178159 /nfs/dbraw/zinc/17/81/59/563178159.db2.gz AEVFMJUBNUHZMR-UHFFFAOYSA-N 2 2 452.562 4.404 1 0 JIAFLP C[NH+](C)C[C@@H]1CCC[N@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)c[nH+]c4c3)cc2=O)C1 ZINC000003819303 562929162 /nfs/dbraw/zinc/92/91/62/562929162.db2.gz VXURXFPUZVZOQH-QHCPKHFHSA-N 3 2 469.633 4.494 1 0 JIAFLP C[NH+](C)C[C@@H]1CCC[N@@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)c[nH+]c4c3)cc2=O)C1 ZINC000003819303 562929163 /nfs/dbraw/zinc/92/91/63/562929163.db2.gz VXURXFPUZVZOQH-QHCPKHFHSA-N 3 2 469.633 4.494 1 0 JIAFLP O=C([C@@H]1CC12CC[NH+](Cc1cccc3cccnc31)CC2)N1CC[NH+](Cc2cccs2)CC1 ZINC000011815205 562957788 /nfs/dbraw/zinc/95/77/88/562957788.db2.gz NMHKBXXOYRKBOP-DEOSSOPVSA-N 2 2 460.647 4.243 1 0 JIAFLP CC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4OC)C[C@@H]1[N@@H+](CC1CC1)CC[C@@]532 ZINC000028012144 563054844 /nfs/dbraw/zinc/05/48/44/563054844.db2.gz RPOLGBPKNUMVDY-JXHHNEAKSA-N 2 2 455.602 4.493 1 0 JIAFLP CC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4OC)C[C@@H]1[N@H+](CC1CC1)CC[C@@]532 ZINC000028012144 563054845 /nfs/dbraw/zinc/05/48/45/563054845.db2.gz RPOLGBPKNUMVDY-JXHHNEAKSA-N 2 2 455.602 4.493 1 0 JIAFLP COc1ccc2c(c1)CC[N@@H+](CC(=O)N[C@H](C[NH+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 ZINC000029134053 563097725 /nfs/dbraw/zinc/09/77/25/563097725.db2.gz QBJCNCXXQREOOC-JWCTUAFDSA-N 2 2 493.692 4.199 1 0 JIAFLP COc1ccc2c(c1)CC[N@H+](CC(=O)N[C@H](C[NH+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 ZINC000029134053 563097726 /nfs/dbraw/zinc/09/77/26/563097726.db2.gz QBJCNCXXQREOOC-JWCTUAFDSA-N 2 2 493.692 4.199 1 0 JIAFLP COc1ccc2c(c1)CC[NH+](CC(=O)N[C@H](C[N@@H+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 ZINC000029134053 563097727 /nfs/dbraw/zinc/09/77/27/563097727.db2.gz QBJCNCXXQREOOC-JWCTUAFDSA-N 2 2 493.692 4.199 1 0 JIAFLP COc1ccc2c(c1)CC[NH+](CC(=O)N[C@H](C[N@H+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 ZINC000029134053 563097728 /nfs/dbraw/zinc/09/77/28/563097728.db2.gz QBJCNCXXQREOOC-JWCTUAFDSA-N 2 2 493.692 4.199 1 0 JIAFLP COc1cc2[nH+]c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC ZINC000013782861 562992740 /nfs/dbraw/zinc/99/27/40/562992740.db2.gz YQLQTQMHZRZKKJ-UHFFFAOYSA-N 2 2 455.562 4.141 1 0 JIAFLP CNc1nccc(Oc2ccc3[nH]c(Nc4ccc(Cl)c(CN5CC[NH+](C)CC5)c4)[nH+]c3c2)n1 ZINC000023359467 563020099 /nfs/dbraw/zinc/02/00/99/563020099.db2.gz WNVCGTBXTUKEAE-UHFFFAOYSA-N 2 2 478.988 4.331 1 0 JIAFLP CNc1nccc(Oc2ccc3[nH+]c(Nc4ccc(Cl)c(CN5CC[NH+](C)CC5)c4)[nH]c3c2)n1 ZINC000023359467 563020100 /nfs/dbraw/zinc/02/01/00/563020100.db2.gz WNVCGTBXTUKEAE-UHFFFAOYSA-N 2 2 478.988 4.331 1 0 JIAFLP Cc1cncc(COc2ccc(Nc3ncnn4ccc(C[NH+]5CCC([NH3+])CC5)c34)cc2Cl)c1 ZINC000028903171 563086432 /nfs/dbraw/zinc/08/64/32/563086432.db2.gz NUJUYKXECYPXAW-UHFFFAOYSA-N 2 2 478.000 4.332 1 0 JIAFLP Cc1ccc(O)c(Cn2c3cc([C@@H](O)c4ccccc4)ccc3[nH+]c2NC2CC[NH+](C)CC2)n1 ZINC000029134401 563097912 /nfs/dbraw/zinc/09/79/12/563097912.db2.gz HEVLJVLIRXCCAT-SANMLTNESA-N 2 2 457.578 4.081 1 0 JIAFLP CC[C@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)(C(C)C)C1 ZINC000038211828 563133284 /nfs/dbraw/zinc/13/32/84/563133284.db2.gz RJYBDEJWDSFJHQ-RBODFLQRSA-N 2 2 496.618 4.349 1 0 JIAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC[N@@H+](C2CC2)CC1 ZINC000040933447 563156848 /nfs/dbraw/zinc/15/68/48/563156848.db2.gz XNBYYJPLEOIBSP-UHFFFAOYSA-N 2 2 481.547 4.429 1 0 JIAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC[N@H+](C2CC2)CC1 ZINC000040933447 563156849 /nfs/dbraw/zinc/15/68/49/563156849.db2.gz XNBYYJPLEOIBSP-UHFFFAOYSA-N 2 2 481.547 4.429 1 0 JIAFLP COc1cc2[nH+]c(N3CCC([N@H+](C)CCCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000045498462 