smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[NH+](C2(CNS(=O)(=O)C3CC3)CCCC2)CC1 ZINC000823789482 758275072 /nfs/dbraw/zinc/27/50/72/758275072.db2.gz WMZHEAYEWUSLEJ-UHFFFAOYSA-N 1 2 301.456 0.628 50 0 DCAALO Cc1cccc2nc(CNS(=O)(=O)N3CC[NH+](C)CC3)cn21 ZINC000823791306 758275255 /nfs/dbraw/zinc/27/52/55/758275255.db2.gz XCXLGJUECPIRPO-UHFFFAOYSA-N 1 2 323.422 0.225 50 0 DCAALO C[C@@H]1CN(C(=O)c2ccc3nncn3c2)C[C@@H]1[NH+]1CCOCC1 ZINC000078896747 185124510 /nfs/dbraw/zinc/12/45/10/185124510.db2.gz XSEOCTJFYMTGHF-OCCSQVGLSA-N 1 2 315.377 0.522 50 0 DCAALO Nc1cc(N2CCC[C@@]3(CCC(=O)N(CCCO)C3)C2)[nH+]cn1 ZINC000082161156 185174052 /nfs/dbraw/zinc/17/40/52/185174052.db2.gz RODUHNYFUPKHPR-MRXNPFEDSA-N 1 2 319.409 0.650 50 0 DCAALO O=C1NCCN1C1C[NH+](Cc2cnc(N3CCOCC3)s2)C1 ZINC000328594956 231236286 /nfs/dbraw/zinc/23/62/86/231236286.db2.gz GQUKHDWYWQWMSP-UHFFFAOYSA-N 1 2 323.422 0.394 50 0 DCAALO CCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OCC)cc1 ZINC000072167764 191066526 /nfs/dbraw/zinc/06/65/26/191066526.db2.gz YUNUMVCGQJIHOV-OAHLLOKOSA-N 1 2 319.405 0.912 50 0 DCAALO CCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OCC)cc1 ZINC000072167764 191066529 /nfs/dbraw/zinc/06/65/29/191066529.db2.gz YUNUMVCGQJIHOV-OAHLLOKOSA-N 1 2 319.405 0.912 50 0 DCAALO C[C@H](C(=O)N1CCC(Nc2cccnn2)CC1)[NH+]1CCOCC1 ZINC000072279599 191100543 /nfs/dbraw/zinc/10/05/43/191100543.db2.gz MGSGCVIVOUCTHE-CYBMUJFWSA-N 1 2 319.409 0.600 50 0 DCAALO COCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000003427442 181018379 /nfs/dbraw/zinc/01/83/79/181018379.db2.gz HVOOCHYMHWBDDD-UHFFFAOYSA-N 1 2 314.411 0.076 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000005452519 181244647 /nfs/dbraw/zinc/24/46/47/181244647.db2.gz DSUDCBWCGPJSLG-UHFFFAOYSA-N 1 2 313.317 0.233 50 0 DCAALO CC[C@H](CO)NC(=O)NCc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC000180539545 199173294 /nfs/dbraw/zinc/17/32/94/199173294.db2.gz ILGYSNSKARWARD-GXTWGEPZSA-N 1 2 322.409 0.877 50 0 DCAALO Cn1cc[nH+]c1[C@H]1CN(C(=O)c2ccc(=O)[nH]c2)CCN1C ZINC000276507882 238320369 /nfs/dbraw/zinc/32/03/69/238320369.db2.gz CFVAVZOABMZVGE-GFCCVEGCSA-N 1 2 301.350 0.650 50 0 DCAALO Cc1ccc2[nH+]c(CNC(=O)CC[C@H]3NC(=O)NC3=O)cn2c1 ZINC000092045615 193147000 /nfs/dbraw/zinc/14/70/00/193147000.db2.gz MDRBNTIBUIAKKL-LLVKDONJSA-N 1 2 315.333 0.247 50 0 DCAALO CCn1nnc2cc(C(=O)NCC[NH+]3CCOCC3)ccc21 ZINC000022356605 182319702 /nfs/dbraw/zinc/31/97/02/182319702.db2.gz VXQQUBKOMNFSQZ-UHFFFAOYSA-N 1 2 303.366 0.513 50 0 DCAALO Cn1ncc(C(=O)NCC[NH+]2CCOCC2)c1-n1cccc1 ZINC000040512838 183087961 /nfs/dbraw/zinc/08/79/61/183087961.db2.gz UJPNWYODTAVJIJ-UHFFFAOYSA-N 1 2 303.366 0.273 50 0 DCAALO Cn1nc(C(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccco1 ZINC000040745774 183128005 /nfs/dbraw/zinc/12/80/05/183128005.db2.gz MJDVQPIJLSUGPB-UHFFFAOYSA-N 1 2 317.349 0.653 50 0 DCAALO O=C(C1CC[NH+](Cc2nnnn2C2CC2)CC1)N1CCOCC1 ZINC000044071206 183393201 /nfs/dbraw/zinc/39/32/01/183393201.db2.gz WNNKOTKMXCTDIW-UHFFFAOYSA-N 1 2 320.397 0.079 50 0 DCAALO CCOC(=O)C1CC[NH+]([C@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000057378946 184036396 /nfs/dbraw/zinc/03/63/96/184036396.db2.gz KFROGWWBPRYNOB-SNVBAGLBSA-N 1 2 322.413 0.856 50 0 DCAALO O=S(=O)(N1CCCC1)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000058392154 184111532 /nfs/dbraw/zinc/11/15/32/184111532.db2.gz WIYLZRCFEQBGQR-CYBMUJFWSA-N 1 2 303.428 0.124 50 0 DCAALO C[N@H+](CCc1cccs1)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000058304825 184102994 /nfs/dbraw/zinc/10/29/94/184102994.db2.gz UZVXWZYYDSVRGI-NSHDSACASA-N 1 2 316.448 0.526 50 0 DCAALO C[N@@H+](CCc1cccs1)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000058304825 184102996 /nfs/dbraw/zinc/10/29/96/184102996.db2.gz UZVXWZYYDSVRGI-NSHDSACASA-N 1 2 316.448 0.526 50 0 DCAALO C[C@@H](c1nc(N)nc(N(C)C)n1)[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000065415447 184340777 /nfs/dbraw/zinc/34/07/77/184340777.db2.gz PSDPHGLXSAWWPK-JTQLQIEISA-N 1 2 321.429 0.381 50 0 DCAALO CCc1c[nH+]c(C)nc1NC[C@@H]1CN(S(C)(=O)=O)CCO1 ZINC000065430249 184343572 /nfs/dbraw/zinc/34/35/72/184343572.db2.gz IXLOPWQFNKDPFU-GFCCVEGCSA-N 1 2 314.411 0.420 50 0 DCAALO C[C@@H]1C[NH+](CCNC(=O)NCCCn2ccnc2)C[C@@H](C)O1 ZINC000065452705 184346802 /nfs/dbraw/zinc/34/68/02/184346802.db2.gz BFFLQNKFNRJBKM-ZIAGYGMSSA-N 1 2 309.414 0.682 50 0 DCAALO C[C@@H]1CN(CCNC(=O)NCCCn2cc[nH+]c2)C[C@@H](C)O1 ZINC000065452705 184346804 /nfs/dbraw/zinc/34/68/04/184346804.db2.gz BFFLQNKFNRJBKM-ZIAGYGMSSA-N 1 2 309.414 0.682 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)c2[nH]nc3ccccc32)CC1 ZINC000065451852 184346977 /nfs/dbraw/zinc/34/69/77/184346977.db2.gz KTTDZPXYWFJBDY-UHFFFAOYSA-N 1 2 315.377 0.457 50 0 DCAALO CCC(=O)N[C@@H]1CCCN(c2ncnc3c2C[N@H+](C)CC3)C1 ZINC000065590819 184369864 /nfs/dbraw/zinc/36/98/64/184369864.db2.gz IIJFUGJEKRHHKV-GFCCVEGCSA-N 1 2 303.410 0.960 50 0 DCAALO CCC(=O)N[C@@H]1CCCN(c2ncnc3c2C[N@@H+](C)CC3)C1 ZINC000065590819 184369865 /nfs/dbraw/zinc/36/98/65/184369865.db2.gz IIJFUGJEKRHHKV-GFCCVEGCSA-N 1 2 303.410 0.960 50 0 DCAALO COC[C@@H]1[C@H](NC(=O)C[N@H+](C)Cc2cccnc2)[C@@H]2CCO[C@H]12 ZINC000219888528 257273803 /nfs/dbraw/zinc/27/38/03/257273803.db2.gz NLUNPCVBLCBIRF-ABFRBSLYSA-N 1 2 319.405 0.680 50 0 DCAALO COC[C@@H]1[C@H](NC(=O)C[N@@H+](C)Cc2cccnc2)[C@@H]2CCO[C@H]12 ZINC000219888528 257273805 /nfs/dbraw/zinc/27/38/05/257273805.db2.gz NLUNPCVBLCBIRF-ABFRBSLYSA-N 1 2 319.405 0.680 50 0 DCAALO C[NH2+]Cc1nnc(SCc2n[nH]c(C)n2)n1C[C@H]1CCCO1 ZINC000426535884 257246786 /nfs/dbraw/zinc/24/67/86/257246786.db2.gz NPFZDNVQYRGVQU-SNVBAGLBSA-N 1 2 323.426 0.895 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)N1CCNC1=O ZINC000013041040 395688424 /nfs/dbraw/zinc/68/84/24/395688424.db2.gz YQPZAVUSVUIMMT-UHFFFAOYSA-N 1 2 304.350 0.066 50 0 DCAALO COC(=O)c1nnn(-c2nonc2N)c1C[NH+]1CCCCC1 ZINC000000051836 395679716 /nfs/dbraw/zinc/67/97/16/395679716.db2.gz IDVBHBPYGIROOY-UHFFFAOYSA-N 1 2 307.314 0.005 50 0 DCAALO CC(=O)Nc1ccc(NC(=O)[C@H]2C=C(O)NC(=[NH2+])S2)cc1 ZINC000000299777 395680201 /nfs/dbraw/zinc/68/02/01/395680201.db2.gz CZPRXHFJLDCLGJ-SNVBAGLBSA-N 1 2 306.347 0.930 50 0 DCAALO CNC(=O)NC(=O)[C@H](C)[N@H+](C)CC(=O)Nc1cccc(OC)c1 ZINC000008065726 395683890 /nfs/dbraw/zinc/68/38/90/395683890.db2.gz XZLTUBNMBDKFMB-JTQLQIEISA-N 1 2 322.365 0.410 50 0 DCAALO CNC(=O)NC(=O)[C@H](C)[N@@H+](C)CC(=O)Nc1cccc(OC)c1 ZINC000008065726 395683891 /nfs/dbraw/zinc/68/38/91/395683891.db2.gz XZLTUBNMBDKFMB-JTQLQIEISA-N 1 2 322.365 0.410 50 0 DCAALO CN(C)C(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000030968917 395704694 /nfs/dbraw/zinc/70/46/94/395704694.db2.gz VOCDXRZPZKTFFT-AWEZNQCLSA-N 1 2 307.394 0.726 50 0 DCAALO COc1c(C(=O)N2CC[NH+](C)CC2)nnn1Cc1ccccc1 ZINC000096183483 395747386 /nfs/dbraw/zinc/74/73/86/395747386.db2.gz DFWWYXDUUDQYJP-UHFFFAOYSA-N 1 2 315.377 0.723 50 0 DCAALO CCCN1C(=O)N[C@@H](CC(=O)N2CCc3[nH]c[nH+]c3C2)C1=O ZINC000096138129 395745995 /nfs/dbraw/zinc/74/59/95/395745995.db2.gz BSECNOSQYGLRNW-JTQLQIEISA-N 1 2 305.338 0.015 50 0 DCAALO CCCN1C(=O)N[C@@H](CC(=O)N2CCc3[nH+]c[nH]c3C2)C1=O ZINC000096138129 395745998 /nfs/dbraw/zinc/74/59/98/395745998.db2.gz BSECNOSQYGLRNW-JTQLQIEISA-N 1 2 305.338 0.015 50 0 DCAALO OCCn1ncc2c1nc[nH+]c2NCCNc1ncccn1 ZINC000097200374 395755764 /nfs/dbraw/zinc/75/57/64/395755764.db2.gz YNVYBQDWXPIRAY-UHFFFAOYSA-N 1 2 300.326 0.133 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1ccc(-n2cnnn2)cc1 ZINC000047152071 395788520 /nfs/dbraw/zinc/78/85/20/395788520.db2.gz IFYLBCRSKMRTIE-GFCCVEGCSA-N 1 2 316.365 0.113 50 0 DCAALO O=C(c1ccc(C[NH+]2CCCC2)o1)N1CCS(=O)(=O)CC1 ZINC000097713465 395760435 /nfs/dbraw/zinc/76/04/35/395760435.db2.gz ZVUPTEWBRXYUJL-UHFFFAOYSA-N 1 2 312.391 0.746 50 0 DCAALO Cc1ccc(N2C(=O)C[C@@H]([NH2+][C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000101622741 395766129 /nfs/dbraw/zinc/76/61/29/395766129.db2.gz MPVACWMXHVRPFD-DGCLKSJQSA-N 1 2 322.386 0.404 50 0 DCAALO CC(C)n1cncc1C[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000102541071 395770558 /nfs/dbraw/zinc/77/05/58/395770558.db2.gz SGWQQJIGKFSXPG-UHFFFAOYSA-N 1 2 300.428 0.978 50 0 DCAALO CC(C)n1c[nH+]cc1CN1CCC(NS(C)(=O)=O)CC1 ZINC000102541071 395770560 /nfs/dbraw/zinc/77/05/60/395770560.db2.gz SGWQQJIGKFSXPG-UHFFFAOYSA-N 1 2 300.428 0.978 50 0 DCAALO COC(=O)[C@@](C)(O)CN1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000225561917 395862289 /nfs/dbraw/zinc/86/22/89/395862289.db2.gz NCCXCOOQZYZIDY-INIZCTEOSA-N 1 2 308.378 0.434 50 0 DCAALO NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N@@H+]1CC(=O)NCC(F)(F)F ZINC000229316587 395874264 /nfs/dbraw/zinc/87/42/64/395874264.db2.gz OUNLBXISZQNYNT-GUBZILKMSA-N 1 2 307.316 0.783 50 0 DCAALO NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N@H+]1CC(=O)NCC(F)(F)F ZINC000229316587 395874267 /nfs/dbraw/zinc/87/42/67/395874267.db2.gz OUNLBXISZQNYNT-GUBZILKMSA-N 1 2 307.316 0.783 50 0 DCAALO Cc1cc(C(=O)N2CC[NH+](Cc3ccn(C)c(=O)c3)CC2)on1 ZINC000052967025 395874398 /nfs/dbraw/zinc/87/43/98/395874398.db2.gz WFFVNINKDURVQZ-UHFFFAOYSA-N 1 2 316.361 0.640 50 0 DCAALO C[C@H]1CC(=O)c2cc(C(=O)N3CC[NH+](C)CC3)c(=O)[nH]c2C1 ZINC000061720706 395970754 /nfs/dbraw/zinc/97/07/54/395970754.db2.gz BPLQIRDAMFSVMX-SNVBAGLBSA-N 1 2 303.362 0.528 50 0 DCAALO NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[N@@H+]1CC(=O)NCC(F)(F)F ZINC000247744449 395977982 /nfs/dbraw/zinc/97/79/82/395977982.db2.gz OUNLBXISZQNYNT-AEJSXWLSSA-N 1 2 307.316 0.783 50 0 DCAALO NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1CC(=O)NCC(F)(F)F ZINC000247744449 395977984 /nfs/dbraw/zinc/97/79/84/395977984.db2.gz OUNLBXISZQNYNT-AEJSXWLSSA-N 1 2 307.316 0.783 50 0 DCAALO Nc1cc(=O)[nH]c(CCNc2cc(N3CCCCC3)nc[nH+]2)n1 ZINC000065493042 395993887 /nfs/dbraw/zinc/99/38/87/395993887.db2.gz RUSYLSOJOBAFPF-UHFFFAOYSA-N 1 2 315.381 0.787 50 0 DCAALO Nc1cc(=O)[nH]c(CCNc2cc(N3CCCCC3)[nH+]cn2)n1 ZINC000065493042 395993891 /nfs/dbraw/zinc/99/38/91/395993891.db2.gz RUSYLSOJOBAFPF-UHFFFAOYSA-N 1 2 315.381 0.787 50 0 DCAALO O=C1NCCN2CCN(c3cc(N4CCCCC4)[nH+]cn3)C[C@@H]12 ZINC000065452291 395994048 /nfs/dbraw/zinc/99/40/48/395994048.db2.gz LORWRWLSBNDPJM-ZDUSSCGKSA-N 1 2 316.409 0.087 50 0 DCAALO CN(C)c1[nH+]cccc1O[C@@H]1CCN(S(=O)(=O)N(C)C)C1 ZINC000252509079 396022253 /nfs/dbraw/zinc/02/22/53/396022253.db2.gz YCCOAFVIDOUDKW-LLVKDONJSA-N 1 2 314.411 0.407 50 0 DCAALO CCN1CCO[C@H](C[N@@H+]2CCC[C@H]2C(=O)NCC(F)(F)F)C1 ZINC000249694994 396011335 /nfs/dbraw/zinc/01/13/35/396011335.db2.gz QCCPKTMJYDMQIR-RYUDHWBXSA-N 1 2 323.359 0.850 50 0 DCAALO CCN1CCO[C@H](C[N@H+]2CCC[C@H]2C(=O)NCC(F)(F)F)C1 