563196213 /nfs/dbraw/zinc/19/62/13/563196213.db2.gz COCWQKFCDRXFCL-UHFFFAOYSA-N 2 2 486.016 4.327 1 0 JIAFLP COc1cc2[nH+]c(N3CCC([N@@H+](C)CCCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000045498462 563196214 /nfs/dbraw/zinc/19/62/14/563196214.db2.gz COCWQKFCDRXFCL-UHFFFAOYSA-N 2 2 486.016 4.327 1 0 JIAFLP O=C1CSc2ccc(C[NH2+]C3CC[NH+](CCc4c(Cl)cnc5ccc(F)cc54)CC3)nc2N1 ZINC000052996091 563204925 /nfs/dbraw/zinc/20/49/25/563204925.db2.gz DRXZDBOEMPQPIW-UHFFFAOYSA-N 2 2 486.016 4.263 1 0 JIAFLP Fc1ccc(C(OC2C[C@H]3CC[C@@H](C2)[N@H+]3CCOCC[NH+]2CCOCC2)c2ccc(F)cc2)cc1 ZINC000013580502 562975671 /nfs/dbraw/zinc/97/56/71/562975671.db2.gz ABQQJUQDHRDZGR-ZVBBVAIHSA-N 2 2 486.603 4.415 1 0 JIAFLP Fc1ccc(C(OC2C[C@H]3CC[C@@H](C2)[N@@H+]3CCOCC[NH+]2CCOCC2)c2ccc(F)cc2)cc1 ZINC000013580502 562975673 /nfs/dbraw/zinc/97/56/73/562975673.db2.gz ABQQJUQDHRDZGR-ZVBBVAIHSA-N 2 2 486.603 4.415 1 0 JIAFLP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1ccc(N2CCOc3ccccc32)s1 ZINC000015735024 563011671 /nfs/dbraw/zinc/01/16/71/563011671.db2.gz MTYHZILKUHFQLZ-UHFFFAOYSA-N 2 2 468.667 4.349 1 0 JIAFLP C[NH2+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028903054 563086382 /nfs/dbraw/zinc/08/63/82/563086382.db2.gz MLYHNVDOBUQIID-UHFFFAOYSA-N 2 2 484.583 4.194 1 0 JIAFLP COCC[NH+]1CCC([NH2+]CC(C)(C)c2nc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)[nH]2)CC1 ZINC000045167419 563173147 /nfs/dbraw/zinc/17/31/47/563173147.db2.gz GUJLAHLKWFYKIH-UHFFFAOYSA-N 2 2 484.044 4.476 1 0 JIAFLP COCC[NH+]1CCC([NH2+]CC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)CC1 ZINC000045167419 563173148 /nfs/dbraw/zinc/17/31/48/563173148.db2.gz GUJLAHLKWFYKIH-UHFFFAOYSA-N 2 2 484.044 4.476 1 0 JIAFLP [NH3+]C1CCN(c2nc(NCCc3ccc(O)cc3)[nH+]c(NCc3ccccc3-c3ccccc3)n2)CC1 ZINC000045192184 563176184 /nfs/dbraw/zinc/17/61/84/563176184.db2.gz BJZTXGKCQXZQLJ-UHFFFAOYSA-N 2 2 495.631 4.438 1 0 JIAFLP [NH3+]C1CCN(c2nc(NCc3ccccc3-c3ccccc3)nc(NCCc3ccc(O)cc3)[nH+]2)CC1 ZINC000045192184 563176185 /nfs/dbraw/zinc/17/61/85/563176185.db2.gz BJZTXGKCQXZQLJ-UHFFFAOYSA-N 2 2 495.631 4.438 1 0 JIAFLP [NH3+]C1CCN(c2nc(NCCc3ccc(O)cc3)nc(NCc3ccccc3-c3ccccc3)[nH+]2)CC1 ZINC000045192184 563176186 /nfs/dbraw/zinc/17/61/86/563176186.db2.gz BJZTXGKCQXZQLJ-UHFFFAOYSA-N 2 2 495.631 4.438 1 0 JIAFLP c1ccc2[nH]c(-c3ccc(-c4ccc(C[NH+]5CCN(CC[NH+]6CCOCC6)CC5)cc4)cc3)nc2c1 ZINC000045192474 563176296 /nfs/dbraw/zinc/17/62/96/563176296.db2.gz OEHUCSRBEVCVIB-UHFFFAOYSA-N 2 2 481.644 4.347 1 0 JIAFLP COc1ccc(Br)cc1-c1ncc(C[NH2+]C[C@@H]2CC[N@H+](Cc3ccccc3)C2)[nH]1 ZINC000026170182 563023331 /nfs/dbraw/zinc/02/33/31/563023331.db2.gz XWPFAYFZWMVJSL-SFHVURJKSA-N 2 2 455.400 4.460 1 0 JIAFLP COc1ccc(Br)cc1-c1ncc(C[NH2+]C[C@@H]2CC[N@@H+](Cc3ccccc3)C2)[nH]1 ZINC000026170182 563023332 /nfs/dbraw/zinc/02/33/32/563023332.db2.gz XWPFAYFZWMVJSL-SFHVURJKSA-N 2 2 455.400 4.460 1 0 JIAFLP COc1cccc(C(=O)NCCCN2CC[NH+](CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)c1 ZINC000028714029 563077552 /nfs/dbraw/zinc/07/75/52/563077552.db2.gz NRALRJRWWIVKMT-UHFFFAOYSA-N 2 2 496.055 4.137 1 0 JIAFLP COc1cccc(C(=O)NCCC[NH+]2CCN(CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)c1 ZINC000028714029 563077553 /nfs/dbraw/zinc/07/75/53/563077553.db2.gz NRALRJRWWIVKMT-UHFFFAOYSA-N 2 2 496.055 4.137 1 0 JIAFLP O[C@@H](COc1ccccc1)C[NH+]1CCC(Nc2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000029563552 563107151 /nfs/dbraw/zinc/10/71/51/563107151.db2.gz OYFRNQIVLIRDSN-XMMPIXPASA-N 2 2 456.590 4.401 1 0 JIAFLP CC[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)(C(C)C)C1 ZINC000038211827 563133326 /nfs/dbraw/zinc/13/33/26/563133326.db2.gz RJYBDEJWDSFJHQ-NCAYHCJHSA-N 2 2 496.618 4.349 1 0 JIAFLP