ZINC000249694994 396011337 /nfs/dbraw/zinc/01/13/37/396011337.db2.gz QCCPKTMJYDMQIR-RYUDHWBXSA-N 1 2 323.359 0.850 50 0 DCAALO COC(=O)c1ccc(N2CC[NH+](Cc3cccnc3)CC2)nn1 ZINC000069774977 396090381 /nfs/dbraw/zinc/09/03/81/396090381.db2.gz ONZOLTUWQXGXIW-UHFFFAOYSA-N 1 2 313.361 0.980 50 0 DCAALO O=C(c1cnccn1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000069775606 396090443 /nfs/dbraw/zinc/09/04/43/396090443.db2.gz MIYXEZXXYWIHRE-MRXNPFEDSA-N 1 2 312.373 0.968 50 0 DCAALO c1ncn(C[C@@H]2C[N@H+](Cc3ccc4c(c3)OCCO4)CCO2)n1 ZINC000069842324 396092253 /nfs/dbraw/zinc/09/22/53/396092253.db2.gz SAJPTOICXRWSMT-AWEZNQCLSA-N 1 2 316.361 0.950 50 0 DCAALO c1ncn(C[C@@H]2C[N@@H+](Cc3ccc4c(c3)OCCO4)CCO2)n1 ZINC000069842324 396092256 /nfs/dbraw/zinc/09/22/56/396092256.db2.gz SAJPTOICXRWSMT-AWEZNQCLSA-N 1 2 316.361 0.950 50 0 DCAALO COCCN1CC[NH+](Cc2cccc(OCC(N)=O)c2)CC1 ZINC000069841905 396092410 /nfs/dbraw/zinc/09/24/10/396092410.db2.gz OELYXVRCIWNQIF-UHFFFAOYSA-N 1 2 307.394 0.315 50 0 DCAALO Cn1nccc1C(=O)N1CC(c2noc([C@@H]3CCC[N@@H+]3C)n2)C1 ZINC000169789129 396093550 /nfs/dbraw/zinc/09/35/50/396093550.db2.gz ICICIYCLVOLYLF-NSHDSACASA-N 1 2 316.365 0.809 50 0 DCAALO Cn1nccc1C(=O)N1CC(c2noc([C@@H]3CCC[N@H+]3C)n2)C1 ZINC000169789129 396093554 /nfs/dbraw/zinc/09/35/54/396093554.db2.gz ICICIYCLVOLYLF-NSHDSACASA-N 1 2 316.365 0.809 50 0 DCAALO O=C([C@@H]1COCCO1)N(CC[NH+]1CCOCC1)c1ccccc1 ZINC000072069147 396126840 /nfs/dbraw/zinc/12/68/40/396126840.db2.gz VAROMFQOBIWHMN-INIZCTEOSA-N 1 2 320.389 0.767 50 0 DCAALO CC(=O)N[C@](C)(C(=O)N[C@H]1CCc2[nH+]c(C)cn2C1)C1CC1 ZINC000072254881 396128198 /nfs/dbraw/zinc/12/81/98/396128198.db2.gz ZNEWOCDCWBLWAK-BBRMVZONSA-N 1 2 304.394 0.927 50 0 DCAALO CCc1noc([C@H](C)[N@@H+]2CCC[C@H](CNS(N)(=O)=O)C2)n1 ZINC000069369041 396076018 /nfs/dbraw/zinc/07/60/18/396076018.db2.gz FGKKNWSUNYYHAX-VHSXEESVSA-N 1 2 317.415 0.198 50 0 DCAALO CCc1noc([C@H](C)[N@H+]2CCC[C@H](CNS(N)(=O)=O)C2)n1 ZINC000069369041 396076022 /nfs/dbraw/zinc/07/60/22/396076022.db2.gz FGKKNWSUNYYHAX-VHSXEESVSA-N 1 2 317.415 0.198 50 0 DCAALO CCn1cc[nH+]c1CN1CCN(Cc2nnnn2C2CC2)CC1 ZINC000069432047 396078311 /nfs/dbraw/zinc/07/83/11/396078311.db2.gz YSOFWIFYSHFEAL-UHFFFAOYSA-N 1 2 316.413 0.542 50 0 DCAALO C[C@H]1CN(Cc2[nH+]ccn2C)CCN1c1ccc2nncn2n1 ZINC000069459218 396079696 /nfs/dbraw/zinc/07/96/96/396079696.db2.gz QKSMQGYRYIUDIZ-LBPRGKRZSA-N 1 2 312.381 0.569 50 0 DCAALO Cc1noc(COCC(=O)N2C[C@@H](C)[C@H]([NH+]3CCOCC3)C2)n1 ZINC000076054091 396194993 /nfs/dbraw/zinc/19/49/93/396194993.db2.gz HRAIEBCSZLJICE-DGCLKSJQSA-N 1 2 324.381 0.074 50 0 DCAALO Cc1ccc(-c2nnc(C[N@@H+]3CCOC[C@@H](CO)C3)o2)n1C ZINC000077470696 396222886 /nfs/dbraw/zinc/22/28/86/396222886.db2.gz WJOMJEYXEHVGGF-GFCCVEGCSA-N 1 2 306.366 0.824 50 0 DCAALO Cc1ccc(-c2nnc(C[N@H+]3CCOC[C@@H](CO)C3)o2)n1C ZINC000077470696 396222890 /nfs/dbraw/zinc/22/28/90/396222890.db2.gz WJOMJEYXEHVGGF-GFCCVEGCSA-N 1 2 306.366 0.824 50 0 DCAALO C[C@H](CN1CCCC1=O)NC(=O)[C@@H]1COCC[N@@H+]1C1CCCC1 ZINC000192190484 396430145 /nfs/dbraw/zinc/43/01/45/396430145.db2.gz XZXFZZPDFXFUHJ-HIFRSBDPSA-N 1 2 323.437 0.757 50 0 DCAALO C[C@H](CN1CCCC1=O)NC(=O)[C@@H]1COCC[N@H+]1C1CCCC1 ZINC000192190484 396430146 /nfs/dbraw/zinc/43/01/46/396430146.db2.gz XZXFZZPDFXFUHJ-HIFRSBDPSA-N 1 2 323.437 0.757 50 0 DCAALO CCOC(=O)c1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1 ZINC000000081666 415125727 /nfs/dbraw/zinc/12/57/27/415125727.db2.gz DYCSYFGMOVSWAT-LBPRGKRZSA-N 1 2 305.334 0.280 50 0 DCAALO CC(C)(C)Nc1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000004011638 415128456 /nfs/dbraw/zinc/12/84/56/415128456.db2.gz ZWQRYMAQBRMOGB-UHFFFAOYSA-N 1 2 322.413 0.755 50 0 DCAALO CC(C)(C)Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000004011638 415128465 /nfs/dbraw/zinc/12/84/65/415128465.db2.gz ZWQRYMAQBRMOGB-UHFFFAOYSA-N 1 2 322.413 0.755 50 0 DCAALO CCOC(=O)[C@H]1CCC[N@@H+]([C@@H](C)c2nc(N)nc(N(C)C)n2)C1 ZINC000027343701 415169675 /nfs/dbraw/zinc/16/96/75/415169675.db2.gz OVLZEPUSHKAOKO-QWRGUYRKSA-N 1 2 322.413 0.856 50 0 DCAALO CCOC(=O)[C@H]1CCC[N@H+]([C@@H](C)c2nc(N)nc(N(C)C)n2)C1 ZINC000027343701 415169683 /nfs/dbraw/zinc/16/96/83/415169683.db2.gz OVLZEPUSHKAOKO-QWRGUYRKSA-N 1 2 322.413 0.856 50 0 DCAALO COCCN1C[C@H](C(=O)NCc2cc[nH+]c(N(C)C)c2)CC1=O ZINC000047539782 415272819 /nfs/dbraw/zinc/27/28/19/415272819.db2.gz JDTWVFVFQZIPSP-CYBMUJFWSA-N 1 2 320.393 0.259 50 0 DCAALO C[C@H](NC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)C(N)=O ZINC000048235270 415288651 /nfs/dbraw/zinc/28/86/51/415288651.db2.gz FWWNKJHHOXWTPQ-JSGCOSHPSA-N 1 2 320.393 0.060 50 0 DCAALO C[C@H](NC(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)C(N)=O ZINC000048235270 415288657 /nfs/dbraw/zinc/28/86/57/415288657.db2.gz FWWNKJHHOXWTPQ-JSGCOSHPSA-N 1 2 320.393 0.060 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)[C@@H]1CCC(=O)NC1 ZINC000048757452 415294681 /nfs/dbraw/zinc/29/46/81/415294681.db2.gz ZOSFBBCIXGNOAM-CYBMUJFWSA-N 1 2 318.377 0.061 50 0 DCAALO CN(C)c1nc(N)nc(C[N@@H+]2CCN(C)c3ccccc3C2)n1 ZINC000069089150 415400729 /nfs/dbraw/zinc/40/07/29/415400729.db2.gz CFYYCRLYGNDFPO-UHFFFAOYSA-N 1 2 313.409 0.972 50 0 DCAALO CN(C)c1nc(N)nc(C[N@H+]2CCN(C)c3ccccc3C2)n1 ZINC000069089150 415400740 /nfs/dbraw/zinc/40/07/40/415400740.db2.gz CFYYCRLYGNDFPO-UHFFFAOYSA-N 1 2 313.409 0.972 50 0 DCAALO CCO[C@@H](C(=O)N1CCC[N@H+](CC(N)=O)CC1)c1ccccc1 ZINC000071829251 415410385 /nfs/dbraw/zinc/41/03/85/415410385.db2.gz RJPUXJQTWGGYIM-MRXNPFEDSA-N 1 2 319.405 0.784 50 0 DCAALO CCO[C@@H](C(=O)N1CCC[N@@H+](CC(N)=O)CC1)c1ccccc1 ZINC000071829251 415410390 /nfs/dbraw/zinc/41/03/90/415410390.db2.gz RJPUXJQTWGGYIM-MRXNPFEDSA-N 1 2 319.405 0.784 50 0 DCAALO C[C@H](C(=O)N1CCC[C@@H]1Cn1cccn1)[NH+]1CCN(C)CC1 ZINC000095364973 415553572 /nfs/dbraw/zinc/55/35/72/415553572.db2.gz SVHMWPKVSMIIEJ-HUUCEWRRSA-N 1 2 305.426 0.510 50 0 DCAALO Cc1nc(CN2CC[NH+]([C@@H]3CCCN(C(C)C)C3=O)CC2)no1 ZINC000095963695 415566936 /nfs/dbraw/zinc/56/69/36/415566936.db2.gz RLXLHQVSUGBTDW-CQSZACIVSA-N 1 2 321.425 0.895 50 0 DCAALO CC(C)[NH+]1CCN(Cc2nc(CS(C)(=O)=O)no2)CC1 ZINC000095962558 415569975 /nfs/dbraw/zinc/56/99/75/415569975.db2.gz KXVYAPJQSOAXOT-UHFFFAOYSA-N 1 2 302.400 0.140 50 0 DCAALO Cc1cc(C(=O)N2CC[NH+](CCn3cncn3)CC2)c(C)n1C ZINC000353768038 415650469 /nfs/dbraw/zinc/65/04/69/415650469.db2.gz QQVBOICBBSYLQS-UHFFFAOYSA-N 1 2 316.409 0.691 50 0 DCAALO CCC(=O)NCc1cc2n(n1)CC[N@H+](Cc1cc(C)n[nH]1)C2 ZINC000299793049 416068587 /nfs/dbraw/zinc/06/85/87/416068587.db2.gz IECLOWBPKOFAEQ-UHFFFAOYSA-N 1 2 302.382 0.957 50 0 DCAALO CCC(=O)NCc1cc2n(n1)CC[N@@H+](Cc1cc(C)n[nH]1)C2 ZINC000299793049 416068591 /nfs/dbraw/zinc/06/85/91/416068591.db2.gz IECLOWBPKOFAEQ-UHFFFAOYSA-N 1 2 302.382 0.957 50 0 DCAALO CCOCC(=O)N1CCC(C(=O)NCc2ccc[nH+]c2N)CC1 ZINC000299791772 416070165 /nfs/dbraw/zinc/07/01/65/416070165.db2.gz FOEPZLVPNAXWNB-UHFFFAOYSA-N 1 2 320.393 0.555 50 0 DCAALO COc1ccc(C(=O)N2CCN(Cc3[nH+]ccn3C)CC2)o1 ZINC000215124226 416327219 /nfs/dbraw/zinc/32/72/19/416327219.db2.gz UDKKZHIGADADCJ-UHFFFAOYSA-N 1 2 304.350 0.980 50 0 DCAALO CCCn1ncc(C(=O)N2CC[NH+](CCOCCO)CC2)c1C ZINC000215174980 416327232 /nfs/dbraw/zinc/32/72/32/416327232.db2.gz WIJMBRVZXCRETJ-UHFFFAOYSA-N 1 2 324.425 0.368 50 0 DCAALO Cn1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCSCC2)nn1 ZINC000240002191 416330170 /nfs/dbraw/zinc/33/01/70/416330170.db2.gz POKYTCCHLHBRQV-LBPRGKRZSA-N 1 2 321.406 0.928 50 0 DCAALO Cn1ccc(NC(=O)C[N@H+]2CCC[C@@]3(CN(C)C(=O)O3)C2)n1 ZINC000244602017 416330595 /nfs/dbraw/zinc/33/05/95/416330595.db2.gz DWDMYGKDVOSOGZ-CQSZACIVSA-N 1 2 307.354 0.275 50 0 DCAALO Cn1ccc(NC(=O)C[N@@H+]2CCC[C@@]3(CN(C)C(=O)O3)C2)n1 ZINC000244602017 416330596 /nfs/dbraw/zinc/33/05/96/416330596.db2.gz DWDMYGKDVOSOGZ-CQSZACIVSA-N 1 2 307.354 0.275 50 0 DCAALO COc1cncc([C@H](NC(=O)Cn2cc[nH+]c2)[C@H]2C[C@@H](O)C2)c1 ZINC000244708120 416331008 /nfs/dbraw/zinc/33/10/08/416331008.db2.gz KNSZFDOJURKXLH-PVXIVEMSSA-N 1 2 316.361 0.915 50 0 DCAALO CN1C(=O)CO[C@@H](C(=O)N2CC[NH+](C)CC2)[C@@H]1c1ccccc1 ZINC000072237999 290022973 /nfs/dbraw/zinc/02/29/73/290022973.db2.gz FBZJHPOYFFZLAQ-JKSUJKDBSA-N 1 2 317.389 0.359 50 0 DCAALO Cn1cc(NC(=O)C(=O)N2CCCC[C@@H]2c2[nH]cc[nH+]2)cn1 ZINC000126378831 294256919 /nfs/dbraw/zinc/25/69/19/294256919.db2.gz XKHFTJRQDXDJRY-LLVKDONJSA-N 1 2 302.338 0.836 50 0 DCAALO NC(=O)c1nn(-c2ccccc2)nc1NC(=O)C[NH+]1CCCC1 ZINC000004624542 295198912 /nfs/dbraw/zinc/19/89/12/295198912.db2.gz SAYJWLXNNPGNJZ-UHFFFAOYSA-N 1 2 314.349 0.401 50 0 DCAALO Nc1cc(N2CC[N@H+](CC3CCC3)C[C@H](C(=O)[O-])C2)nc[nH+]1 ZINC000097805759 295349326 /nfs/dbraw/zinc/34/93/26/295349326.db2.gz PQMRMTBYPWURHM-LBPRGKRZSA-N 1 2 305.382 0.682 50 0 DCAALO Nc1cc(N2CC[N@@H+](CC3CCC3)C[C@H](C(=O)[O-])C2)nc[nH+]1 ZINC000097805759 295349329 /nfs/dbraw/zinc/34/93/29/295349329.db2.gz PQMRMTBYPWURHM-LBPRGKRZSA-N 1 2 305.382 0.682 50 0 DCAALO O=C(NCCc1ccc[nH]1)c1coc(C[N@H+]2CC[C@@H](O)C2)n1 ZINC000685941752 548747190 /nfs/dbraw/zinc/74/71/90/548747190.db2.gz HZTVYUNFXBFRMS-GFCCVEGCSA-N 1 2 304.350 0.542 50 0 DCAALO O=C(NCCc1ccc[nH]1)c1coc(C[N@@H+]2CC[C@@H](O)C2)n1 ZINC000685941752 548747194 /nfs/dbraw/zinc/74/71/94/548747194.db2.gz HZTVYUNFXBFRMS-GFCCVEGCSA-N 1 2 304.350 0.542 50 0 DCAALO COCCOCC[NH+]1CCN(C(=O)CCc2ccncc2)CC1 ZINC000585090527 662949677 /nfs/dbraw/zinc/94/96/77/662949677.db2.gz FUFKXGMSISVIJV-UHFFFAOYSA-N 1 2 321.421 0.821 50 0 DCAALO O=C(Cn1nnnc1C[NH+]1CCCCCC1)NC[C@H]1CCCO1 ZINC000015074354 685049972 /nfs/dbraw/zinc/04/99/72/685049972.db2.gz URMZDKSRYOBZMR-CYBMUJFWSA-N 1 2 322.413 0.344 50 0 DCAALO CCOC(=O)[C@@H]1CC[C@H](C)N(C(=O)[C@H]2C[N@H+](C)CCO2)[C@@H]1C ZINC000952876935 768941182 /nfs/dbraw/zinc/94/11/82/768941182.db2.gz ISJXUJXCZVLHCZ-REWJHTLYSA-N 1 2 312.410 0.896 50 0 DCAALO CCOC(=O)[C@@H]1CC[C@H](C)N(C(=O)[C@H]2C[N@@H+](C)CCO2)[C@@H]1C ZINC000952876935 768941189 /nfs/dbraw/zinc/94/11/89/768941189.db2.gz ISJXUJXCZVLHCZ-REWJHTLYSA-N 1 2 312.410 0.896 50 0 DCAALO CN(CC[NH+]1CCOCC1)c1cncc(C(=O)N2CCCC2)n1 ZINC001529125102 1014500787 /nfs/dbraw/zinc/50/07/87/1014500787.db2.gz JKWNWSZUWWXPAC-UHFFFAOYSA-N 1 2 319.409 0.481 50 0 DCAALO C[C@@H](C(=O)NC1CCCCC1)[N@@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 ZINC000095407440 185356105 /nfs/dbraw/zinc/35/61/05/185356105.db2.gz QQUCQCWQLFPQTP-JQWIXIFHSA-N 1 2 308.382 0.060 50 0 DCAALO C[C@@H](C(=O)NC1CCCCC1)[N@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 ZINC000095407440 185356106 /nfs/dbraw/zinc/35/61/06/185356106.db2.gz QQUCQCWQLFPQTP-JQWIXIFHSA-N 1 2 308.382 0.060 50 0 DCAALO CN(C)c1ncccc1C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000089322854 282325685 /nfs/dbraw/zinc/32/56/85/282325685.db2.gz IERJNQVRINLYMV-CYBMUJFWSA-N 1 2 304.394 0.694 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)C2 ZINC000072278936 191099797 /nfs/dbraw/zinc/09/97/97/191099797.db2.gz AWBFEVRWYXSXQQ-VXGBXAGGSA-N 1 2 311.407 0.447 50 0 DCAALO C[C@@H](CNC(=O)Nc1ccn(CC(F)F)n1)[NH+]1CCOCC1 ZINC000072313319 191119276 /nfs/dbraw/zinc/11/92/76/191119276.db2.gz NDMWUTWJTPUYRJ-JTQLQIEISA-N 1 2 317.340 0.990 50 0 DCAALO CCc1[nH+]c2ccccc2n1CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000005265919 181224418 /nfs/dbraw/zinc/22/44/18/181224418.db2.gz NFEBRIMDMWDCDI-NSHDSACASA-N 1 2 321.402 0.902 50 0 DCAALO CCC[C@H]1CN(c2cc(OC)[nH+]c(N)n2)C[C@@H]1NC(=O)COC ZINC000091643231 193084398 /nfs/dbraw/zinc/08/43/98/193084398.db2.gz KBMRBXOVUOYPII-QWRGUYRKSA-N 1 2 323.397 0.435 50 0 DCAALO CCC[C@H]1CN(c2cc(OC)nc(N)[nH+]2)C[C@@H]1NC(=O)COC ZINC000091643231 193084400 /nfs/dbraw/zinc/08/44/00/193084400.db2.gz KBMRBXOVUOYPII-QWRGUYRKSA-N 1 2 323.397 0.435 50 0 DCAALO O=C([C@H](c1ccccc1)n1cnnn1)N1CCCn2c[nH+]cc2C1 ZINC000072148317 296090846 /nfs/dbraw/zinc/09/08/46/296090846.db2.gz VUDYSQLDBWUCSB-HNNXBMFYSA-N 1 2 323.360 0.892 50 0 DCAALO COc1ccc2[nH]cc(C(=O)CN3CC[NH+](CCO)CC3)c2c1 ZINC000019940121 182168144 /nfs/dbraw/zinc/16/81/44/182168144.db2.gz ZGRJKKAAFFRCGW-UHFFFAOYSA-N 1 2 317.389 0.969 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000021346345 182272574 /nfs/dbraw/zinc/27/25/74/182272574.db2.gz FBTLBMVRGXSPAM-CQSZACIVSA-N 1 2 317.389 0.488 50 0 DCAALO CCOC(=O)c1c(C)[nH]c(C(=O)NCC[NH+]2CCOCC2)c1C ZINC000022015502 182303904 /nfs/dbraw/zinc/30/39/04/182303904.db2.gz NWOSXTVZHMVRSD-UHFFFAOYSA-N 1 2 323.393 0.870 50 0 DCAALO COc1cc(C)c(C[NH+]2CCN(C[C@@H](O)CO)CC2)cc1OC ZINC000022780800 182333701 /nfs/dbraw/zinc/33/37/01/182333701.db2.gz FVKVSBKVYGIOQT-OAHLLOKOSA-N 1 2 324.421 0.483 50 0 DCAALO COCCNC(=O)CN1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000023304029 182356729 /nfs/dbraw/zinc/35/67/29/182356729.db2.gz CINNUQLMBYOITQ-UHFFFAOYSA-N 1 2 309.385 0.706 50 0 DCAALO CC(=O)N[C@@H](C)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024378750 182380012 /nfs/dbraw/zinc/38/00/12/182380012.db2.gz HLKQNMWJOIIRJM-ZDUSSCGKSA-N 1 2 319.405 0.660 50 0 DCAALO CCOCC(=O)NCC[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000044227084 183399372 /nfs/dbraw/zinc/39/93/72/183399372.db2.gz FTVIFCXTXWTDFQ-UHFFFAOYSA-N 1 2 315.414 0.692 50 0 DCAALO COC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCC(C(N)=O)CC2)c1C ZINC000058167693 184083750 /nfs/dbraw/zinc/08/37/50/184083750.db2.gz UDVDQIRUWICZCA-UHFFFAOYSA-N 1 2 321.377 0.798 50 0 DCAALO C[N@H+](CCOc1ccccc1)CC(=O)N[C@H]1CCCCNC1=O ZINC000058331145 184106711 /nfs/dbraw/zinc/10/67/11/184106711.db2.gz ULCARJMRAJLSHZ-HNNXBMFYSA-N 1 2 319.405 0.782 50 0 DCAALO C[N@@H+](CCOc1ccccc1)CC(=O)N[C@H]1CCCCNC1=O ZINC000058331145 184106712 /nfs/dbraw/zinc/10/67/12/184106712.db2.gz ULCARJMRAJLSHZ-HNNXBMFYSA-N 1 2 319.405 0.782 50 0 DCAALO COCC(=O)N1CCCN(C(=O)CCCn2cc[nH+]c2)CC1 ZINC000244673880 256605143 /nfs/dbraw/zinc/60/51/43/256605143.db2.gz HXIYIDIDRIRSTB-UHFFFAOYSA-N 1 2 308.382 0.371 50 0 DCAALO O=C([C@@H]1CCS(=O)(=O)C1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000426707535 257243526 /nfs/dbraw/zinc/24/35/26/257243526.db2.gz WRRFWUMEHOXCGT-CYBMUJFWSA-N 1 2 311.407 0.556 50 0 DCAALO CC[NH+](CC)[C@@H](CNC(=O)Cc1n[nH]c(=O)[nH]1)c1ccco1 ZINC000426562838 257246781 /nfs/dbraw/zinc/24/67/81/257246781.db2.gz GHGOSCWJOJJLDR-JTQLQIEISA-N 1 2 307.354 0.845 50 0 DCAALO CN(Cc1n[nH]c(=O)[nH]1)C(=O)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000426431934 257250151 /nfs/dbraw/zinc/25/01/51/257250151.db2.gz NSDPQPBAIBIAHT-NWDGAFQWSA-N 1 2 322.413 0.916 50 0 DCAALO CN(Cc1n[nH]c(=O)[nH]1)C(=O)NC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000426431934 257250152 /nfs/dbraw/zinc/25/01/52/257250152.db2.gz NSDPQPBAIBIAHT-NWDGAFQWSA-N 1 2 322.413 0.916 50 0 DCAALO Cc1ccccc1C[N@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000012916220 395688194 /nfs/dbraw/zinc/68/81/94/395688194.db2.gz YVHDSXGIFOWWIE-CQSZACIVSA-N 1 2 310.419 0.730 50 0 DCAALO Cc1ccccc1C[N@@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000012916220 395688195 /nfs/dbraw/zinc/68/81/95/395688195.db2.gz YVHDSXGIFOWWIE-CQSZACIVSA-N 1 2 310.419 0.730 50 0 DCAALO CCS(=O)(=O)N1CC[NH+](C[C@@H](O)c2cccs2)CC1 ZINC000085467256 395701106 /nfs/dbraw/zinc/70/11/06/395701106.db2.gz YWLVUXJRJDNNQU-LLVKDONJSA-N 1 2 304.437 0.749 50 0 DCAALO CN(C)C(=O)N1CC[NH+](CCn2c3ccccc3oc2=O)CC1 ZINC000029926348 395701257 /nfs/dbraw/zinc/70/12/57/395701257.db2.gz WMJRUKQWRLWRKV-UHFFFAOYSA-N 1 2 318.377 0.894 50 0 DCAALO Cc1c(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cnn1C ZINC000029980939 395701509 /nfs/dbraw/zinc/70/15/09/395701509.db2.gz VEIKKIDHXQEYHY-UHFFFAOYSA-N 1 2 315.377 0.890 50 0 DCAALO CC1(C)S[C@@H](CNC(=O)[C@H]([NH3+])c2ccccc2)[NH2+][C@H]1C(=O)[O-] ZINC000095698957 395740958 /nfs/dbraw/zinc/74/09/58/395740958.db2.gz PIIGZYMBHCDKIJ-TUAOUCFPSA-N 1 2 323.418 0.697 50 0 DCAALO CC1(C)S[C@H](CNC(=O)[C@H]([NH3+])c2ccccc2)[NH2+][C@H]1C(=O)[O-] ZINC000095698958 395740987 /nfs/dbraw/zinc/74/09/87/395740987.db2.gz PIIGZYMBHCDKIJ-UTUOFQBUSA-N 1 2 323.418 0.697 50 0 DCAALO Cc1cn2c(nc(C[N@@H+]3CC[C@@](C)(O)[C@@H](O)C3)cc2=O)s1 ZINC000096138747 395746029 /nfs/dbraw/zinc/74/60/29/395746029.db2.gz LVOWSMQEQFQTTE-SMDDNHRTSA-N 1 2 309.391 0.382 50 0 DCAALO Cc1cn2c(nc(C[N@H+]3CC[C@@](C)(O)[C@@H](O)C3)cc2=O)s1 ZINC000096138747 395746030 /nfs/dbraw/zinc/74/60/30/395746030.db2.gz LVOWSMQEQFQTTE-SMDDNHRTSA-N 1 2 309.391 0.382 50 0 DCAALO CS(=O)(=O)N1CCN(c2nc(C3CC3)[nH+]c3c2CCC3)CC1 ZINC000096487528 395753716 /nfs/dbraw/zinc/75/37/16/395753716.db2.gz HMGCXASCPYQBLG-UHFFFAOYSA-N 1 2 322.434 0.924 50 0 DCAALO Cc1ncc2c(n1)C[N@H+](C[C@H](O)CN1C[C@@H](C)O[C@H](C)C1)CC2 ZINC000106666176 395783463 /nfs/dbraw/zinc/78/34/63/395783463.db2.gz MMOWEBQMCXWBDY-IOASZLSFSA-N 1 2 320.437 0.613 50 0 DCAALO Cc1ncc2c(n1)C[N@@H+](C[C@H](O)CN1C[C@@H](C)O[C@H](C)C1)CC2 ZINC000106666176 395783465 /nfs/dbraw/zinc/78/34/65/395783465.db2.gz MMOWEBQMCXWBDY-IOASZLSFSA-N 1 2 320.437 0.613 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(=O)N(Cc2ccco2)C1 ZINC000045973393 395769217 /nfs/dbraw/zinc/76/92/17/395769217.db2.gz PICZDHRJKKQGNL-CYBMUJFWSA-N 1 2 321.377 0.077 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1cccnc1N1CCOCC1 ZINC000048129114 395808372 /nfs/dbraw/zinc/80/83/72/395808372.db2.gz TVHLUWRRQLWFKB-ZDUSSCGKSA-N 1 2 315.377 0.933 50 0 DCAALO CNC(=O)[C@H]1C[N@H+](Cc2cc(OC)c(O)c(OC)c2)CCO1 ZINC000225422977 395860022 /nfs/dbraw/zinc/86/00/22/395860022.db2.gz OHQNNFPZJARGFQ-CYBMUJFWSA-N 1 2 310.350 0.356 50 0 DCAALO CNC(=O)[C@H]1C[N@@H+](Cc2cc(OC)c(O)c(OC)c2)CCO1 ZINC000225422977 395860026 /nfs/dbraw/zinc/86/00/26/395860026.db2.gz OHQNNFPZJARGFQ-CYBMUJFWSA-N 1 2 310.350 0.356 50 0 DCAALO Cc1nnnn1CCC(=O)N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000219967358 395847295 /nfs/dbraw/zinc/84/72/95/395847295.db2.gz JGIHLEPRFGMELM-CYBMUJFWSA-N 1 2 303.370 0.507 50 0 DCAALO O=C(c1cccc(=O)[nH]1)N1CCC(O)(Cn2cc[nH+]c2)CC1 ZINC000223060303 395853519 /nfs/dbraw/zinc/85/35/19/395853519.db2.gz KYEZRTOPSWPFLD-UHFFFAOYSA-N 1 2 302.334 0.239 50 0 DCAALO CCOC(=O)CN(C)c1ncc(C[NH2+][C@@H](C)c2nnc[nH]2)cn1 ZINC000055370714 395918048 /nfs/dbraw/zinc/91/80/48/395918048.db2.gz XLTNURCHUVBFSM-JTQLQIEISA-N 1 2 319.369 0.445 50 0 DCAALO O=C(C[N@@H+]1CCC[C@H](C(=O)c2ccccn2)C1)N1CCOCC1 ZINC000244840219 395925503 /nfs/dbraw/zinc/92/55/03/395925503.db2.gz UIZQDLOAZCJTAD-AWEZNQCLSA-N 1 2 317.389 0.835 50 0 DCAALO O=C(C[N@H+]1CCC[C@H](C(=O)c2ccccn2)C1)N1CCOCC1 ZINC000244840219 395925504 /nfs/dbraw/zinc/92/55/04/395925504.db2.gz UIZQDLOAZCJTAD-AWEZNQCLSA-N 1 2 317.389 0.835 50 0 DCAALO C[C@@H](CNC(=O)c1cnn(CC(F)(F)F)c1)[NH+]1CCOCC1 ZINC000252523244 396022496 /nfs/dbraw/zinc/02/24/96/396022496.db2.gz CEILQXZROKRXQU-JTQLQIEISA-N 1 2 320.315 0.896 50 0 DCAALO CO[C@@H](C)CS(=O)(=O)N1CCC[C@H](c2[nH+]ccn2C)C1 ZINC000253428354 396029007 /nfs/dbraw/zinc/02/90/07/396029007.db2.gz AEEGZCFAJOJCRK-RYUDHWBXSA-N 1 2 301.412 0.964 50 0 DCAALO C[C@@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)CS(C)(=O)=O ZINC000067852188 396036400 /nfs/dbraw/zinc/03/64/00/396036400.db2.gz AYNOPMWATKNFLS-LBPRGKRZSA-N 1 2 310.419 0.594 50 0 DCAALO C[C@@H](C[N@H+]1CCc2ccccc2C1)NC(=O)CS(C)(=O)=O ZINC000067852188 396036401 /nfs/dbraw/zinc/03/64/01/396036401.db2.gz AYNOPMWATKNFLS-LBPRGKRZSA-N 1 2 310.419 0.594 50 0 DCAALO O=S(=O)(CCCN1CC[NH+](CCO)CC1)c1ccccc1 ZINC000069952221 396096378 /nfs/dbraw/zinc/09/63/78/396096378.db2.gz LCNNJRZAKULCBB-UHFFFAOYSA-N 1 2 312.435 0.460 50 0 DCAALO Cc1nccc(-c2cccc(NC(=O)[C@@H]3C[NH2+]CC(=O)N3)c2)n1 ZINC000071774683 396114632 /nfs/dbraw/zinc/11/46/32/396114632.db2.gz VBOATOIKDJJGBQ-AWEZNQCLSA-N 1 2 311.345 0.479 50 0 DCAALO CC(C)c1[nH+]c2c(n1C)CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)C2 ZINC000071880219 396122282 /nfs/dbraw/zinc/12/22/82/396122282.db2.gz YQCBHCDFIQSWJP-OLZOCXBDSA-N 1 2 313.423 0.060 50 0 DCAALO CC(C)N1N=C(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)CCC1=O ZINC000072271687 396129058 /nfs/dbraw/zinc/12/90/58/396129058.db2.gz OYQGCHQHCLSPGS-LLVKDONJSA-N 1 2 303.366 0.701 50 0 DCAALO C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)CCCn2cc[nH+]c2)CC1 ZINC000072297615 396131011 /nfs/dbraw/zinc/13/10/11/396131011.db2.gz JMBMPNDOLWELNT-ZIAGYGMSSA-N 1 2 304.394 0.990 50 0 DCAALO COc1c(C[NH2+]CC(=O)N2CCN(C)CC2)c(C(C)C)nn1C ZINC000069510878 396081140 /nfs/dbraw/zinc/08/11/40/396081140.db2.gz BBGBQLWESJAOOO-UHFFFAOYSA-N 1 2 323.441 0.416 50 0 DCAALO CCn1c(CN2CC[NH+](CC(N)=O)CC2)nc2c1cccc2F ZINC000069595729 396084839 /nfs/dbraw/zinc/08/48/39/396084839.db2.gz DIUQASFAKNLNPC-UHFFFAOYSA-N 1 2 319.384 0.798 50 0 DCAALO CC(=O)N1CCC(C[N@@H+]2CCO[C@@H](c3n[nH]c(C)n3)C2)CC1 ZINC000076048413 396193606 /nfs/dbraw/zinc/19/36/06/396193606.db2.gz PNEDSASPKBCAJK-CQSZACIVSA-N 1 2 307.398 0.745 50 0 DCAALO CC(=O)N1CCC(C[N@H+]2CCO[C@@H](c3n[nH]c(C)n3)C2)CC1 ZINC000076048413 396193610 /nfs/dbraw/zinc/19/36/10/396193610.db2.gz PNEDSASPKBCAJK-CQSZACIVSA-N 1 2 307.398 0.745 50 0 DCAALO CCOC(=O)C1CC[NH+](Cc2cn(-c3cnnn3C)nn2)CC1 ZINC000600969270 396975550 /nfs/dbraw/zinc/97/55/50/396975550.db2.gz CANWLUUKWGVPKV-UHFFFAOYSA-N 1 2 319.369 0.171 50 0 DCAALO CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1[nH]cc[nH+]1 ZINC000135072783 158334306 /nfs/dbraw/zinc/33/43/06/158334306.db2.gz UBOFJFAJLZFGFW-LLVKDONJSA-N 1 2 314.411 0.273 50 0 DCAALO CC1(C)COCCN1S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000408149902 