COc1ccc2cc3[n+](cc2c1OCCCOc1cc[nH+]cc1)CCc1cc2c(cc1-3)OCO2 ZINC000040973289 563161511 /nfs/dbraw/zinc/16/15/11/563161511.db2.gz VNWVNZXJHOYMIM-UHFFFAOYSA-N 2 2 457.506 4.331 1 0 JIAFLP C[C@]1(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC[N@@H+]1Cc1ccc(OC(F)(F)F)cc1 ZINC000061905800 563210408 /nfs/dbraw/zinc/21/04/08/563210408.db2.gz OKJNREWLJNNZTL-XMMPIXPASA-N 2 2 461.528 4.330 3 0 JIAFLP C[C@]1(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC[N@H+]1Cc1ccc(OC(F)(F)F)cc1 ZINC000061905800 563210409 /nfs/dbraw/zinc/21/04/09/563210409.db2.gz OKJNREWLJNNZTL-XMMPIXPASA-N 2 2 461.528 4.330 3 0 JIAFLP O=c1oc(N2CC[NH+](Cc3ccccc3)CC2)nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000013678192 562983724 /nfs/dbraw/zinc/98/37/24/562983724.db2.gz PFMJBZVBOKMJMC-UHFFFAOYSA-N 2 2 472.614 4.130 1 0 JIAFLP O=c1oc(N2CC[NH+](Cc3ccccc3)CC2)nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000013678192 562983725 /nfs/dbraw/zinc/98/37/25/562983725.db2.gz PFMJBZVBOKMJMC-UHFFFAOYSA-N 2 2 472.614 4.130 1 0 JIAFLP C[C@@H]1C[NH2+]CC[N@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000028817202 563079756 /nfs/dbraw/zinc/07/97/56/563079756.db2.gz ZVGNUEJXGIEGLJ-LJQANCHMSA-N 2 2 484.583 4.051 1 0 JIAFLP C[C@@H]1C[NH2+]CC[N@@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000028817202 563079758 /nfs/dbraw/zinc/07/97/58/563079758.db2.gz ZVGNUEJXGIEGLJ-LJQANCHMSA-N 2 2 484.583 4.051 1 0 JIAFLP O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCc1cccc(C[NH2+]Cc3ccccc3Cl)c1)ccc2O ZINC000043171430 563168156 /nfs/dbraw/zinc/16/81/56/563168156.db2.gz PVJNMWAQIUNUKH-QFIPXVFZSA-N 2 2 484.021 4.104 1 0 JIAFLP COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCC[NH+]1CCC([NH+](C)C)CC1 ZINC000045188070 563174697 /nfs/dbraw/zinc/17/46/97/563174697.db2.gz OTWFRACFVFXVQF-DHZHZOJOSA-N 2 2 458.002 4.405 1 0 JIAFLP c1sc(-c2nc3ccccc3[nH]2)cc1-c1cccc(C[NH+]2CCN(CC[NH+]3CCOCC3)CC2)c1 ZINC000045188849 563175085 /nfs/dbraw/zinc/17/50/85/563175085.db2.gz WDDNBIQZEFIYEV-UHFFFAOYSA-N 2 2 487.673 4.408 1 0 JIAFLP COc1cc(C)[nH+]c2ccc(NC(=O)COCC(=O)Nc3ccc4[nH+]c(C)cc(OC)c4c3)cc21 ZINC000045196080 563177736 /nfs/dbraw/zinc/17/77/36/563177736.db2.gz VBCIIOHQCHUXOH-UHFFFAOYSA-N 2 2 474.517 4.011 1 0 JIAFLP COc1cccc([C@]2(C)CC[N@H+](C[C@@H](NC(=O)[C@H]3Cc4ccc(O)cc4C[NH+]3C)C(C)C)C[C@@H]2C)c1 ZINC000045284165 563183602 /nfs/dbraw/zinc/18/36/02/563183602.db2.gz HDFZSPOXCKZBCR-XNCYAKTISA-N 2 2 493.692 4.198 1 0 JIAFLP COc1cccc([C@]2(C)CC[N@@H+](C[C@@H](NC(=O)[C@H]3Cc4ccc(O)cc4C[NH+]3C)C(C)C)C[C@@H]2C)c1 ZINC000045284165 563183603 /nfs/dbraw/zinc/18/36/03/563183603.db2.gz HDFZSPOXCKZBCR-XNCYAKTISA-N 2 2 493.692 4.198 1 0 JIAFLP COc1cccc([C@]2(C)CC[NH+](C[C@@H](NC(=O)[C@H]3Cc4ccc(O)cc4C[N@@H+]3C)C(C)C)C[C@@H]2C)c1 ZINC000045284165 563183604 /nfs/dbraw/zinc/18/36/04/563183604.db2.gz HDFZSPOXCKZBCR-XNCYAKTISA-N 2 2 493.692 4.198 1 0 JIAFLP COc1cccc([C@]2(C)CC[NH+](C[C@@H](NC(=O)[C@H]3Cc4ccc(O)cc4C[N@H+]3C)C(C)C)C[C@@H]2C)c1 ZINC000045284165 563183605 /nfs/dbraw/zinc/18/36/05/563183605.db2.gz HDFZSPOXCKZBCR-XNCYAKTISA-N 2 2 493.692 4.198 1 0 JIAFLP c1ccc2[nH]c(-c3ccc(-c4cccc(C[NH+]5CCN(CC[NH+]6CCOCC6)CC5)c4)cc3)nc2c1 ZINC000045324280 563189121 /nfs/dbraw/zinc/18/91/21/563189121.db2.gz GAVAWNILFSMCAU-UHFFFAOYSA-N 2 2 481.644 4.347 1 0 JIAFLP CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](Cc2[nH]c[nH+]c2C)CC3)cc1 ZINC000049014400 563197119 /nfs/dbraw/zinc/19/71/19/563197119.db2.gz APDFBNVDTYKUDI-UHFFFAOYSA-N 2 2 452.624 4.462 1 0 JIAFLP CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](Cc2[nH]c[nH+]c2C)CC3)cc1 ZINC000049014400 563197120 /nfs/dbraw/zinc/19/71/20/563197120.db2.gz APDFBNVDTYKUDI-UHFFFAOYSA-N 2 2 452.624 4.462 1 0 JIAFLP C[NH+](C)C1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ccc54)nc(N4CCOCC4)c3s2)CC1 ZINC000038227398 563133418 /nfs/dbraw/zinc/13/34/18/563133418.db2.gz FUFSMSPXQAGYLS-UHFFFAOYSA-N 2 2 476.650 4.202 1 0 JIAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](C(C)C)CC1 ZINC000040933991 563157182 /nfs/dbraw/zinc/15/71/82/563157182.db2.gz IXSYNEFEQWKVEX-UHFFFAOYSA-N 2 2 469.536 4.285 1 0 JIAFLP CC(=[NH2+])N1CCC(Oc2ccc3[nH+]c(C)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1 ZINC000009998609 560211327 /nfs/dbraw/zinc/21/13/27/560211327.db2.gz JABMRQOJSAZJAD-UHFFFAOYSA-O 3 2 455.586 4.090 1 0 in-vitro JIAFLP COC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)C[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047442 562958862 /nfs/dbraw/zinc/95/88/62/562958862.db2.gz UTCBABJKXWRBCA-DEOSSOPVSA-N 2 2 478.568 4.138 1 0 JIAFLP COC(=O)[C@@H]1CCCC[N@H+]1Cc1ccc2c(c1)C[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047442 562958863 /nfs/dbraw/zinc/95/88/63/562958863.db2.gz UTCBABJKXWRBCA-DEOSSOPVSA-N 2 2 478.568 4.138 1 0 JIAFLP COC(=O)[C@@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047442 562958864 /nfs/dbraw/zinc/95/88/64/562958864.db2.gz UTCBABJKXWRBCA-DEOSSOPVSA-N 2 2 478.568 4.138 1 0 JIAFLP COC(=O)[C@@H]1CCCC[NH+]1Cc1ccc2c(c1)C[N@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047442 562958865 /nfs/dbraw/zinc/95/88/65/562958865.db2.gz UTCBABJKXWRBCA-DEOSSOPVSA-N 2 2 478.568 4.138 1 0 JIAFLP COc1cc2c(cc1OCC[NH+]1CCOCC1)nc(Nc1c(C)cccc1Cl)c1c[nH+]cn12 ZINC000013860347 563002098 /nfs/dbraw/zinc/00/20/98/563002098.db2.gz STQVCPJKSVZHHV-UHFFFAOYSA-N 2 2 467.957 4.308 1 0 JIAFLP CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3Cn3cc[nH+]c3)CC2)C1 ZINC000028959637 563088824 /nfs/dbraw/zinc/08/88/24/563088824.db2.gz NCVYFHYIDHHRRL-IZZNHLLZSA-N 2 2 492.067 4.357 1 0 JIAFLP CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3Cn3cc[nH+]c3)CC2)C1 ZINC000028959637 563088825 /nfs/dbraw/zinc/08/88/25/563088825.db2.gz NCVYFHYIDHHRRL-IZZNHLLZSA-N 2 2 492.067 4.357 1 0 JIAFLP COc1ccccc1C[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]Cc1ccccc1OC ZINC000029388979 563101523 /nfs/dbraw/zinc/10/15/23/563101523.db2.gz REOKINLHCZMXNQ-UHFFFAOYSA-N 4 2 484.729 4.493 1 0 JIAFLP CC(C)NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(=[NH2+])NC(C)C)c(O)c2)cc1O ZINC000040957016 563161064 /nfs/dbraw/zinc/16/10/64/563161064.db2.gz XOSLFJFUUAUIHJ-UHFFFAOYSA-N 2 2 456.587 4.373 1 0 JIAFLP CC(C)[NH+]1CCN([C@H](C[NH+]2CCN(CCCOc3cccc(F)c3)CC2)c2ccc(F)cc2)CC1 ZINC000045201172 563178065 /nfs/dbraw/zinc/17/80/65/563178065.db2.gz WTYIYMUVRJLCSY-MUUNZHRXSA-N 2 2 486.651 4.119 1 0 JIAFLP CCc1[nH+]c2ccc(C(=O)NCCCn3cc[nH+]c3)cn2c1N(C)Cc1ccc(Cl)cc1 ZINC000061908619 563210795 /nfs/dbraw/zinc/21/07/95/563210795.db2.gz XXJGLWBVQICIKM-UHFFFAOYSA-N 2 2 450.974 4.203 3 0 JIAFLP Cc1cc(N2CCC([NH3+])CC2)[nH+]c2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671969 562982654 /nfs/dbraw/zinc/98/26/54/562982654.db2.gz BEVTZBDUQNCQFB-UHFFFAOYSA-N 2 2 474.483 4.387 1 0 JIAFLP COc1cc(F)ccc1N1CC[NH+](CCCNc2c(C(=O)N(C)C)c[nH+]c3c(C)cccc23)CC1 ZINC000013764586 562990540 /nfs/dbraw/zinc/99/05/40/562990540.db2.gz YLYLJPNJSUBEEA-UHFFFAOYSA-N 2 2 479.600 4.017 1 0 JIAFLP CN1CC[NH+]([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(N)cc2)CC1 ZINC000028646249 563073334 /nfs/dbraw/zinc/07/33/34/563073334.db2.gz RKFYMGYINDCBFS-WJOKGBTCSA-N 2 2 485.720 4.351 1 0 JIAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CC[NH+](C)CC1 ZINC000040934039 563157166 /nfs/dbraw/zinc/15/71/66/563157166.db2.gz VLGRXJVJJVSIPO-UHFFFAOYSA-N 2 2 457.937 4.020 1 0 JIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5cccc(OC)c5o4)CC3)c2c1 ZINC000045228176 563180344 /nfs/dbraw/zinc/18/03/44/563180344.db2.gz