160048159 /nfs/dbraw/zinc/04/81/59/160048159.db2.gz NMDDOESCNOJBRB-UHFFFAOYSA-N 1 2 306.428 0.149 50 0 DCAALO Cn1c(=O)[nH]c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1=O ZINC000020412348 415156051 /nfs/dbraw/zinc/15/60/51/415156051.db2.gz WXNNBDUPPXJWHN-ZDUSSCGKSA-N 1 2 312.329 0.496 50 0 biogenic DCAALO Cn1c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000020412348 415156061 /nfs/dbraw/zinc/15/60/61/415156061.db2.gz WXNNBDUPPXJWHN-ZDUSSCGKSA-N 1 2 312.329 0.496 50 0 biogenic DCAALO Cc1cccc(C(=O)NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)n1 ZINC000042394934 415205074 /nfs/dbraw/zinc/20/50/74/415205074.db2.gz YTJGJEVGDSNWBM-HOCLYGCPSA-N 1 2 319.405 0.857 50 0 DCAALO CC(C)N1C[C@H](C(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1=O ZINC000046194775 415253723 /nfs/dbraw/zinc/25/37/23/415253723.db2.gz FTJRBIRWJFGBDZ-HZSPNIEDSA-N 1 2 311.426 0.469 50 0 DCAALO CC(C)N1C[C@H](C(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1=O ZINC000046194775 415253733 /nfs/dbraw/zinc/25/37/33/415253733.db2.gz FTJRBIRWJFGBDZ-HZSPNIEDSA-N 1 2 311.426 0.469 50 0 DCAALO C[C@H](CNC(=O)N=c1[nH]c2ccccc2[nH]1)[NH+]1CCOCC1 ZINC000048289185 415287823 /nfs/dbraw/zinc/28/78/23/415287823.db2.gz DHKCVCXDRQOABC-LLVKDONJSA-N 1 2 303.366 0.827 50 0 DCAALO CC(C)C[N@H+](CC(N)=O)CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000052536241 415316359 /nfs/dbraw/zinc/31/63/59/415316359.db2.gz HDKRPAJVMVINFZ-UONOGXRCSA-N 1 2 311.426 0.600 50 0 DCAALO CC(C)C[N@@H+](CC(N)=O)CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000052536241 415316368 /nfs/dbraw/zinc/31/63/68/415316368.db2.gz HDKRPAJVMVINFZ-UONOGXRCSA-N 1 2 311.426 0.600 50 0 DCAALO CC(C)C1=NO[C@H](C(=O)N2CC[NH+](CCn3cncn3)CC2)C1 ZINC000067675102 415377279 /nfs/dbraw/zinc/37/72/79/415377279.db2.gz VBLQVQIAUWVZGX-AWEZNQCLSA-N 1 2 320.397 0.223 50 0 DCAALO Cc1ccccc1[C@H]1CC[N@H+](CCNC(=O)CS(C)(=O)=O)C1 ZINC000067695297 415383090 /nfs/dbraw/zinc/38/30/90/415383090.db2.gz JYZDVZNCMLUQDJ-AWEZNQCLSA-N 1 2 324.446 0.945 50 0 DCAALO Cc1ccccc1[C@H]1CC[N@@H+](CCNC(=O)CS(C)(=O)=O)C1 ZINC000067695297 415383095 /nfs/dbraw/zinc/38/30/95/415383095.db2.gz JYZDVZNCMLUQDJ-AWEZNQCLSA-N 1 2 324.446 0.945 50 0 DCAALO C[C@H](COCc1ccccc1)C(=O)N1CC[NH+](CCO)CC1 ZINC000075572792 415446425 /nfs/dbraw/zinc/44/64/25/415446425.db2.gz SWDNIHMLQPHPSD-OAHLLOKOSA-N 1 2 306.406 0.976 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)C[NH2+]1 ZINC000299758471 416063916 /nfs/dbraw/zinc/06/39/16/416063916.db2.gz NMEHYSPHVPZJFO-OCCSQVGLSA-N 1 2 314.345 0.506 50 0 DCAALO CCC[C@@H](NC(=O)CCNS(C)(=O)=O)c1[nH+]ccn1C ZINC000299798187 416071582 /nfs/dbraw/zinc/07/15/82/416071582.db2.gz QKBCEFBTRAREPE-SNVBAGLBSA-N 1 2 302.400 0.317 50 0 DCAALO CC[N@@H+](Cc1nc(C(N)=O)no1)C[C@@H](O)c1cccc(O)c1 ZINC000243914926 416330280 /nfs/dbraw/zinc/33/02/80/416330280.db2.gz BKTKOFQIOCFDFG-LLVKDONJSA-N 1 2 306.322 0.430 50 0 DCAALO CC[N@H+](Cc1nc(C(N)=O)no1)C[C@@H](O)c1cccc(O)c1 ZINC000243914926 416330281 /nfs/dbraw/zinc/33/02/81/416330281.db2.gz BKTKOFQIOCFDFG-LLVKDONJSA-N 1 2 306.322 0.430 50 0 DCAALO Cc1nn(C)c(C)c1S(=O)(=O)N1CC[N@H+](C)C(C)(C)C1 ZINC000585114813 416517898 /nfs/dbraw/zinc/51/78/98/416517898.db2.gz AUFGIKSKQZJPNG-UHFFFAOYSA-N 1 2 300.428 0.752 50 0 DCAALO Cc1nn(C)c(C)c1S(=O)(=O)N1CC[N@@H+](C)C(C)(C)C1 ZINC000585114813 416517903 /nfs/dbraw/zinc/51/79/03/416517903.db2.gz AUFGIKSKQZJPNG-UHFFFAOYSA-N 1 2 300.428 0.752 50 0 DCAALO Cc1c[nH]cc1C(=O)N1CC[NH+](CCn2ccccc2=O)CC1 ZINC000649296888 418226486 /nfs/dbraw/zinc/22/64/86/418226486.db2.gz QMTUISMVYSKWQK-UHFFFAOYSA-N 1 2 314.389 0.943 50 0 DCAALO CN1C(=O)CO[C@@H](C(=O)N2CC[NH+](C)CC2)[C@H]1c1ccccc1 ZINC000072238001 290022813 /nfs/dbraw/zinc/02/28/13/290022813.db2.gz FBZJHPOYFFZLAQ-HZPDHXFCSA-N 1 2 317.389 0.359 50 0 DCAALO O=C(NCCn1ccnn1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000534581611 334289431 /nfs/dbraw/zinc/28/94/31/334289431.db2.gz DAFFKJYYIUXPQX-UHFFFAOYSA-N 1 2 315.381 0.201 50 0 DCAALO CN1CC[C@H](NC(=O)N2CCC(Cn3cc[nH+]c3)CC2)C1=O ZINC000534675240 334320563 /nfs/dbraw/zinc/32/05/63/334320563.db2.gz UCKJPRJHFYEWHJ-ZDUSSCGKSA-N 1 2 305.382 0.535 50 0 DCAALO CCN1OC[C@H]([N@@H+]2CCC[C@@H](c3nnc4n3CCC4)C2)C1=O ZINC000408523280 527993592 /nfs/dbraw/zinc/99/35/92/527993592.db2.gz QQLPPLCUDYVWNL-NEPJUHHUSA-N 1 2 305.382 0.566 50 0 DCAALO CCN1OC[C@H]([N@H+]2CCC[C@@H](c3nnc4n3CCC4)C2)C1=O ZINC000408523280 527993594 /nfs/dbraw/zinc/99/35/94/527993594.db2.gz QQLPPLCUDYVWNL-NEPJUHHUSA-N 1 2 305.382 0.566 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@@H+]([C@@H]2C[C@H](C)OC2=O)C1 ZINC000084281113 545701220 /nfs/dbraw/zinc/70/12/20/545701220.db2.gz SMHVSYLVBRZBOH-ZWKOPEQDSA-N 1 2 322.365 0.505 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+]([C@@H]2C[C@H](C)OC2=O)C1 ZINC000084281113 545701223 /nfs/dbraw/zinc/70/12/23/545701223.db2.gz SMHVSYLVBRZBOH-ZWKOPEQDSA-N 1 2 322.365 0.505 50 0 DCAALO Cn1ncnc1CCNC(=O)[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000087448819 545708709 /nfs/dbraw/zinc/70/87/09/545708709.db2.gz NHDGVCZTRSUOIT-CYBMUJFWSA-N 1 2 314.393 0.785 50 0 DCAALO O=C(NC[C@H]1CCCOC1)N1CC[NH+](CCn2cncn2)CC1 ZINC000670440697 547090998 /nfs/dbraw/zinc/09/09/98/547090998.db2.gz MPOIOEHKGYVJBJ-CQSZACIVSA-N 1 2 322.413 0.032 50 0 DCAALO O=C([O-])c1n[nH]cc1C[N@@H+]1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000670452048 547096744 /nfs/dbraw/zinc/09/67/44/547096744.db2.gz GVAKIMFRBSHIMT-GFCCVEGCSA-N 1 2 308.382 0.652 50 0 DCAALO O=C([O-])c1n[nH]cc1C[N@H+]1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000670452048 547096747 /nfs/dbraw/zinc/09/67/47/547096747.db2.gz GVAKIMFRBSHIMT-GFCCVEGCSA-N 1 2 308.382 0.652 50 0 DCAALO c1n[nH]cc1O[C@@H]1COC[C@@H]1[NH2+]Cc1cn(C2CCC2)nn1 ZINC000685940633 548746755 /nfs/dbraw/zinc/74/67/55/548746755.db2.gz FAEZGRBKKPFSKU-UONOGXRCSA-N 1 2 304.354 0.662 50 0 DCAALO C[C@@H](CNC(=O)c1ccccc1-n1ccnn1)[NH+]1CCOCC1 ZINC000182109975 659102074 /nfs/dbraw/zinc/10/20/74/659102074.db2.gz OASDMTSPRWHWTQ-ZDUSSCGKSA-N 1 2 315.377 0.718 50 0 DCAALO CCOC(=O)N1CC[NH+](C[C@@H](O)C[C@](C)(O)C2CC2)CC1 ZINC000863968803 667203971 /nfs/dbraw/zinc/20/39/71/667203971.db2.gz OJLBDQTVZUHHFW-ZFWWWQNUSA-N 1 2 300.399 0.673 50 0 DCAALO COCCn1cnnc1[C@@H](C)[NH2+]Cc1cnc(N(C)C)nc1 ZINC000952973614 685600223 /nfs/dbraw/zinc/60/02/23/685600223.db2.gz DDEGDUFRGOTQAO-LLVKDONJSA-N 1 2 305.386 0.631 50 0 DCAALO Cc1nc([C@H]2CCC[N@@H+](C)C2)cc(N2CCS(=O)(=O)CC2)n1 ZINC000063885086 685063053 /nfs/dbraw/zinc/06/30/53/685063053.db2.gz ZQQNMXAVXDALEQ-ZDUSSCGKSA-N 1 2 324.450 0.829 50 0 DCAALO Cc1nc([C@H]2CCC[N@H+](C)C2)cc(N2CCS(=O)(=O)CC2)n1 ZINC000063885086 685063060 /nfs/dbraw/zinc/06/30/60/685063060.db2.gz ZQQNMXAVXDALEQ-ZDUSSCGKSA-N 1 2 324.450 0.829 50 0 DCAALO Cc1c(C)c(N(C)C[C@H](O)C[NH+]2CCOCC2)nnc1Cl ZINC000585118244 766285794 /nfs/dbraw/zinc/28/57/94/766285794.db2.gz IABYSYIZIVVFTC-LBPRGKRZSA-N 1 2 314.817 0.876 50 0 DCAALO Nc1n[nH]c(SCC(=O)N2CCC(c3[nH]cc[nH+]3)CC2)n1 ZINC000095517452 185376785 /nfs/dbraw/zinc/37/67/85/185376785.db2.gz GNUCYQGABPWAGN-UHFFFAOYSA-N 1 2 307.383 0.608 50 0 DCAALO O=C1OCCN1CC[NH+]1CCN(Cc2noc(C3CC3)n2)CC1 ZINC000095395088 185352575 /nfs/dbraw/zinc/35/25/75/185352575.db2.gz DBNUHPIMECAUPL-UHFFFAOYSA-N 1 2 321.381 0.517 50 0 DCAALO C[C@H](NC(=O)N1C[C@H]([NH+]2CCOCC2)C[C@H]1C)c1cn[nH]c1 ZINC000286770816 219157580 /nfs/dbraw/zinc/15/75/80/219157580.db2.gz QCUSJWVHNMIKNQ-MBNYWOFBSA-N 1 2 307.398 0.975 50 0 DCAALO Cn1ccnc1[C@@H](NC(=O)c1cn2c(n1)C[NH2+]CC2)C1CC1 ZINC000072162669 191064003 /nfs/dbraw/zinc/06/40/03/191064003.db2.gz CSXCVYKOYHGHSF-ZDUSSCGKSA-N 1 2 300.366 0.601 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1 ZINC000072174343 191071248 /nfs/dbraw/zinc/07/12/48/191071248.db2.gz FERGKEOGGAXBIT-CYBMUJFWSA-N 1 2 305.378 0.440 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1 ZINC000072174343 191071252 /nfs/dbraw/zinc/07/12/52/191071252.db2.gz FERGKEOGGAXBIT-CYBMUJFWSA-N 1 2 305.378 0.440 50 0 DCAALO CNC(=O)c1ccc(C(=O)N[C@@H](C)[C@H](C)[NH+]2CCOCC2)cn1 ZINC000264244652 186324770 /nfs/dbraw/zinc/32/47/70/186324770.db2.gz KDUKZJYLHLBEHL-RYUDHWBXSA-N 1 2 320.393 0.280 50 0 DCAALO CC1=C(C(N)=O)[C@@H](c2cccs2)N2NC(CCCO)=[NH+]C2=N1 ZINC000004294238 181093561 /nfs/dbraw/zinc/09/35/61/181093561.db2.gz UWAGTJLHCJESQV-GFCCVEGCSA-N 1 2 319.390 0.909 50 0 DCAALO COc1cc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc(OC)c1OC ZINC000004511194 181117765 /nfs/dbraw/zinc/11/77/65/181117765.db2.gz MJAXVVAUPCUCAO-JTQLQIEISA-N 1 2 323.349 0.129 50 0 DCAALO CN1C(=O)c2ccc(C(=O)NCCCn3cc[nH+]c3)cc2C1=O ZINC000004810585 181154941 /nfs/dbraw/zinc/15/49/41/181154941.db2.gz IZNNFLDOBDAXIR-UHFFFAOYSA-N 1 2 312.329 0.929 50 0 DCAALO O=C(CO)N1CCC2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)CC1 ZINC000091792830 193109434 /nfs/dbraw/zinc/10/94/34/193109434.db2.gz DRPUUFRUKLTMEB-UHFFFAOYSA-N 1 2 320.393 0.176 50 0 DCAALO O=C(CO)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1 ZINC000091792830 193109436 /nfs/dbraw/zinc/10/94/36/193109436.db2.gz DRPUUFRUKLTMEB-UHFFFAOYSA-N 1 2 320.393 0.176 50 0 DCAALO CN(C)c1nc(N)nc(C[NH+]2CCC(Cn3ccnn3)CC2)n1 ZINC000095973435 193468840 /nfs/dbraw/zinc/46/88/40/193468840.db2.gz UYWFPHLECUCGOS-UHFFFAOYSA-N 1 2 317.401 0.024 50 0 DCAALO NC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3F)C2=O)CC1 ZINC000018116963 182093724 /nfs/dbraw/zinc/09/37/24/182093724.db2.gz LFMAFENBLTWAJM-CYBMUJFWSA-N 1 2 319.336 0.655 50 0 DCAALO CC[C@@H](C)[N@@H+]1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1 ZINC000020573679 182234038 /nfs/dbraw/zinc/23/40/38/182234038.db2.gz RDVXPWICKWCMGC-LLVKDONJSA-N 1 2 315.377 0.963 50 0 DCAALO CC[C@@H](C)[N@H+]1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1 ZINC000020573679 182234039 /nfs/dbraw/zinc/23/40/39/182234039.db2.gz RDVXPWICKWCMGC-LLVKDONJSA-N 1 2 315.377 0.963 50 0 DCAALO Cc1nn(C)c(C)c1CC(=O)NCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000042032489 183230206 /nfs/dbraw/zinc/23/02/06/183230206.db2.gz ZGEXODRXBMNSMY-RYUDHWBXSA-N 1 2 308.426 0.805 50 0 DCAALO Cc1nc(N2CCN(C(=O)C(=O)OC(C)(C)C)CC2)cc[nH+]1 ZINC000274123727 211375143 /nfs/dbraw/zinc/37/51/43/211375143.db2.gz ZNFVIYPFPUSZDB-UHFFFAOYSA-N 1 2 306.366 0.775 50 0 DCAALO C[C@H](Cn1cccn1)NC(=O)NCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106625695 194238005 /nfs/dbraw/zinc/23/80/05/194238005.db2.gz DHERFWYMDYXRHB-MCIONIFRSA-N 1 2 309.414 0.680 50 0 DCAALO C[C@H](Cn1cccn1)NC(=O)NCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106625695 194238007 /nfs/dbraw/zinc/23/80/07/194238007.db2.gz DHERFWYMDYXRHB-MCIONIFRSA-N 1 2 309.414 0.680 50 0 DCAALO CN(C)C(=O)COC(=O)[C@H](c1ccccc1)[NH+]1CCC(O)CC1 ZINC000065538216 184362859 /nfs/dbraw/zinc/36/28/59/184362859.db2.gz GLFJGGYCKHIQAB-INIZCTEOSA-N 1 2 320.389 0.816 50 0 DCAALO CNC(=O)[C@@H]1C[N@H+](Cc2ccc3c(c2)OC(F)(F)O3)CCO1 ZINC000351717411 254361630 /nfs/dbraw/zinc/36/16/30/254361630.db2.gz DTLXTGCMANYPPF-LBPRGKRZSA-N 1 2 314.288 0.955 50 0 DCAALO CNC(=O)[C@@H]1C[N@@H+](Cc2ccc3c(c2)OC(F)(F)O3)CCO1 ZINC000351717411 254361632 /nfs/dbraw/zinc/36/16/32/254361632.db2.gz DTLXTGCMANYPPF-LBPRGKRZSA-N 1 2 314.288 0.955 50 0 DCAALO CC(C)[C@H](CNS(=O)(=O)N(C)C(C)C)[NH+]1CCN(C)CC1 ZINC000071850369 184868373 /nfs/dbraw/zinc/86/83/73/184868373.db2.gz XYEJNIZVNHMOTN-AWEZNQCLSA-N 1 2 320.503 0.433 50 0 DCAALO O=C(Cn1c(=O)oc2ccccc21)NCCCn1cc[nH+]c1 ZINC000009466893 395685441 /nfs/dbraw/zinc/68/54/41/395685441.db2.gz VDCHSRISRGVTMP-UHFFFAOYSA-N 1 2 300.318 0.998 50 0 DCAALO CC(=O)N1CCC[N@H+](CC(=O)NCc2ccccc2F)CC1 ZINC000011419762 395686553 /nfs/dbraw/zinc/68/65/53/395686553.db2.gz OUFYPBKOVHPBLY-UHFFFAOYSA-N 1 2 307.369 0.996 50 0 DCAALO CC(=O)N1CCC[N@@H+](CC(=O)NCc2ccccc2F)CC1 ZINC000011419762 395686554 /nfs/dbraw/zinc/68/65/54/395686554.db2.gz OUFYPBKOVHPBLY-UHFFFAOYSA-N 1 2 307.369 0.996 50 0 DCAALO COc1ccc(CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000013153184 395688366 /nfs/dbraw/zinc/68/83/66/395688366.db2.gz MXWDCCUDPYGWTI-UHFFFAOYSA-N 1 2 316.361 0.714 50 0 DCAALO Nc1nnc(CC(=O)N2CCN(c3cccc[nH+]3)CC2)s1 ZINC000020540394 395691354 /nfs/dbraw/zinc/69/13/54/395691354.db2.gz JGSZEECHSRUMHQ-UHFFFAOYSA-N 1 2 304.379 0.407 50 0 DCAALO COc1ccc(OC)c(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c1 ZINC000000307079 395680147 /nfs/dbraw/zinc/68/01/47/395680147.db2.gz POOGWUNWZKKKAP-UHFFFAOYSA-N 1 2 321.377 0.840 50 0 DCAALO CC(=O)N(C)CC(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000032355239 395710450 /nfs/dbraw/zinc/71/04/50/395710450.db2.gz FAOLDDHCUQAXMM-UHFFFAOYSA-N 1 2 306.366 0.013 50 0 DCAALO CNC(=O)NC(=O)C[N@@H+]1CCC[C@H]1C(=O)Nc1ccccc1 ZINC000028074759 395695807 /nfs/dbraw/zinc/69/58/07/395695807.db2.gz IXFPVDAMMNALKZ-LBPRGKRZSA-N 1 2 304.350 0.545 50 0 DCAALO CNC(=O)NC(=O)C[N@H+]1CCC[C@H]1C(=O)Nc1ccccc1 ZINC000028074759 395695808 /nfs/dbraw/zinc/69/58/08/395695808.db2.gz IXFPVDAMMNALKZ-LBPRGKRZSA-N 1 2 304.350 0.545 50 0 DCAALO FC(F)(F)c1nnc2ccc(NCC[NH+]3CCOCC3)nn21 ZINC000028707480 395696274 /nfs/dbraw/zinc/69/62/74/395696274.db2.gz CJDGKTNOGVMFJA-UHFFFAOYSA-N 1 2 316.287 0.887 50 0 DCAALO Cn1nnnc1COc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000096101381 395744469 /nfs/dbraw/zinc/74/44/69/395744469.db2.gz AVGRWTMGVJBGJY-UHFFFAOYSA-N 1 2 316.365 0.177 50 0 DCAALO CNC(=O)NCC(=O)N1CC[NH+]([C@H](C)c2cccc(F)c2)CC1 ZINC000096492205 395754215 /nfs/dbraw/zinc/75/42/15/395754215.db2.gz VRBLONJDIGDRTI-GFCCVEGCSA-N 1 2 322.384 0.960 50 0 DCAALO Cn1c2[nH]c(SCCCn3cc[nH+]c3)nc2c(=O)n(C)c1=O ZINC000097102223 395754929 /nfs/dbraw/zinc/75/49/29/395754929.db2.gz SZSOTRYZSWHPLK-UHFFFAOYSA-N 1 2 320.378 0.339 50 0 DCAALO O=C(NCC1CCN(c2cccc[nH+]2)CC1)C(=O)NC1CC1 ZINC000043941330 395755186 /nfs/dbraw/zinc/75/51/86/395755186.db2.gz LRICHRKJTPFUQN-UHFFFAOYSA-N 1 2 302.378 0.693 50 0 DCAALO NC(=O)[C@@H](Nc1[nH+]cnc2c1cnn2CCO)c1ccccc1 ZINC000097200240 395755648 /nfs/dbraw/zinc/75/56/48/395755648.db2.gz AYRDHVNHULGLNU-LBPRGKRZSA-N 1 2 312.333 0.457 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cnc3ccccn3c1=O)C2 ZINC000097198543 395755712 /nfs/dbraw/zinc/75/57/12/395755712.db2.gz PYBRQROJWKHZCX-LBPRGKRZSA-N 1 2 323.356 0.944 50 0 DCAALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3nnc(C)o3)C[C@H]2C)CC1 ZINC000107058246 395784280 /nfs/dbraw/zinc/78/42/80/395784280.db2.gz DOSFRJLIXYJCDD-RISCZKNCSA-N 1 2 307.398 0.362 50 0 DCAALO O=C(CCc1cn2ccccc2[nH+]1)N[C@H]1C=CS(=O)(=O)C1 ZINC000097776187 395760846 /nfs/dbraw/zinc/76/08/46/395760846.db2.gz ONBYLMVEBXBKQT-LBPRGKRZSA-N 1 2 305.359 0.694 50 0 DCAALO CSc1ccccc1C[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000214960085 395836599 /nfs/dbraw/zinc/83/65/99/395836599.db2.gz DIPBSMOBPBLPDR-UHFFFAOYSA-N 1 2 301.437 0.730 50 0 DCAALO COCc1cc(CNc2cc(C3CC(O)C3)[nH+]c(N)n2)n[nH]1 ZINC000223925057 395857594 /nfs/dbraw/zinc/85/75/94/395857594.db2.gz WZRPHSSOQIJXJK-UHFFFAOYSA-N 1 2 304.354 0.779 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)c1cccnc1N1CCOCC1 ZINC000055530989 395919322 /nfs/dbraw/zinc/91/93/22/395919322.db2.gz SMPGCVFJHGYBMN-UHFFFAOYSA-N 1 2 315.377 0.935 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)C(C)(C)C(N)=O)CC1 ZINC000225521264 395861529 /nfs/dbraw/zinc/86/15/29/395861529.db2.gz YFPOZRSXSGERGH-UHFFFAOYSA-N 1 2 308.382 0.447 50 0 DCAALO Cc1nc(N2CCCC2)n(CC[NH+]2CCOCC2)c(=O)c1C ZINC000065307469 395992029 /nfs/dbraw/zinc/99/20/29/395992029.db2.gz SGCCEEOEAOHZNA-UHFFFAOYSA-N 1 2 306.410 0.793 50 0 DCAALO O[C@@H]1CCCN(c2cc[nH+]c(N3CCc4nc[nH]c4C3)n2)C1 ZINC000065417271 395993281 /nfs/dbraw/zinc/99/32/81/395993281.db2.gz GRQFWXAHPBPNIO-LLVKDONJSA-N 1 2 300.366 0.724 50 0 DCAALO O=C(c1cc[nH]n1)N1CCC([N@H+]2CC(F)(F)C[C@H]2CO)CC1 ZINC000257191390 396034825 /nfs/dbraw/zinc/03/48/25/396034825.db2.gz QEXCPHTUMYLPIM-NSHDSACASA-N 1 2 314.336 0.716 50 0 DCAALO O=C(c1cc[nH]n1)N1CCC([N@@H+]2CC(F)(F)C[C@H]2CO)CC1 ZINC000257191390 396034829 /nfs/dbraw/zinc/03/48/29/396034829.db2.gz QEXCPHTUMYLPIM-NSHDSACASA-N 1 2 314.336 0.716 50 0 DCAALO C[C@H]1CN(C(=O)c2cc(CN3CCOCC3)on2)CC[N@@H+]1C ZINC000067855783 396036237 /nfs/dbraw/zinc/03/62/37/396036237.db2.gz QDXTWJGZAZLKLP-LBPRGKRZSA-N 1 2 308.382 0.283 50 0 DCAALO C[C@H]1CN(C(=O)c2cc(CN3CCOCC3)on2)CC[N@H+]1C ZINC000067855783 396036243 /nfs/dbraw/zinc/03/62/43/396036243.db2.gz QDXTWJGZAZLKLP-LBPRGKRZSA-N 1 2 308.382 0.283 50 0 DCAALO CN(Cc1nc2ccccc2[nH]1)C(=O)C[C@H]1C(=O)NCC[N@H+]1C ZINC000067967553 396040713 /nfs/dbraw/zinc/04/07/13/396040713.db2.gz ZCPPUOFSFGCCOF-ZDUSSCGKSA-N 1 2 315.377 0.342 50 0 DCAALO CN(Cc1nc2ccccc2[nH]1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C ZINC000067967553 396040714 /nfs/dbraw/zinc/04/07/14/396040714.db2.gz ZCPPUOFSFGCCOF-ZDUSSCGKSA-N 1 2 315.377 0.342 50 0 DCAALO Cc1ccc(C)c(CC(=O)N[C@@H]2CCC[N@H+](CC(N)=O)C2)c1 ZINC000069739360 396088672 /nfs/dbraw/zinc/08/86/72/396088672.db2.gz KTRRBJXTEBTSKT-OAHLLOKOSA-N 1 2 303.406 0.912 50 0 DCAALO Cc1ccc(C)c(CC(=O)N[C@@H]2CCC[N@@H+](CC(N)=O)C2)c1 ZINC000069739360 396088675 /nfs/dbraw/zinc/08/86/75/396088675.db2.gz KTRRBJXTEBTSKT-OAHLLOKOSA-N 1 2 303.406 0.912 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1F ZINC000071876595 396121577 /nfs/dbraw/zinc/12/15/77/396121577.db2.gz FJYQBIVXOYXEIO-WFASDCNBSA-N 1 2 324.331 0.991 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1F ZINC000071876595 396121581 /nfs/dbraw/zinc/12/15/81/396121581.db2.gz FJYQBIVXOYXEIO-WFASDCNBSA-N 1 2 324.331 0.991 50 0 DCAALO Cc1cc(NC(=O)C[N@@H+]2CCCC[C@@H]2Cn2cncn2)n(C)n1 ZINC000071876270 396121839 /nfs/dbraw/zinc/12/18/39/396121839.db2.gz YFPPHIJARJHHOI-CYBMUJFWSA-N 1 2 317.397 0.813 50 0 DCAALO Cc1cc(NC(=O)C[N@H+]2CCCC[C@@H]2Cn2cncn2)n(C)n1 ZINC000071876270 396121840 /nfs/dbraw/zinc/12/18/40/396121840.db2.gz YFPPHIJARJHHOI-CYBMUJFWSA-N 1 2 317.397 0.813 50 0 DCAALO CC(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1Cc1nnnn1C1CC1 ZINC000071880455 396122802 /nfs/dbraw/zinc/12/28/02/396122802.db2.gz KADXUSLSNZCQPB-KGLIPLIRSA-N 1 2 304.398 0.983 50 0 DCAALO CC(=O)N1CCC[C@H]1[C@H]1CCC[N@H+]1Cc1nnnn1C1CC1 ZINC000071880455 396122808 /nfs/dbraw/zinc/12/28/08/396122808.db2.gz KADXUSLSNZCQPB-KGLIPLIRSA-N 1 2 304.398 0.983 50 0 DCAALO CC[N@H+](C)[C@@H](C(=O)O[C@@H](C)C(=O)NC(N)=O)c1ccccc1 ZINC000071921377 396125326 /nfs/dbraw/zinc/12/53/26/396125326.db2.gz SMGGKXCBFQDLNG-CMPLNLGQSA-N 1 2 307.350 0.806 50 0 DCAALO CC[N@@H+](C)[C@@H](C(=O)O[C@@H](C)C(=O)NC(N)=O)c1ccccc1 ZINC000071921377 396125329 /nfs/dbraw/zinc/12/53/29/396125329.db2.gz SMGGKXCBFQDLNG-CMPLNLGQSA-N 1 2 307.350 0.806 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(Cc2noc(C3CC3)n2)CC1 ZINC000069455779 396079316 /nfs/dbraw/zinc/07/93/16/396079316.db2.gz PQXAMWGEOVJSPV-UHFFFAOYSA-N 1 2 302.382 0.998 50 0 DCAALO CCCc1nnc([C@@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)[nH]1 ZINC000076046224 396193126 /nfs/dbraw/zinc/19/31/26/396193126.db2.gz MAYZLMBHRTWKLS-LBPRGKRZSA-N 1 2 318.381 0.944 50 0 DCAALO CCCc1nc([C@@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n[nH]1 ZINC000076046224 396193129 /nfs/dbraw/zinc/19/31/29/396193129.db2.gz MAYZLMBHRTWKLS-LBPRGKRZSA-N 1 2 318.381 0.944 50 0 DCAALO CCCc1n[nH]c([C@@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n1 ZINC000076046224 396193131 /nfs/dbraw/zinc/19/31/31/396193131.db2.gz MAYZLMBHRTWKLS-LBPRGKRZSA-N 1 2 318.381 0.944 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN([C@@H](C)c3nc(C)no3)C[C@@H]2C)CC1 ZINC000076055558 396194537 /nfs/dbraw/zinc/19/45/37/396194537.db2.gz ZZLMRJKDPZXNCX-SLEUVZQESA-N 1 2 321.425 0.923 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3ncc(C)o3)C[C@H]2C)CC1 ZINC000076055295 396195041 /nfs/dbraw/zinc/19/50/41/396195041.db2.gz UGRHNRTYNZKHCB-IUODEOHRSA-N 1 2 306.410 0.967 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3nnc(C)o3)C[C@@H]2C)CC1 ZINC000076055562 396195054 /nfs/dbraw/zinc/19/50/54/396195054.db2.gz DOSFRJLIXYJCDD-SMDDNHRTSA-N 1 2 307.398 0.362 50 0 DCAALO CCN1N=C(C(=O)N2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)CCC1=O ZINC000076051990 396195235 /nfs/dbraw/zinc/19/52/35/396195235.db2.gz DZOQGKGAKOPFEK-GXTWGEPZSA-N 1 2 322.409 0.164 50 0 DCAALO Cn1cc[nH+]c1CN1C[C@@H](F)C[C@H]1CNC(=O)c1csnn1 ZINC000280351657 396195474 /nfs/dbraw/zinc/19/54/74/396195474.db2.gz QTZZAOKJXYSIKS-UWVGGRQHSA-N 1 2 324.385 0.614 50 0 DCAALO CC(=O)N1CCC[C@H](CNc2nc3c(cnn3C)c(N)[nH+]2)C1 ZINC000280493070 396204292 /nfs/dbraw/zinc/20/42/92/396204292.db2.gz OQTQLXWPDWLCCU-SNVBAGLBSA-N 1 2 303.370 0.616 50 0 DCAALO Cn1cc(C(=O)NCC[NH+]2CCOCC2)c2ccccc2c1=O ZINC000079495236 396266085 /nfs/dbraw/zinc/26/60/85/396266085.db2.gz OUHGMQLSHZYRLZ-UHFFFAOYSA-N 1 2 315.373 0.601 50 0 DCAALO C[N@@H+]1CCO[C@@H](CN(C(=O)[C@H]2CCCO2)c2nccs2)C1 ZINC000299754265 396714025 /nfs/dbraw/zinc/71/40/25/396714025.db2.gz VVJPWRNMYJPYQS-VXGBXAGGSA-N 1 2 311.407 0.986 50 0 DCAALO C[N@H+]1CCO[C@@H](CN(C(=O)[C@H]2CCCO2)c2nccs2)C1 ZINC000299754265 396714030 /nfs/dbraw/zinc/71/40/30/396714030.db2.gz VVJPWRNMYJPYQS-VXGBXAGGSA-N 1 2 311.407 0.986 50 0 DCAALO Cn1cnnc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000007077095 415138251 /nfs/dbraw/zinc/13/82/51/415138251.db2.gz MTABTJLAGKXHML-UHFFFAOYSA-N 1 2 318.406 0.651 50 0 DCAALO C[N@H+](CC(N)=O)CC(=O)NCc1cc(Br)cs1 ZINC000049237029 415303159 /nfs/dbraw/zinc/30/31/59/415303159.db2.gz