AUZXOSQAMJRMRT-VWLOTQADSA-N 2 2 461.562 4.286 1 0 JIAFLP COc1cc2c(cc1OCCCC(C)C)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058568979 563207522 /nfs/dbraw/zinc/20/75/22/563207522.db2.gz BHTMDPGDPXZJBX-UHFFFAOYSA-N 3 2 484.689 4.101 1 0 JIAFLP COc1cc2c(cc1OCCCC(C)C)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058568979 563207523 /nfs/dbraw/zinc/20/75/23/563207523.db2.gz BHTMDPGDPXZJBX-UHFFFAOYSA-N 3 2 484.689 4.101 1 0 JIAFLP Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000006577196 562937636 /nfs/dbraw/zinc/93/76/36/562937636.db2.gz BOAVAHFEIGAIHE-UHFFFAOYSA-N 2 2 480.012 4.259 3 0 JIAFLP C[NH+]1CCN(c2ccc3c(nc(-c4ccc(F)cc4)n3-c3cc[nH+]c(NC4CCCC4)n3)n2)CC1 ZINC000027179881 563040741 /nfs/dbraw/zinc/04/07/41/563040741.db2.gz BARFMAOTOPEJFY-UHFFFAOYSA-N 2 2 472.572 4.123 1 0 JIAFLP C[N@@H+]1CCCC[C@@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028257468 563059256 /nfs/dbraw/zinc/05/92/56/563059256.db2.gz HYQRTEXAJMFRIG-HHHXNRCGSA-N 3 2 464.698 4.065 1 0 JIAFLP C[N@H+]1CCCC[C@@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028257468 563059257 /nfs/dbraw/zinc/05/92/57/563059257.db2.gz HYQRTEXAJMFRIG-HHHXNRCGSA-N 3 2 464.698 4.065 1 0 JIAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3ccccc3Cl)CC1=O)C2 ZINC000028649139 563073647 /nfs/dbraw/zinc/07/36/47/563073647.db2.gz RBSKYVYHTKRFQC-VWLOTQADSA-N 2 2 454.058 4.426 1 0 JIAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3ccccc3Cl)CC1=O)C2 ZINC000028649139 563073648 /nfs/dbraw/zinc/07/36/48/563073648.db2.gz RBSKYVYHTKRFQC-VWLOTQADSA-N 2 2 454.058 4.426 1 0 JIAFLP COc1ccc2c(c1)C[N@@H+](CC(=O)N[C@H](C[NH+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)CC2 ZINC000029134100 563097714 /nfs/dbraw/zinc/09/77/14/563097714.db2.gz ARACOAMEYRWPMF-JWCTUAFDSA-N 2 2 493.692 4.199 1 0 JIAFLP COc1ccc2c(c1)C[N@H+](CC(=O)N[C@H](C[NH+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)CC2 ZINC000029134100 563097716 /nfs/dbraw/zinc/09/77/16/563097716.db2.gz ARACOAMEYRWPMF-JWCTUAFDSA-N 2 2 493.692 4.199 1 0 JIAFLP COc1ccc2c(c1)C[NH+](CC(=O)N[C@H](C[N@@H+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)CC2 ZINC000029134100 563097718 /nfs/dbraw/zinc/09/77/18/563097718.db2.gz ARACOAMEYRWPMF-JWCTUAFDSA-N 2 2 493.692 4.199 1 0 JIAFLP COc1ccc2c(c1)C[NH+](CC(=O)N[C@H](C[N@H+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)CC2 ZINC000029134100 563097720 /nfs/dbraw/zinc/09/77/20/563097720.db2.gz ARACOAMEYRWPMF-JWCTUAFDSA-N 2 2 493.692 4.199 1 0 JIAFLP O=C1CC[C@@]2([NH2+]C/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000036221636 563124532 /nfs/dbraw/zinc/12/45/32/563124532.db2.gz SUEUOYXWDYAPQY-STNYYUMZSA-N 2 2 491.031 4.490 1 0 JIAFLP O=C1CC[C@@]2([NH2+]C/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000036221636 563124533 /nfs/dbraw/zinc/12/45/33/563124533.db2.gz SUEUOYXWDYAPQY-STNYYUMZSA-N 2 2 491.031 4.490 1 0 JIAFLP Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3cccc(N4CC[N@@H+](C)CC4=O)c3)CC2)n1 ZINC000038413361 563134394 /nfs/dbraw/zinc/13/43/94/563134394.db2.gz YSVUERNNHNURMJ-UHFFFAOYSA-N 2 2 472.633 4.155 1 0 JIAFLP Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3cccc(N4CC[N@H+](C)CC4=O)c3)CC2)n1 ZINC000038413361 563134395 /nfs/dbraw/zinc/13/43/95/563134395.db2.gz YSVUERNNHNURMJ-UHFFFAOYSA-N 2 2 472.633 4.155 1 0 JIAFLP COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OCC[NH+]1CCCC1 ZINC000040412153 563140992 /nfs/dbraw/zinc/14/09/92/563140992.db2.gz KYZYGNRBSALYHE-UHFFFAOYSA-N 2 2 458.921 4.353 1 0 JIAFLP Fc1ccc2[nH]c(-c3cccc(-c4ccc(C[NH+]5CCN(CC[NH+]6CCOCC6)CC5)cc4)c3)nc2c1 ZINC000045189950 563175444 /nfs/dbraw/zinc/17/54/44/563175444.db2.gz SVNNWPDKRKLVSR-UHFFFAOYSA-N 2 2 499.634 4.486 1 0 JIAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCc2cccc(C(=O)Nc3ccccc3)c2)c(Cl)c1 ZINC000013446242 562964259 /nfs/dbraw/zinc/96/42/59/562964259.db2.gz XMRWSGWMJXVXEL-UHFFFAOYSA-N 2 2 476.968 4.357 1 0 JIAFLP Cn1cc[nH+]c1-c1ccc2c(c1)c(C1CC[NH+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013493009 562970065 /nfs/dbraw/zinc/97/00/65/562970065.db2.gz FFQNIRWMHOFXPG-UHFFFAOYSA-N 2 2 486.595 4.375 1 0 JIAFLP CCCCCC(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714010 563077528 /nfs/dbraw/zinc/07/75/28/563077528.db2.gz DOCFAXMNRBCGDH-UHFFFAOYSA-N 2 2 460.066 4.394 1 0 JIAFLP CCCCCC(=O)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714010 563077530 /nfs/dbraw/zinc/07/75/30/563077530.db2.gz DOCFAXMNRBCGDH-UHFFFAOYSA-N 2 2 460.066 4.394 1 0 JIAFLP COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCC[NH+]1CCCCC1 ZINC000040412947 563141084 /nfs/dbraw/zinc/14/10/84/563141084.db2.gz IQRQPBXCRBANDP-UHFFFAOYSA-N 2 2 455.509 4.262 1 0 JIAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](C2CC2)CC1 ZINC000040935228 563157655 /nfs/dbraw/zinc/15/76/55/563157655.db2.gz NHHQYRXTLMSJAV-UHFFFAOYSA-N 2 2 467.520 4.039 1 0 JIAFLP c1ccc2[nH]c(-c3cccc(-c4cccc(C[NH+]5CCN(CC[NH+]6CCOCC6)CC5)c4)c3)nc2c1 ZINC000045201178 563178034 /nfs/dbraw/zinc/17/80/34/563178034.db2.gz DYMVENUFJZHMAK-UHFFFAOYSA-N 2 2 481.644 4.347 1 0 JIAFLP CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cc[nH+]c3)c2)CCCCC1 ZINC000058523369 563206879 /nfs/dbraw/zinc/20/68/79/563206879.db2.gz AGZWJSVSGAGFQV-IZZNHLLZSA-N 2 2 482.575 4.008 1 0 JIAFLP O=C([C@H]1CC12CC[NH+](Cc1cccc3cccnc31)CC2)N1CC[NH+](Cc2cccs2)CC1 ZINC000011815207 562957804 /nfs/dbraw/zinc/95/78/04/562957804.db2.gz NMHKBXXOYRKBOP-XMMPIXPASA-N 2 2 460.647 4.243 1 0 JIAFLP Cc1ccccc1C(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714028 563077508 /nfs/dbraw/zinc/07/75/08/563077508.db2.gz IPMKBBDSSNDQFN-UHFFFAOYSA-N 2 2 480.056 4.436 1 0 JIAFLP Cc1ccccc1C(=O)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714028 563077510 /nfs/dbraw/zinc/07/75/10/563077510.db2.gz IPMKBBDSSNDQFN-UHFFFAOYSA-N 2 2 480.056 4.436 1 0 JIAFLP c1cn(-c2ccc([C@@H]3C[N@@H+]4CCC[C@@H]4c4cc(OCCC[NH+]5CCOCC5)ccc43)cc2)c[nH+]1 ZINC000028903361 563086396 /nfs/dbraw/zinc/08/63/96/563086396.db2.gz SURMDNBXOGRWFS-WUFINQPMSA-N 3 2 458.606 4.256 1 0 JIAFLP c1cn(-c2ccc([C@@H]3C[N@H+]4CCC[C@@H]4c4cc(OCCC[NH+]5CCOCC5)ccc43)cc2)c[nH+]1 ZINC000028903361 563086398 /nfs/dbraw/zinc/08/63/98/563086398.db2.gz SURMDNBXOGRWFS-WUFINQPMSA-N 3 2 458.606 4.256 1 0 JIAFLP CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)[NH+]1CCCC1 ZINC000040401445 563139462 /nfs/dbraw/zinc/13/94/62/563139462.db2.gz QWGGGPZPGZEDSN-AREMUKBSSA-N 2 2 483.603 4.472 1 0 JIAFLP c1cn(-c2ccc(OCC[NH+](Cc3ccc4c(c3)OCO4)Cc3ccc4c(c3)OCO4)cc2)c[nH+]1 ZINC000003819342 562929195 /nfs/dbraw/zinc/92/91/95/562929195.db2.gz WPWUABDSYBUYSZ-UHFFFAOYSA-N 2 2 471.513 4.411 1 0 JIAFLP O=C(Cc1cccc2ccccc21)N1CCC(C[NH2+]CCCC[NH2+]CC[NH+]2CCCCC2)CC1 ZINC000022940991 563019750 /nfs/dbraw/zinc/01/97/50/563019750.db2.gz KRSXCQRTAPETOU-UHFFFAOYSA-N 3 2 464.698 4.066 1 0 JIAFLP Cc1c2cc(Cl)ccc2oc1S(=O)(=O)Nc1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1 ZINC000026727573 563034062 /nfs/dbraw/zinc/03/40/62/563034062.db2.gz KGCXXBXMVBYUPH-UHFFFAOYSA-N 2 2 456.955 4.153 1 0 JIAFLP CCc1[nH+]ccn1[C@H](c1c[nH+]cn1C)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12 ZINC000028712111 563076792 /nfs/dbraw/zinc/07/67/92/563076792.db2.gz QZTKVVWCNAQOLI-QHCPKHFHSA-N 2 2 469.940 4.123 1 0 JIAFLP CC(C)Oc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CC[NH+](C)CC1 ZINC000040935652 563157846 /nfs/dbraw/zinc/15/78/46/563157846.db2.gz VFSYNAOOMIOLQC-UHFFFAOYSA-N 2 2 471.964 4.409 1 0 JIAFLP