HTRABDDSQQOGHE-UHFFFAOYSA-N 1 2 320.212 0.544 50 0 DCAALO C[N@@H+](CC(N)=O)CC(=O)NCc1cc(Br)cs1 ZINC000049237029 415303167 /nfs/dbraw/zinc/30/31/67/415303167.db2.gz HTRABDDSQQOGHE-UHFFFAOYSA-N 1 2 320.212 0.544 50 0 DCAALO CC(C)c1[nH+]c2c(n1C)CCN(CCN1C(=O)CNC1=O)C2 ZINC000072268361 415412513 /nfs/dbraw/zinc/41/25/13/415412513.db2.gz LQNQOEHSYIUAGB-UHFFFAOYSA-N 1 2 305.382 0.453 50 0 DCAALO O=C(COCc1ccccc1Cl)N1CC[NH+](CCO)CC1 ZINC000075572595 415444526 /nfs/dbraw/zinc/44/45/26/415444526.db2.gz ASFZTCXMKSRCSH-UHFFFAOYSA-N 1 2 312.797 0.993 50 0 DCAALO O=C(CCCNc1ncccn1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000075572959 415447256 /nfs/dbraw/zinc/44/72/56/415447256.db2.gz HDQCCXXNTQGNMM-GFCCVEGCSA-N 1 2 300.366 0.996 50 0 DCAALO CC(C)CCC[N@@H+]1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000095384386 415559268 /nfs/dbraw/zinc/55/92/68/415559268.db2.gz YMNQECOBNGWWLW-UONOGXRCSA-N 1 2 304.456 0.198 50 0 DCAALO CC(C)CCC[N@H+]1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000095384386 415559295 /nfs/dbraw/zinc/55/92/95/415559295.db2.gz YMNQECOBNGWWLW-UONOGXRCSA-N 1 2 304.456 0.198 50 0 DCAALO Cc1ccc(C(=O)N2CCN(c3cc[nH+]c(C)n3)CC2)c(=O)[nH]1 ZINC000097115761 415588164 /nfs/dbraw/zinc/58/81/64/415588164.db2.gz LJUHZFJIIYUUMP-UHFFFAOYSA-N 1 2 313.361 0.744 50 0 DCAALO C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000192019215 416296398 /nfs/dbraw/zinc/29/63/98/416296398.db2.gz TWGDZZZSDPHJIE-NSHDSACASA-N 1 2 314.411 0.327 50 0 DCAALO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1ccc(F)c(Cl)c1 ZINC000195546298 416326790 /nfs/dbraw/zinc/32/67/90/416326790.db2.gz QLRMHIGSSZAHPJ-LLVKDONJSA-N 1 2 316.760 0.902 50 0 DCAALO CCc1[nH+]c2ccccc2n1CCC(=O)N(C)C[C@H](O)CO ZINC000243892743 416330341 /nfs/dbraw/zinc/33/03/41/416330341.db2.gz AKKJBMIGDJYJFC-LBPRGKRZSA-N 1 2 305.378 0.800 50 0 DCAALO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCCC1)c1[nH]nc2c1CCC2 ZINC000244724705 416330916 /nfs/dbraw/zinc/33/09/16/416330916.db2.gz MZCZWLPGHNPJTP-KBPBESRZSA-N 1 2 304.394 0.882 50 0 DCAALO C[N@H+](CC(=O)N1CCN2C(=O)OC[C@H]2C1)Cc1ccncc1 ZINC000244764095 416330949 /nfs/dbraw/zinc/33/09/49/416330949.db2.gz PBILTWLAXPTYAD-CYBMUJFWSA-N 1 2 304.350 0.176 50 0 DCAALO C[N@@H+](CC(=O)N1CCN2C(=O)OC[C@H]2C1)Cc1ccncc1 ZINC000244764095 416330950 /nfs/dbraw/zinc/33/09/50/416330950.db2.gz PBILTWLAXPTYAD-CYBMUJFWSA-N 1 2 304.350 0.176 50 0 DCAALO O=C(Nc1cnccn1)C1CN(c2cc(-n3cc[nH+]c3)ncn2)C1 ZINC000575607255 417538913 /nfs/dbraw/zinc/53/89/13/417538913.db2.gz AZPCIUBLSXPZSJ-UHFFFAOYSA-N 1 2 322.332 0.527 50 0 DCAALO O=C(c1cnccn1)N1CCCSC[C@@H]1C[NH+]1CCOCC1 ZINC000090609128 304597337 /nfs/dbraw/zinc/59/73/37/304597337.db2.gz SPHNMKHLRJRTIU-ZDUSSCGKSA-N 1 2 322.434 0.757 50 0 DCAALO Cc1cc(C(=O)N2CC[NH2+]C[C@H]2C)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000262544380 301101533 /nfs/dbraw/zinc/10/15/33/301101533.db2.gz JUDOVDAJYCETCM-MRVPVSSYSA-N 1 2 303.322 0.178 50 0 DCAALO CCc1nc(C)c(CNS(=O)(=O)N2CC[NH+](C)CC2)s1 ZINC000534662758 334322592 /nfs/dbraw/zinc/32/25/92/334322592.db2.gz KMUOVDUUILUAPU-UHFFFAOYSA-N 1 2 318.468 0.596 50 0 DCAALO O=C(CN1C(=O)CCC1=O)N1CC[NH+](Cc2ccoc2)CC1 ZINC000092147865 545722809 /nfs/dbraw/zinc/72/28/09/545722809.db2.gz VJRBXEDADFTPRK-UHFFFAOYSA-N 1 2 305.334 0.073 50 0 DCAALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCc1ccc(C)o1 ZINC000222360801 545941659 /nfs/dbraw/zinc/94/16/59/545941659.db2.gz TUKDBKJIGXBKOW-AWEZNQCLSA-N 1 2 304.350 0.717 50 0 DCAALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCc1ccc(C)o1 ZINC000222360801 545941662 /nfs/dbraw/zinc/94/16/62/545941662.db2.gz TUKDBKJIGXBKOW-AWEZNQCLSA-N 1 2 304.350 0.717 50 0 DCAALO CNC(=O)c1ccc(CNC(=O)C[N@H+](C)Cc2cccnc2)o1 ZINC000222710336 545942423 /nfs/dbraw/zinc/94/24/23/545942423.db2.gz NZKPUOFVEGJGIE-UHFFFAOYSA-N 1 2 316.361 0.782 50 0 DCAALO CNC(=O)c1ccc(CNC(=O)C[N@@H+](C)Cc2cccnc2)o1 ZINC000222710336 545942425 /nfs/dbraw/zinc/94/24/25/545942425.db2.gz NZKPUOFVEGJGIE-UHFFFAOYSA-N 1 2 316.361 0.782 50 0 DCAALO CC[N@@H+]1CCOC[C@@H]1C(=O)N1CCN(c2nccnc2C)CC1 ZINC000333131619 546072863 /nfs/dbraw/zinc/07/28/63/546072863.db2.gz WWFQSIIVOJCWID-CQSZACIVSA-N 1 2 319.409 0.154 50 0 DCAALO CC[N@H+]1CCOC[C@@H]1C(=O)N1CCN(c2nccnc2C)CC1 ZINC000333131619 546072865 /nfs/dbraw/zinc/07/28/65/546072865.db2.gz WWFQSIIVOJCWID-CQSZACIVSA-N 1 2 319.409 0.154 50 0 DCAALO Cc1[nH]c(CN2CC(N3C[C@H](C(=O)N(C)C)CC3=O)C2)[nH+]c1C ZINC000685941168 548746766 /nfs/dbraw/zinc/74/67/66/548746766.db2.gz UIDLIIHOXNDPBU-GFCCVEGCSA-N 1 2 319.409 0.147 50 0 DCAALO Cc1noc([C@@H]2CN(C3C[NH+](Cc4cccn4C)C3)CCO2)n1 ZINC000685941191 548747207 /nfs/dbraw/zinc/74/72/07/548747207.db2.gz UPQDTQVEWCFOSG-HNNXBMFYSA-N 1 2 317.393 0.974 50 0 DCAALO COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC2=O)cc1 ZINC000034244973 666242182 /nfs/dbraw/zinc/24/21/82/666242182.db2.gz DHLYTKWPULTDTC-KBPBESRZSA-N 1 2 314.345 0.187 50 0 DCAALO COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH+]c[nH]3)NC2=O)cc1 ZINC000034244973 666242184 /nfs/dbraw/zinc/24/21/84/666242184.db2.gz DHLYTKWPULTDTC-KBPBESRZSA-N 1 2 314.345 0.187 50 0 DCAALO O[C@@H](COc1cccc(CN2CCCO2)c1)C[NH+]1CCOCC1 ZINC000020998285 685053078 /nfs/dbraw/zinc/05/30/78/685053078.db2.gz YNMBOKLANURCKO-MRXNPFEDSA-N 1 2 322.405 0.896 50 0 DCAALO CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000585087685 766275318 /nfs/dbraw/zinc/27/53/18/766275318.db2.gz GUKSTFAXWSILBS-ZYHUDNBSSA-N 1 2 306.366 0.933 50 0 DCAALO COc1cccnc1NC(=O)N[C@H](C)[C@H]1CN(C)CC[N@@H+]1C ZINC000952884304 768952837 /nfs/dbraw/zinc/95/28/37/768952837.db2.gz XHLHZKUCSLWLCT-VXGBXAGGSA-N 1 2 307.398 0.846 50 0 DCAALO COc1cccnc1NC(=O)N[C@H](C)[C@H]1CN(C)CC[N@H+]1C ZINC000952884304 768952838 /nfs/dbraw/zinc/95/28/38/768952838.db2.gz XHLHZKUCSLWLCT-VXGBXAGGSA-N 1 2 307.398 0.846 50 0 DCAALO CCc1nn(C)c(NC(=O)C[C@@H]2C(=O)NCC[N@H+]2CC)c1CC ZINC001506417696 1017262973 /nfs/dbraw/zinc/26/29/73/1017262973.db2.gz KSJVPQHRRUZFTK-CYBMUJFWSA-N 1 2 321.425 0.694 50 0 DCAALO CCc1nn(C)c(NC(=O)C[C@@H]2C(=O)NCC[N@@H+]2CC)c1CC ZINC001506417696 1017262986 /nfs/dbraw/zinc/26/29/86/1017262986.db2.gz KSJVPQHRRUZFTK-CYBMUJFWSA-N 1 2 321.425 0.694 50 0 DCAALO O=C(C[C@H]1CC(=O)Oc2ccccc21)NCC[NH+]1CCOCC1 ZINC000095473081 185373015 /nfs/dbraw/zinc/37/30/15/185373015.db2.gz AGLQIDHTKFBKBA-ZDUSSCGKSA-N 1 2 318.373 0.918 50 0 DCAALO Nc1cc(N2CCC[C@]3(CCC(=O)N(CCCO)C3)C2)[nH+]cn1 ZINC000082161154 185173959 /nfs/dbraw/zinc/17/39/59/185173959.db2.gz RODUHNYFUPKHPR-INIZCTEOSA-N 1 2 319.409 0.650 50 0 DCAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1coc2ccccc21 ZINC000095442338 185366673 /nfs/dbraw/zinc/36/66/73/185366673.db2.gz ULCFJEACZODAJO-LBPRGKRZSA-N 1 2 304.346 0.856 50 0 DCAALO C[N@@H+](CC(N)=O)C[C@@H]1CN(C(=O)C(C)(C)C(F)F)CCO1 ZINC000330971881 529824805 /nfs/dbraw/zinc/82/48/05/529824805.db2.gz BOSJQRUMZBFQSX-SECBINFHSA-N 1 2 307.341 0.972 50 0 DCAALO C[N@H+](CC(N)=O)C[C@@H]1CN(C(=O)C(C)(C)C(F)F)CCO1 ZINC000330971881 529824806 /nfs/dbraw/zinc/82/48/06/529824806.db2.gz BOSJQRUMZBFQSX-SECBINFHSA-N 1 2 307.341 0.972 50 0 DCAALO NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000287012256 219268718 /nfs/dbraw/zinc/26/87/18/219268718.db2.gz UDFJQPWAYLZZGI-KGLIPLIRSA-N 1 2 316.336 0.969 50 0 DCAALO O=C(C[N@@H+]1CCC[C@]2(CNC(=O)O2)C1)NCc1ccccn1 ZINC000072145643 191052033 /nfs/dbraw/zinc/05/20/33/191052033.db2.gz ZUGAKOYDWHRGEE-HNNXBMFYSA-N 1 2 304.350 0.272 50 0 DCAALO O=C(C[N@H+]1CCC[C@]2(CNC(=O)O2)C1)NCc1ccccn1 ZINC000072145643 191052036 /nfs/dbraw/zinc/05/20/36/191052036.db2.gz ZUGAKOYDWHRGEE-HNNXBMFYSA-N 1 2 304.350 0.272 50 0 DCAALO CC(C)[C@H](C(=O)N[C@@H]1CCc2[nH+]ccn2C1)N1CCCC1=O ZINC000072279409 191100584 /nfs/dbraw/zinc/10/05/84/191100584.db2.gz KOFBUVNECNZJSO-IUODEOHRSA-N 1 2 304.394 0.961 50 0 DCAALO CS(=O)(=O)C1(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)CCCC1 ZINC000072278832 191099610 /nfs/dbraw/zinc/09/96/10/191099610.db2.gz REKBWIWIKADZAJ-LLVKDONJSA-N 1 2 311.407 0.672 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCC(=O)Nc1ccccc1F ZINC000171922559 198009280 /nfs/dbraw/zinc/00/92/80/198009280.db2.gz BUGOMMDERMBRIX-MFKMUULPSA-N 1 2 310.325 0.763 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCC(=O)Nc1ccccc1F ZINC000171922559 198009282 /nfs/dbraw/zinc/00/92/82/198009282.db2.gz BUGOMMDERMBRIX-MFKMUULPSA-N 1 2 310.325 0.763 50 0 DCAALO COc1c(C)c[nH+]c(CN2C[C@@]3(C(=O)[O-])C[NH2+]C[C@H]3C2=O)c1C ZINC000072428627 191161062 /nfs/dbraw/zinc/16/10/62/191161062.db2.gz ZDOBIBIVLDJYGN-ZBEGNZNMSA-N 1 2 319.361 0.340 50 0 DCAALO C[C@H]1C[NH+]=C(N2CCN(CC(=O)NCC(F)(F)F)CC2)S1 ZINC000089941283 192914669 /nfs/dbraw/zinc/91/46/69/192914669.db2.gz WZVVTUHUWDEEHD-VIFPVBQESA-N 1 2 324.372 0.774 50 0 DCAALO CCn1ncnc1CN1CCCO[C@@H](C[NH+]2CCOCC2)C1 ZINC000216236975 201485377 /nfs/dbraw/zinc/48/53/77/201485377.db2.gz WDLVLVTXAXYQCB-AWEZNQCLSA-N 1 2 309.414 0.221 50 0 DCAALO CCC(C)(C)NC(=O)C[N@@H+]1CCCn2nc([C@H](O)CO)cc2C1 ZINC000219780050 201563253 /nfs/dbraw/zinc/56/32/53/201563253.db2.gz RODHKXHSUVDLRY-CQSZACIVSA-N 1 2 324.425 0.419 50 0 DCAALO CCC(C)(C)NC(=O)C[N@H+]1CCCn2nc([C@H](O)CO)cc2C1 ZINC000219780050 201563257 /nfs/dbraw/zinc/56/32/57/201563257.db2.gz RODHKXHSUVDLRY-CQSZACIVSA-N 1 2 324.425 0.419 50 0 DCAALO Cn1cc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)ccc1=O ZINC000095954187 193457115 /nfs/dbraw/zinc/45/71/15/193457115.db2.gz ZXBDKBZZCAJNOF-UHFFFAOYSA-N 1 2 312.373 0.738 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCCC3)nc2)CC1 ZINC000012631789 181784319 /nfs/dbraw/zinc/78/43/19/181784319.db2.gz PKFIGYCKYPLEBW-UHFFFAOYSA-N 1 2 310.423 0.618 50 0 DCAALO CCc1nnc(NC(=O)C[NH+]2CCC3(CC2)OCCO3)s1 ZINC000020213805 182198227 /nfs/dbraw/zinc/19/82/27/182198227.db2.gz HSZIWFMQCHNLDA-UHFFFAOYSA-N 1 2 312.395 0.878 50 0 DCAALO CN1N=C(C(=O)N2CC[NH+](Cc3ccco3)CC2)CCC1=O ZINC000040480924 183076715 /nfs/dbraw/zinc/07/67/15/183076715.db2.gz VAZAQOUFHIIZGE-UHFFFAOYSA-N 1 2 304.350 0.532 50 0 DCAALO C[C@@H](CNS(=O)(=O)c1cnn(C)c1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000040528116 183093474 /nfs/dbraw/zinc/09/34/74/183093474.db2.gz VQYMSFNJGAHFNG-QJPTWQEYSA-N 1 2 316.427 0.196 50 0 DCAALO O=C(NCCn1cc[nH+]c1)N1CCN(c2nccs2)CC1 ZINC000043310401 183354717 /nfs/dbraw/zinc/35/47/17/183354717.db2.gz JOWMLTIEBGAWJV-UHFFFAOYSA-N 1 2 306.395 0.871 50 0 DCAALO O=C1NCCN2CCN(c3cc(N4CCCCC4)[nH+]cn3)C[C@H]12 ZINC000106265380 194192904 /nfs/dbraw/zinc/19/29/04/194192904.db2.gz LORWRWLSBNDPJM-CYBMUJFWSA-N 1 2 316.409 0.087 50 0 DCAALO C[C@@H]1CCCCN1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000058365898 184109547 /nfs/dbraw/zinc/10/95/47/184109547.db2.gz