c1cc(-c2ccc(C[NH+]3CCN(CC[NH+]4CCOCC4)CC3)cc2)sc1-c1nc2ccccc2[nH]1 ZINC000045228248 563180409 /nfs/dbraw/zinc/18/04/09/563180409.db2.gz XCWIYZUQFJQKOI-UHFFFAOYSA-N 2 2 487.673 4.408 1 0 JIAFLP Nc1nc(Nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc2)cc[nH+]1 ZINC000014957528 563007957 /nfs/dbraw/zinc/00/79/57/563007957.db2.gz CIKVOSWVTAMFQS-FQEVSTJZSA-N 2 2 451.534 4.295 1 0 JIAFLP CC[NH+]1CCC(CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027994067 563054093 /nfs/dbraw/zinc/05/40/93/563054093.db2.gz FMNZYKRFEJMYLF-HHHXNRCGSA-N 2 2 467.057 4.189 1 0 JIAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 ZINC000028903177 563086340 /nfs/dbraw/zinc/08/63/40/563086340.db2.gz MUDNFYFQYCKQEI-UHFFFAOYSA-N 2 2 463.973 4.023 1 0 JIAFLP Cc1ccc(-c2cc(C[N@H+](Cc3cccc(Br)c3)[C@H](CCCC[NH3+])C(N)=O)no2)cc1 ZINC000029557418 563106761 /nfs/dbraw/zinc/10/67/61/563106761.db2.gz DOXWBXDNJLZUBI-JOCHJYFZSA-N 2 2 485.426 4.398 1 0 JIAFLP Cc1ccc(-c2cc(C[N@@H+](Cc3cccc(Br)c3)[C@H](CCCC[NH3+])C(N)=O)no2)cc1 ZINC000029557418 563106762 /nfs/dbraw/zinc/10/67/62/563106762.db2.gz DOXWBXDNJLZUBI-JOCHJYFZSA-N 2 2 485.426 4.398 1 0 JIAFLP [NH3+]C1CCN(c2nc(NCCCc3ccc(O)cc3)[nH+]c(NCc3cccc4ccccc43)n2)CC1 ZINC000045189039 563175080 /nfs/dbraw/zinc/17/50/80/563175080.db2.gz MRBQAOOCXKOCRY-UHFFFAOYSA-N 2 2 483.620 4.315 1 0 JIAFLP [NH3+]C1CCN(c2nc(NCc3cccc4ccccc43)nc(NCCCc3ccc(O)cc3)[nH+]2)CC1 ZINC000045189039 563175081 /nfs/dbraw/zinc/17/50/81/563175081.db2.gz MRBQAOOCXKOCRY-UHFFFAOYSA-N 2 2 483.620 4.315 1 0 JIAFLP [NH3+]C1CCN(c2nc(NCCCc3ccc(O)cc3)nc(NCc3cccc4ccccc43)[nH+]2)CC1 ZINC000045189039 563175082 /nfs/dbraw/zinc/17/50/82/563175082.db2.gz MRBQAOOCXKOCRY-UHFFFAOYSA-N 2 2 483.620 4.315 1 0 JIAFLP COc1nc2c(cc1F)ncc(Cl)c2CC[NH+]1CCC([NH2+]Cc2ccc3c(c2)NCCO3)CC1 ZINC000045191214 563175805 /nfs/dbraw/zinc/17/58/05/563175805.db2.gz HWOIQHMZNYSLRV-UHFFFAOYSA-N 2 2 485.991 4.032 1 0 JIAFLP C[C@H](Cc1ccc(NC(=O)Cc2[nH+]ccn2Cc2ccccc2)cc1)[NH2+]C[C@H](O)COc1ccccc1 ZINC000040874862 581094819 /nfs/dbraw/zinc/09/48/19/581094819.db2.gz HFHHNHNEBZCVRQ-KCWPFWIISA-N 2 2 498.627 4.073 1 0 JIAFLP O=C(CCc1ccccc1)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027631800 563047623 /nfs/dbraw/zinc/04/76/23/563047623.db2.gz JFVCCYXOHPSPQG-UHFFFAOYSA-N 2 2 494.083 4.447 1 0 JIAFLP O=C(CCc1ccccc1)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027631800 563047626 /nfs/dbraw/zinc/04/76/26/563047626.db2.gz JFVCCYXOHPSPQG-UHFFFAOYSA-N 2 2 494.083 4.447 1 0 JIAFLP COc1cc2[nH+]c(N3CCC([N@@H+]4CCC[C@@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040425373 563143131 /nfs/dbraw/zinc/14/31/31/563143131.db2.gz VQVJOORGRHBCAX-HXUWFJFHSA-N 2 2 497.684 4.455 1 0 JIAFLP COc1cc2[nH+]c(N3CCC([N@H+]4CCC[C@@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040425373 563143132 /nfs/dbraw/zinc/14/31/32/563143132.db2.gz VQVJOORGRHBCAX-HXUWFJFHSA-N 2 2 497.684 4.455 1 0 JIAFLP CC(C)[NH+]1CCN([C@@H](C[NH+]2CCN(CCCOc3cccc(F)c3)CC2)c2ccc(F)cc2)CC1 ZINC000045201170 563178104 /nfs/dbraw/zinc/17/81/04/563178104.db2.gz WTYIYMUVRJLCSY-NDEPHWFRSA-N 2 2 486.651 4.119 1 0 JIAFLP Cc1cccc(C[NH2+]CC(=O)c2cn3c(n2)nc(C)c(C[NH3+])c3-c2ccc(Cl)cc2Cl)n1 ZINC000058568319 563207462 /nfs/dbraw/zinc/20/74/62/563207462.db2.gz KWLWWMALNGTAQY-UHFFFAOYSA-N 2 2 469.376 4.146 1 0 JIAFLP c1cncc(OC2CC[NH+](Cc3ccc4c(c3)C[N@@H+](Cc3ccc5c(c3)OCO5)CCO4)CC2)c1 ZINC000012047890 562958893 /nfs/dbraw/zinc/95/88/93/562958893.db2.gz GNBYXWRBCJIPBW-UHFFFAOYSA-N 2 2 473.573 4.248 1 0 JIAFLP c1cncc(OC2CC[NH+](Cc3ccc4c(c3)C[N@H+](Cc3ccc5c(c3)OCO5)CCO4)CC2)c1 ZINC000012047890 562958894 /nfs/dbraw/zinc/95/88/94/562958894.db2.gz GNBYXWRBCJIPBW-UHFFFAOYSA-N 2 2 473.573 4.248 1 0 JIAFLP CN(C(=O)c1cccc(COc2ccc(N3C(=[NH2+])NC(=[NH2+])NC3(C)C)cc2Cl)c1)c1ccccc1 ZINC000016955420 563013227 /nfs/dbraw/zinc/01/32/27/563013227.db2.gz ISZBFIIZBNLMFU-UHFFFAOYSA-N 2 2 490.995 4.381 1 0 JIAFLP C[NH+]1CCN(C2=[NH+]c3ccccc3[C@@H](CC(=O)NCc3ccccc3)N2c2ccccc2)CC1 ZINC000027081061 563038959 /nfs/dbraw/zinc/03/89/59/563038959.db2.gz MVQDDDPVGORFBZ-AREMUKBSSA-N 2 2 453.590 4.189 1 0 JIAFLP O=C1CC[C@@]2([NH2+]CCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000035050557 563118558 /nfs/dbraw/zinc/11/85/58/563118558.db2.gz AXLHFOFZVNWFHI-HBMTYJCASA-N 2 2 479.020 4.019 1 0 JIAFLP O=C1CC[C@@]2([NH2+]CCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000035050557 563118559 /nfs/dbraw/zinc/11/85/59/563118559.db2.gz AXLHFOFZVNWFHI-HBMTYJCASA-N 2 2 479.020 4.019 1 0 JIAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CCOc4ccc(F)cc4Cl)CC3)c2c1 ZINC000045167008 563172845 /nfs/dbraw/zinc/17/28/45/563172845.db2.gz IJVTZYRHUACIHK-DEOSSOPVSA-N 2 2 473.976 4.202 1 0 JIAFLP CCCc1cc(OCCCOc2ccccc2)ccc1OCCCON1C(=[NH2+])NC(N)=[NH+]C1(C)C ZINC000045189658 563175322 /nfs/dbraw/zinc/17/53/22/563175322.db2.gz PIEHCUBKVCGUMW-UHFFFAOYSA-N 2 2 483.613 4.288 1 0 JIAFLP Cn1c(Cc2ccc(C(N)=[NH2+])cc2)[nH+]c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21 ZINC000013473164 562966166 /nfs/dbraw/zinc/96/61/66/562966166.db2.gz SGSLVQYAGBCGFJ-UHFFFAOYSA-N 2 2 469.570 4.402 1 0 JIAFLP COc1cc2c(cc1NCC[NH+]1CCOCC1)nc(Nc1c(C)cccc1Cl)c1c[nH+]cn12 ZINC000013860348 563002070 /nfs/dbraw/zinc/00/20/70/563002070.db2.gz UBAMOLBWSOXUPW-UHFFFAOYSA-N 2 2 466.973 4.341 1 0 JIAFLP C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4[nH]cc(-c5cccnc5)[nH+]4)c3)cc2)CC1 ZINC000040913819 563155040 /nfs/dbraw/zinc/15/50/40/563155040.db2.gz KZYJNUNLHGAVQH-UHFFFAOYSA-N 2 2 467.577 4.215 1 0 JIAFLP CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4[nH]cc(-c5cccnc5)[nH+]4)c3)cc2)CC1 ZINC000040913819 563155041 /nfs/dbraw/zinc/15/50/41/563155041.db2.gz KZYJNUNLHGAVQH-UHFFFAOYSA-N 2 2 467.577 4.215 1 0 JIAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1N1CC[NH+](C)CC1 ZINC000040936102 563157974 /nfs/dbraw/zinc/15/79/74/563157974.db2.gz CHMZKHPXLLBHBS-UHFFFAOYSA-N 2 2 457.937 4.020 1 0 JIAFLP CS(=O)(=O)CC[NH2+]Cc1nc(-c2ccc3c(Nc4ccc(F)c(O)c4)cc[nH+]c3c2)cs1 ZINC000045228907 563180568 /nfs/dbraw/zinc/18/05/68/563180568.db2.gz XQNOVAUXVQMZIU-UHFFFAOYSA-N 2 2 472.567 4.081 1 0 JIAFLP CC[C@H](C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH+]1C ZINC000045284098 563183544 /nfs/dbraw/zinc/18/35/44/563183544.db2.gz HAXRVMSEENTMGD-GLSIXWEXSA-N 2 2 493.692 4.285 1 0 JIAFLP CC[C@H](C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH+]1C ZINC000045284098 563183545 /nfs/dbraw/zinc/18/35/45/563183545.db2.gz HAXRVMSEENTMGD-GLSIXWEXSA-N 2 2 493.692 4.285 1 0 JIAFLP CC[C@H](C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[N@@H+]1C ZINC000045284098 563183546 /nfs/dbraw/zinc/18/35/46/563183546.db2.gz HAXRVMSEENTMGD-GLSIXWEXSA-N 2 2 493.692 4.285 1 0 JIAFLP CC[C@H](C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[N@H+]1C ZINC000045284098 563183547 /nfs/dbraw/zinc/18/35/47/563183547.db2.gz HAXRVMSEENTMGD-GLSIXWEXSA-N 2 2 493.692 4.285 1 0 JIAFLP CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](Cc2c[nH+]c(C)[nH]2)CC3)cc1 ZINC000049014403 563197128 /nfs/dbraw/zinc/19/71/28/563197128.db2.gz IEWQTFGFLPFFRK-UHFFFAOYSA-N 2 2 452.624 4.462 1 0 JIAFLP CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](Cc2c[nH+]c(C)[nH]2)CC3)cc1 ZINC000049014403 563197129 /nfs/dbraw/zinc/19/71/29/563197129.db2.gz IEWQTFGFLPFFRK-UHFFFAOYSA-N 2 2 452.624 4.462 1 0 JIAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3ccccc32)c1 ZINC000049033971 563198283 /nfs/dbraw/zinc/19/82/83/563198283.db2.gz VODCHRGJIRFVGV-UHFFFAOYSA-N 2 2 481.522 4.283 1 0 JIAFLP