ZOYSSRDVERWGNF-CYBMUJFWSA-N 1 2 305.444 0.418 50 0 DCAALO CCCc1ccc(C[N@@H+]2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)o1 ZINC000065369870 184329425 /nfs/dbraw/zinc/32/94/25/184329425.db2.gz NPJSQZRSIBRTIH-AWEZNQCLSA-N 1 2 305.378 0.717 50 0 DCAALO CCCc1ccc(C[N@H+]2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)o1 ZINC000065369870 184329426 /nfs/dbraw/zinc/32/94/26/184329426.db2.gz NPJSQZRSIBRTIH-AWEZNQCLSA-N 1 2 305.378 0.717 50 0 DCAALO CC(=O)N1CCN(C(=O)NCc2cc[nH+]c(N(C)C)c2)CC1 ZINC000065423863 184342000 /nfs/dbraw/zinc/34/20/00/184342000.db2.gz MWHCPBVSZZESOS-UHFFFAOYSA-N 1 2 305.382 0.521 50 0 DCAALO CC(=O)N[C@H](C)C1=CCC[N@H+](CC(=O)Nc2cnn(C)c2)C1 ZINC000065404930 184338114 /nfs/dbraw/zinc/33/81/14/184338114.db2.gz XAFHBDKOUQSSBU-LLVKDONJSA-N 1 2 305.382 0.515 50 0 DCAALO CC(=O)N[C@H](C)C1=CCC[N@@H+](CC(=O)Nc2cnn(C)c2)C1 ZINC000065404930 184338115 /nfs/dbraw/zinc/33/81/15/184338115.db2.gz XAFHBDKOUQSSBU-LLVKDONJSA-N 1 2 305.382 0.515 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc(S(C)(=O)=O)cc2)C1 ZINC000065564613 184366795 /nfs/dbraw/zinc/36/67/95/184366795.db2.gz UCSNKRUNGWEIFU-LBPRGKRZSA-N 1 2 312.391 0.151 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)c2ccc(S(C)(=O)=O)cc2)C1 ZINC000065564613 184366797 /nfs/dbraw/zinc/36/67/97/184366797.db2.gz UCSNKRUNGWEIFU-LBPRGKRZSA-N 1 2 312.391 0.151 50 0 DCAALO O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000119890411 195057147 /nfs/dbraw/zinc/05/71/47/195057147.db2.gz QUFFEWBLDLLWIN-CYBMUJFWSA-N 1 2 315.377 0.769 50 0 DCAALO O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000119890411 195057150 /nfs/dbraw/zinc/05/71/50/195057150.db2.gz QUFFEWBLDLLWIN-CYBMUJFWSA-N 1 2 315.377 0.769 50 0 DCAALO O=C(Cc1n[nH]c(=O)[nH]1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000426618417 257245210 /nfs/dbraw/zinc/24/52/10/257245210.db2.gz WGFZDOUYDCDPQS-LBPRGKRZSA-N 1 2 301.350 0.444 50 0 DCAALO O=C(Cc1n[nH]c(=O)[nH]1)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000426618417 257245211 /nfs/dbraw/zinc/24/52/11/257245211.db2.gz WGFZDOUYDCDPQS-LBPRGKRZSA-N 1 2 301.350 0.444 50 0 DCAALO Nc1[nH+]cccc1CNC(=O)c1cnc2c(O)cccn2c1=O ZINC000426505654 257248354 /nfs/dbraw/zinc/24/83/54/257248354.db2.gz FVSKSNFQMZAYRD-UHFFFAOYSA-N 1 2 311.301 0.307 50 0 DCAALO Cc1ccc(CNC(=O)N2CC[NH+](CCOCCO)CC2)cc1 ZINC000426490206 257249737 /nfs/dbraw/zinc/24/97/37/257249737.db2.gz JTSLJZKJAAYDTC-UHFFFAOYSA-N 1 2 321.421 0.831 50 0 DCAALO C[C@@H](C(=O)NCc1cc[nH+]c(N2CCOCC2)c1)n1cncn1 ZINC000030108486 134675934 /nfs/dbraw/zinc/67/59/34/134675934.db2.gz LNTYOKMPIHGIPU-LBPRGKRZSA-N 1 2 316.365 0.387 50 0 DCAALO C[C@H]1NC(=S)N(C[C@@H]2C[N@H+](Cc3ccccc3)CCO2)C1=O ZINC000012924530 395688102 /nfs/dbraw/zinc/68/81/02/395688102.db2.gz VLAOUUISLNZGAM-OCCSQVGLSA-N 1 2 319.430 0.993 50 0 DCAALO C[C@H]1NC(=S)N(C[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)C1=O ZINC000012924530 395688103 /nfs/dbraw/zinc/68/81/03/395688103.db2.gz VLAOUUISLNZGAM-OCCSQVGLSA-N 1 2 319.430 0.993 50 0 DCAALO COc1cccc(C[N@@H+]2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)c1 ZINC000014750315 395689554 /nfs/dbraw/zinc/68/95/54/395689554.db2.gz SUDUIMNRUPMQRV-BXUZGUMPSA-N 1 2 303.362 0.226 50 0 DCAALO COc1cccc(C[N@H+]2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)c1 ZINC000014750315 395689555 /nfs/dbraw/zinc/68/95/55/395689555.db2.gz SUDUIMNRUPMQRV-BXUZGUMPSA-N 1 2 303.362 0.226 50 0 DCAALO O=C(c1cnccn1)N1CC[NH+](C[C@@H](O)c2ccco2)CC1 ZINC000085436775 395700322 /nfs/dbraw/zinc/70/03/22/395700322.db2.gz OTFZUBYCLPZQIH-CYBMUJFWSA-N 1 2 302.334 0.561 50 0 DCAALO C[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000085467237 395700808 /nfs/dbraw/zinc/70/08/08/395700808.db2.gz PZALTGQDDTXITF-SNVBAGLBSA-N 1 2 320.361 0.652 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1ccc(=O)[nH]n1 ZINC000031326057 395706158 /nfs/dbraw/zinc/70/61/58/395706158.db2.gz APSWCGXYOZTENQ-UHFFFAOYSA-N 1 2 315.333 0.344 50 0 DCAALO CN1N=C(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)CCC1=O ZINC000031315492 395706377 /nfs/dbraw/zinc/70/63/77/395706377.db2.gz LVBBPDFBEBIXNJ-UHFFFAOYSA-N 1 2 315.377 0.906 50 0 DCAALO C[C@H](Sc1ccccn1)C(=O)NC[C@H]1C[NH+]2CCN1CC2 ZINC000089478600 395712130 /nfs/dbraw/zinc/71/21/30/395712130.db2.gz MMKXNMGCGGRGMO-STQMWFEESA-N 1 2 306.435 0.678 50 0 DCAALO Cn1cnnc1CNC(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000032803536 395713613 /nfs/dbraw/zinc/71/36/13/395713613.db2.gz TXRREZUIKCYAMZ-UHFFFAOYSA-N 1 2 320.422 0.904 50 0 DCAALO Cc1cnc(C[N@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)cn1 ZINC000089702248 395714486 /nfs/dbraw/zinc/71/44/86/395714486.db2.gz GNRPRRTZADIQGD-OAHLLOKOSA-N 1 2 303.366 0.690 50 0 DCAALO Cc1cnc(C[N@@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)cn1 ZINC000089702248 395714487 /nfs/dbraw/zinc/71/44/87/395714487.db2.gz GNRPRRTZADIQGD-OAHLLOKOSA-N 1 2 303.366 0.690 50 0 DCAALO COc1cc2nc(N(C)CCCNC=O)[nH+]c(N)c2cc1OC ZINC000034963992 395718486 /nfs/dbraw/zinc/71/84/86/395718486.db2.gz FWNCTLUUKXETML-UHFFFAOYSA-N 1 2 319.365 0.802 50 0 in-vitro DCAALO CC(C)C(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038530492 395732568 /nfs/dbraw/zinc/73/25/68/395732568.db2.gz KFZDXHIUFKJLDQ-UHFFFAOYSA-N 1 2 319.409 0.618 50 0 DCAALO CC(C)C(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038530492 395732571 /nfs/dbraw/zinc/73/25/71/395732571.db2.gz KFZDXHIUFKJLDQ-UHFFFAOYSA-N 1 2 319.409 0.618 50 0 DCAALO COCC[N@@H+]1C[C@@H]2C[NH+](Cc3cc(C)no3)C[C@]2(C(=O)[O-])C1 ZINC000096161116 395746877 /nfs/dbraw/zinc/74/68/77/395746877.db2.gz YRJJTZOUBQGLAE-IUODEOHRSA-N 1 2 309.366 0.448 50 0 DCAALO COCC[N@H+]1C[C@@H]2C[NH+](Cc3cc(C)no3)C[C@]2(C(=O)[O-])C1 ZINC000096161116 395746879 /nfs/dbraw/zinc/74/68/79/395746879.db2.gz YRJJTZOUBQGLAE-IUODEOHRSA-N 1 2 309.366 0.448 50 0 DCAALO COCC[NH+]1C[C@@H]2C[N@H+](Cc3cc(C)no3)C[C@]2(C(=O)[O-])C1 ZINC000096161116 395746881 /nfs/dbraw/zinc/74/68/81/395746881.db2.gz YRJJTZOUBQGLAE-IUODEOHRSA-N 1 2 309.366 0.448 50 0 DCAALO COCC[NH+]1C[C@@H]2C[N@@H+](Cc3cc(C)no3)C[C@]2(C(=O)[O-])C1 ZINC000096161116 395746883 /nfs/dbraw/zinc/74/68/83/395746883.db2.gz YRJJTZOUBQGLAE-IUODEOHRSA-N 1 2 309.366 0.448 50 0 DCAALO CC(C)NC(=O)[C@@H](C)[NH+]1CCN(C[C@H](O)C(F)(F)F)CC1 ZINC000097378013 395757746 /nfs/dbraw/zinc/75/77/46/395757746.db2.gz MRJUCSDXMMEIJX-MNOVXSKESA-N 1 2 311.348 0.440 50 0 DCAALO CCS(=O)(=O)c1ccc(N2CC[NH+](CCO)CC2)cc1N ZINC000042783784 395749160 /nfs/dbraw/zinc/74/91/60/395749160.db2.gz VBTLWJKWEWQXTC-UHFFFAOYSA-N 1 2 313.423 0.177 50 0 DCAALO C[C@H](C(=O)NCc1cc[nH+]c(N2CCOCC2)c1)n1cccn1 ZINC000045522712 395763589 /nfs/dbraw/zinc/76/35/89/395763589.db2.gz VOAKCUZBRBXQAF-CYBMUJFWSA-N 1 2 315.377 0.992 50 0 DCAALO COc1ncccc1CNC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000048939302 395825340 /nfs/dbraw/zinc/82/53/40/395825340.db2.gz WOBXRTNGJGLLAO-LBPRGKRZSA-N 1 2 308.382 0.610 50 0 DCAALO O=C([C@@H]1CCC(=O)NC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000047750124 395800501 /nfs/dbraw/zinc/80/05/01/395800501.db2.gz DWDIHOZSYUKQRM-GFCCVEGCSA-N 1 2 307.419 0.919 50 0 DCAALO O=C(CCc1cc(=O)[nH]o1)N[C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244816976 395925246 /nfs/dbraw/zinc/92/52/46/395925246.db2.gz SSBLCXQWPJJGNW-MKBNYLNASA-N 1 2 323.393 0.568 50 0 DCAALO COc1cncc([C@@H](NC(=O)Cc2c[nH]c[nH+]2)[C@H]2C[C@@H](O)C2)c1 ZINC000244858557 395925986 /nfs/dbraw/zinc/92/59/86/395925986.db2.gz VNHLVZRTFFSRSO-WNMQOVRZSA-N 1 2 316.361 0.984 50 0 DCAALO COc1cncc([C@@H](NC(=O)Cc2c[nH+]c[nH]2)[C@H]2C[C@@H](O)C2)c1 ZINC000244858557 395925988 /nfs/dbraw/zinc/92/59/88/395925988.db2.gz VNHLVZRTFFSRSO-WNMQOVRZSA-N 1 2 316.361 0.984 50 0 DCAALO Cn1nccc1C(=O)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000121299502 395883582 /nfs/dbraw/zinc/88/35/82/395883582.db2.gz MUHXNBJTOOFXLH-CQSZACIVSA-N 1 2 310.423 0.358 50 0 DCAALO O=C(C[N@@H+]1CCO[C@@H]2CCCC[C@@H]21)N[C@H]1CCCCNC1=O ZINC000247801175 395978878 /nfs/dbraw/zinc/97/88/78/395978878.db2.gz VUOSXWINTURMRF-MELADBBJSA-N 1 2 309.410 0.415 50 0 DCAALO O=C(C[N@H+]1CCO[C@@H]2CCCC[C@@H]21)N[C@H]1CCCCNC1=O ZINC000247801175 395978880 /nfs/dbraw/zinc/97/88/80/395978880.db2.gz VUOSXWINTURMRF-MELADBBJSA-N 1 2 309.410 0.415 50 0 DCAALO O[C@H]1CCCN(c2cc[nH+]c(N3CCc4nc[nH]c4C3)n2)C1 ZINC000065417270 395993462 /nfs/dbraw/zinc/99/34/62/395993462.db2.gz GRQFWXAHPBPNIO-NSHDSACASA-N 1 2 300.366 0.724 50 0 DCAALO O=C(N[C@@H]1C[N@@H+](Cc2ccccn2)C[C@H]1CO)c1ccco1 ZINC000257190417 396035246 /nfs/dbraw/zinc/03/52/46/396035246.db2.gz MMGPTGGSPKHMPD-GXTWGEPZSA-N 1 2 301.346 0.897 50 0 DCAALO O=C(N[C@@H]1C[N@H+](Cc2ccccn2)C[C@H]1CO)c1ccco1 ZINC000257190417 396035248 /nfs/dbraw/zinc/03/52/48/396035248.db2.gz MMGPTGGSPKHMPD-GXTWGEPZSA-N 1 2 301.346 0.897 50 0 DCAALO NS(=O)(=O)N1CCC[N@H+](Cc2cccc(Cl)n2)CC1 ZINC000072630588 396133213 /nfs/dbraw/zinc/13/32/13/396133213.db2.gz BNZMBHQXQOJBAX-UHFFFAOYSA-N 1 2 304.803 0.446 50 0 DCAALO NS(=O)(=O)N1CCC[N@@H+](Cc2cccc(Cl)n2)CC1 ZINC000072630588 396133218 /nfs/dbraw/zinc/13/32/18/396133218.db2.gz BNZMBHQXQOJBAX-UHFFFAOYSA-N 1 2 304.803 0.446 50 0 DCAALO CC(C)OCCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCC1 ZINC000069481974 396080534 /nfs/dbraw/zinc/08/05/34/396080534.db2.gz GNBVQNGCAGYZLE-QWHCGFSZSA-N 1 2 318.439 0.179 50 0 DCAALO Cc1nnc2n1CC[N@@H+](Cc1cc(=O)n3cccc(C)c3n1)C2 ZINC000069519458 396081308 /nfs/dbraw/zinc/08/13/08/396081308.db2.gz KOQUNFBKKHQJPJ-UHFFFAOYSA-N 1 2 310.361 0.919 50 0 DCAALO Cc1nnc2n1CC[N@H+](Cc1cc(=O)n3cccc(C)c3n1)C2 ZINC000069519458 396081311 /nfs/dbraw/zinc/08/13/11/396081311.db2.gz KOQUNFBKKHQJPJ-UHFFFAOYSA-N 1 2 310.361 0.919 50 0 DCAALO NC(=O)c1cccc(C[N@@H+]2CCO[C@@H](Cn3cccn3)C2)c1 ZINC000069561439 396083055 /nfs/dbraw/zinc/08/30/55/396083055.db2.gz JKDGRSFQDOHYDJ-OAHLLOKOSA-N 1 2 300.362 0.883 50 0 DCAALO NC(=O)c1cccc(C[N@H+]2CCO[C@@H](Cn3cccn3)C2)c1 ZINC000069561439 396083058 /nfs/dbraw/zinc/08/30/58/396083058.db2.gz JKDGRSFQDOHYDJ-OAHLLOKOSA-N 1 2 300.362 0.883 50 0 DCAALO Cc1ccc(-c2nnc(C[N@@H+]3CCOC[C@H](CO)C3)o2)n1C ZINC000077470695 396223016 /nfs/dbraw/zinc/22/30/16/396223016.db2.gz WJOMJEYXEHVGGF-LBPRGKRZSA-N 1 2 306.366 0.824 50 0 DCAALO Cc1ccc(-c2nnc(C[N@H+]3CCOC[C@H](CO)C3)o2)n1C ZINC000077470695 396223020 /nfs/dbraw/zinc/22/30/20/396223020.db2.gz WJOMJEYXEHVGGF-LBPRGKRZSA-N 1 2 306.366 0.824 50 0 DCAALO CCNC(=O)C[NH+]1CCN(c2noc(-c3ccccc3)n2)CC1 ZINC000077503270 396224699 /nfs/dbraw/zinc/22/46/99/396224699.db2.gz SZLKFZUPZSIVDZ-UHFFFAOYSA-N 1 2 315.377 0.995 50 0 DCAALO O=C(NC1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)c1ccoc1 ZINC000390831689 397303228 /nfs/dbraw/zinc/30/32/28/397303228.db2.gz UFGXHQGJTACICE-CYBMUJFWSA-N 1 2 312.391 0.661 50 0 DCAALO CCOC(=O)C1CC[NH+](CC(=O)NC(=O)NCC(C)C)CC1 ZINC000007812073 415143961 /nfs/dbraw/zinc/14/39/61/415143961.db2.gz XOQTYQPTUOETGV-UHFFFAOYSA-N 1 2 313.398 0.743 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)[C@H]1CCCN(c2ncccn2)C1 ZINC000009421450 415145078 /nfs/dbraw/zinc/14/50/78/415145078.db2.gz KPZUGSJZWPTSGU-LBPRGKRZSA-N 1 2 300.366 0.775 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)[C@H]1CCCN(c2ncccn2)C1 ZINC000009421450 415145086 /nfs/dbraw/zinc/14/50/86/415145086.db2.gz KPZUGSJZWPTSGU-LBPRGKRZSA-N 1 2 300.366 0.775 50 0 DCAALO CN(C)S(=O)(=O)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000027431660 415175046 /nfs/dbraw/zinc/17/50/46/415175046.db2.gz STZUKZLHKAOOTN-AWEZNQCLSA-N 1 2 313.423 0.144 50 0 DCAALO c1nc2c(ncnc2NC[C@@]2([NH+]3CCOCC3)CCSC2)[nH]1 ZINC000044975867 415238057 /nfs/dbraw/zinc/23/80/57/415238057.db2.gz GOKVBFHSKUPHJA-AWEZNQCLSA-N 1 2 320.422 0.973 50 0 DCAALO C[C@@]1(NC(=O)c2ccnc(-n3cc[nH+]c3)c2)CCS(=O)(=O)C1 ZINC000048222731 415288729 /nfs/dbraw/zinc/28/87/29/415288729.db2.gz ASUNCMMYNBSAJT-CQSZACIVSA-N 1 2 320.374 0.574 50 0 DCAALO CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000048303853 415293050 /nfs/dbraw/zinc/29/30/50/415293050.db2.gz SBWZJLGMKQGFEW-LBPRGKRZSA-N 1 2 314.411 0.204 50 0 DCAALO Cc1ccc(CN2CCO[C@@H](C[N@@H+](C)CC(N)=O)C2)c(C)c1 ZINC000275472093 415374861 /nfs/dbraw/zinc/37/48/61/415374861.db2.gz AOPXMBIGPDTJNA-INIZCTEOSA-N 1 2 305.422 0.921 50 0 DCAALO Cc1ccc(CN2CCO[C@@H](C[N@H+](C)CC(N)=O)C2)c(C)c1 ZINC000275472093 415374866 /nfs/dbraw/zinc/37/48/66/415374866.db2.gz AOPXMBIGPDTJNA-INIZCTEOSA-N 1 2 305.422 0.921 50 0 DCAALO CSc1ncc(C(=O)N[C@H]2C[C@H]3C[N@H+](C)CCN3C2)c(=O)[nH]1 ZINC000067695577 415382958 /nfs/dbraw/zinc/38/29/58/415382958.db2.gz NFUUHUWWECTZJQ-UWVGGRQHSA-N 1 2 323.422 0.022 50 0 DCAALO CSc1ncc(C(=O)N[C@H]2C[C@H]3C[N@@H+](C)CCN3C2)c(=O)[nH]1 ZINC000067695577 415382966 /nfs/dbraw/zinc/38/29/66/415382966.db2.gz NFUUHUWWECTZJQ-UWVGGRQHSA-N 1 2 323.422 0.022 50 0 DCAALO Cc1c(O)cccc1C(=O)N1CCC2(CC1)C(=O)NCC[N@H+]2C ZINC000067714366 415385715 /nfs/dbraw/zinc/38/57/15/415385715.db2.gz RHQUTPIGJFBWOV-UHFFFAOYSA-N 1 2 317.389 0.737 50 0 DCAALO Cc1c(O)cccc1C(=O)N1CCC2(CC1)C(=O)NCC[N@@H+]2C ZINC000067714366 415385722 /nfs/dbraw/zinc/38/57/22/415385722.db2.gz RHQUTPIGJFBWOV-UHFFFAOYSA-N 1 2 317.389 0.737 50 0 DCAALO CC[N@H+](CC(=O)NC(=O)NC)C1CN(C(=O)OC(C)(C)C)C1 ZINC000084761297 415501488 /nfs/dbraw/zinc/50/14/88/415501488.db2.gz XMVSEUSYONRHFS-UHFFFAOYSA-N 1 2 314.386 0.383 50 0 DCAALO CC[N@@H+](CC(=O)NC(=O)NC)C1CN(C(=O)OC(C)(C)C)C1 ZINC000084761297 415501495 /nfs/dbraw/zinc/50/14/95/415501495.db2.gz XMVSEUSYONRHFS-UHFFFAOYSA-N 1 2 314.386 0.383 50 0 DCAALO O=C(c1cnc(-c2ccccn2)s1)N1CC[NH+](CCO)CC1 ZINC000075604572 415453818 /nfs/dbraw/zinc/45/38/18/415453818.db2.gz UBFZMGZCFURMKN-UHFFFAOYSA-N 1 2 318.402 0.955 50 0 DCAALO CN(C)C(=O)OCC[NH+]1CCN(C(=O)c2ccc(O)cc2)CC1 ZINC000096012982 415572461 /nfs/dbraw/zinc/57/24/61/415572461.db2.gz KGXZFTBRASKPQI-UHFFFAOYSA-N 1 2 321.377 0.848 50 0 DCAALO C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C[C@@H]1[NH+]1CCOCC1 ZINC000107057572 415660742 /nfs/dbraw/zinc/66/07/42/415660742.db2.gz CPDDEVQMVJGBTP-BVUBDWEXSA-N 1 2 318.421 0.703 50 0 DCAALO C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000252498247 416334587 /nfs/dbraw/zinc/33/45/87/416334587.db2.gz VGNGSQXYQJGLSF-YVECIDJPSA-N 1 2 300.424 0.410 50 0 DCAALO COc1ccc(OC)c([C@H](C)[NH2+][C@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000252444252 416334624 /nfs/dbraw/zinc/33/46/24/416334624.db2.gz AYTDWXOWMXYDFL-TVYUQYBPSA-N 1 2 315.391 0.512 50 0 DCAALO O=C(CCn1c(=O)oc2ccccc21)NCC[NH+]1CCOCC1 ZINC000021601420 331592323 /nfs/dbraw/zinc/59/23/23/331592323.db2.gz HEJYDCLMVPYVQC-UHFFFAOYSA-N 1 2 319.361 0.433 50 0 DCAALO CC(=O)c1cc(C[N@@H+]2CC[C@@]3(C2)CN(C)C(=O)CO3)n(C)c1 ZINC000670466133 547098931 /nfs/dbraw/zinc/09/89/31/547098931.db2.gz KFCUFHYVQRZDPD-INIZCTEOSA-N 1 2 305.378 0.661 50 0 DCAALO CC(=O)c1cc(C[N@H+]2CC[C@@]3(C2)CN(C)C(=O)CO3)n(C)c1 ZINC000670466133 547098932 /nfs/dbraw/zinc/09/89/32/547098932.db2.gz KFCUFHYVQRZDPD-INIZCTEOSA-N 1 2 305.378 0.661 50 0 DCAALO CC(=O)c1cc(C[N@@H+]2CC[C@]3(C2)CN(C)C(=O)CO3)n(C)c1 ZINC000670466134 547099225 /nfs/dbraw/zinc/09/92/25/547099225.db2.gz KFCUFHYVQRZDPD-MRXNPFEDSA-N 1 2 305.378 0.661 50 0 DCAALO CC(=O)c1cc(C[N@H+]2CC[C@]3(C2)CN(C)C(=O)CO3)n(C)c1 ZINC000670466134 547099231 /nfs/dbraw/zinc/09/92/31/547099231.db2.gz KFCUFHYVQRZDPD-MRXNPFEDSA-N 1 2 305.378 0.661 50 0 DCAALO CC1(C)SC[C@@H](C(=O)NCc2c[nH+]cn2C2CC2)NC1=O ZINC000670468538 547100216 /nfs/dbraw/zinc/10/02/16/547100216.db2.gz JUSPXDYHUAMUBB-NSHDSACASA-N 1 2 308.407 0.844 50 0 DCAALO O=C(C(=O)N1CCCc2ccccc21)N1CC[NH+](CCO)CC1 ZINC000170336804 664577304 /nfs/dbraw/zinc/57/73/04/664577304.db2.gz NYMHNRNCJRFVQQ-UHFFFAOYSA-N 1 2 317.389 0.102 50 0 DCAALO COCCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1C ZINC000012300130 666430548 /nfs/dbraw/zinc/43/05/48/666430548.db2.gz YFSDCFZXUAZYDI-OAHLLOKOSA-N 1 2 319.405 0.448 50 0 DCAALO COCCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1C ZINC000012300130 666430549 /nfs/dbraw/zinc/43/05/49/666430549.db2.gz YFSDCFZXUAZYDI-OAHLLOKOSA-N 1 2 319.405 0.448 50 0 DCAALO CCC[C@@H]1CN(C(=O)Cn2cc[nH+]c2)C[C@H]1NS(C)(=O)=O ZINC000082109260 685083465 /nfs/dbraw/zinc/08/34/65/685083465.db2.gz CLDPQMIQUAZEOZ-VXGBXAGGSA-N 1 2 314.411 0.059 50 0 DCAALO CCNC(=O)CN(CC)c1cc(N2CCC[C@@H](CO)C2)[nH+]cn1 ZINC000245686409 685158816 /nfs/dbraw/zinc/15/88/16/685158816.db2.gz MXWNJCTVXHLDGH-CYBMUJFWSA-N 1 2 321.425 0.648 50 0 DCAALO CCNC(=O)CN(CC)c1cc(N2CCC[C@@H](CO)C2)nc[nH+]1 ZINC000245686409 685158820 /nfs/dbraw/zinc/15/88/20/685158820.db2.gz MXWNJCTVXHLDGH-CYBMUJFWSA-N 1 2 321.425 0.648 50 0 DCAALO COC(=O)N1CCCC[C@@H]1C(=O)N(CCO)Cc1c[nH+]c(C)[nH]1 ZINC001704302756 1179966625 /nfs/dbraw/zinc/96/66/25/1179966625.db2.gz AYYVBLHDBWNLJJ-CYBMUJFWSA-N 1 2 324.381 0.660 50 0 DCAALO COC(=O)N1CCCC[C@@H]1C(=O)N(CCO)Cc1c[nH]c(C)[nH+]1 ZINC001704302756 1179966632 /nfs/dbraw/zinc/96/66/32/1179966632.db2.gz AYYVBLHDBWNLJJ-CYBMUJFWSA-N 1 2 324.381 0.660 50 0 DCAALO C[N@H+](CCN1CCOCC1)Cc1nnc(-c2cccnc2)o1 ZINC001529167904 1014510992 /nfs/dbraw/zinc/51/09/92/1014510992.db2.gz RBRPEJGOTBRDSR-UHFFFAOYSA-N 1 2 303.366 0.896 50 0 DCAALO C[N@@H+](CCN1CCOCC1)Cc1nnc(-c2cccnc2)o1 ZINC001529167904 1014511003 /nfs/dbraw/zinc/51/10/03/1014511003.db2.gz RBRPEJGOTBRDSR-UHFFFAOYSA-N 1 2 303.366 0.896 50 0 DCAALO COc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NC(C)C ZINC000072146162 191052426 /nfs/dbraw/zinc/05/24/26/191052426.db2.gz QVJPESDRONADIG-AWEZNQCLSA-N 1 2 319.405 0.910 50 0 DCAALO COc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NC(C)C ZINC000072146162 191052428 /nfs/dbraw/zinc/05/24/28/191052428.db2.gz QVJPESDRONADIG-AWEZNQCLSA-N 1 2 319.405 0.910 50 0 DCAALO O=C(CCn1c(=O)[nH]c2ccccc21)N1CCn2c[nH+]cc2C1 ZINC000072152475 191057552 /nfs/dbraw/zinc/05/75/52/191057552.db2.gz MXUITVJRSJIRAE-UHFFFAOYSA-N 1 2 311.345 0.959 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)C2 ZINC000072278933 191099372 /nfs/dbraw/zinc/09/93/72/191099372.db2.gz AWBFEVRWYXSXQQ-RYUDHWBXSA-N 1 2 311.407 0.447 50 0 DCAALO CCn1cc(C[N@@H+]2CCCN(C(=O)c3ccn[nH]3)CC2)cn1 ZINC000072279836 191101002 /nfs/dbraw/zinc/10/10/02/191101002.db2.gz GUMIYJMILJLZNJ-UHFFFAOYSA-N 1 2 302.382 0.974 50 0 DCAALO CCn1cc(C[N@H+]2CCCN(C(=O)c3ccn[nH]3)CC2)cn1 ZINC000072279836 191101005 /nfs/dbraw/zinc/10/10/05/191101005.db2.gz GUMIYJMILJLZNJ-UHFFFAOYSA-N 1 2 302.382 0.974 50 0 DCAALO CCn1cc(C[N@@H+]2CCCN(C(=O)c3cc[nH]n3)CC2)cn1 ZINC000072279836 191101008 /nfs/dbraw/zinc/10/10/08/191101008.db2.gz GUMIYJMILJLZNJ-UHFFFAOYSA-N 1 2 302.382 0.974 50 0 DCAALO CCn1cc(C[N@H+]2CCCN(C(=O)c3cc[nH]n3)CC2)cn1 ZINC000072279836 191101010 /nfs/dbraw/zinc/10/10/10/191101010.db2.gz GUMIYJMILJLZNJ-UHFFFAOYSA-N 1 2 302.382 0.974 50 0 DCAALO C[N@@H+](CC(N)=O)C[C@H]1CN(c2ccnc3ccncc32)CCO1 ZINC000253397858 186306136 /nfs/dbraw/zinc/30/61/36/186306136.db2.gz DLUHLFOYUMQAJN-LBPRGKRZSA-N 1 2 315.377 0.252 50 0 DCAALO C[N@H+](CC(N)=O)C[C@H]1CN(c2ccnc3ccncc32)CCO1 ZINC000253397858 186306137 /nfs/dbraw/zinc/30/61/37/186306137.db2.gz DLUHLFOYUMQAJN-LBPRGKRZSA-N 1 2 315.377 0.252 50 0 DCAALO O=S1(=O)C[C@H]2[C@@H](C1)N(Cc1cccnc1)CC[N@H+]2CC1CC1 ZINC000072410606 191154260 /nfs/dbraw/zinc/15/42/60/191154260.db2.gz IFNDMUAYTVUCAN-JKSUJKDBSA-N 1 2 321.446 0.775 50 0 DCAALO O=S1(=O)C[C@H]2[C@@H](C1)N(Cc1cccnc1)CC[N@@H+]2CC1CC1 ZINC000072410606 191154261 /nfs/dbraw/zinc/15/42/61/191154261.db2.gz IFNDMUAYTVUCAN-JKSUJKDBSA-N 1 2 321.446 0.775 50 0 DCAALO CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000331531420 283401347 /nfs/dbraw/zinc/40/13/47/283401347.db2.gz UHAYKSSNKRQPRF-OLZOCXBDSA-N 1 2 319.409 0.933 50 0 DCAALO Cc1nc(C)c([C@H](C)N(C)C(=O)CN2CC[NH2+]CC2=O)s1 ZINC000237595149 202296563 /nfs/dbraw/zinc/29/65/63/202296563.db2.gz CFXBGGPHURMMNU-JTQLQIEISA-N 1 2 310.423 0.711 50 0 DCAALO CCn1ncnc1C[NH+]1CCC([C@H](O)c2nccn2C)CC1 ZINC000193441552 201051662 /nfs/dbraw/zinc/05/16/62/201051662.db2.gz PDCODZWBXLUFKA-AWEZNQCLSA-N 1 2 304.398 0.977 50 0 DCAALO CCCN(Cc1[nH+]ccn1C)C(=O)C[C@H]1C(=O)N(C)C(=O)N1C ZINC000091664661 193086717 /nfs/dbraw/zinc/08/67/17/193086717.db2.gz GLYALWMWRQGHQZ-NSHDSACASA-N 1 2 321.381 0.441 50 0 DCAALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)N1CCOCC1 ZINC000042309938 183253226 /nfs/dbraw/zinc/25/32/26/183253226.db2.gz VYPPSIZCWUCOMN-AWEZNQCLSA-N 1 2 315.439 0.236 50 0 DCAALO CNC(=O)C[NH+]1CCN(Cc2nc3cc(OC)ccc3[nH]2)CC1 ZINC000044213669 183398517 /nfs/dbraw/zinc/39/85/17/183398517.db2.gz LLWAQJPXYFIYMO-UHFFFAOYSA-N 1 2 317.393 0.435 50 0 DCAALO Cn1cc[nH+]c1[C@H](NC(=O)Cn1cnnn1)c1cccc(F)c1 ZINC000057852087 184057982 /nfs/dbraw/zinc/05/79/82/184057982.db2.gz YREWQIGFXPJYKZ-CYBMUJFWSA-N 1 2 315.312 0.452 50 0 DCAALO C[C@H](CNC(=O)CN1CCc2sccc2C1)[NH+]1CCOCC1 ZINC000058796041 184129053 /nfs/dbraw/zinc/12/90/53/184129053.db2.gz IXWIWMWXIXZSFO-CYBMUJFWSA-N 1 2 323.462 0.943 50 0 DCAALO CCOc1ncnc2c1C[N@H+](CCCN1C(=O)CNC1=O)CC2 ZINC000065457919 184348338 /nfs/dbraw/zinc/34/83/38/184348338.db2.gz WJMMHEDAJNJPKI-UHFFFAOYSA-N 1 2 319.365 0.175 50 0 DCAALO CCOc1ncnc2c1C[N@@H+](CCCN1C(=O)CNC1=O)CC2 ZINC000065457919 184348339 /nfs/dbraw/zinc/34/83/39/184348339.db2.gz WJMMHEDAJNJPKI-UHFFFAOYSA-N 1 2 319.365 0.175 50 0 DCAALO C[N@H+](CC(=O)N1CCNC(=O)C1)Cc1ccc(Cl)s1 ZINC000011286654 395686413 /nfs/dbraw/zinc/68/64/13/395686413.db2.gz ZJDPAKIMSWZXRC-UHFFFAOYSA-N 1 2 301.799 0.792 50 0 DCAALO C[N@@H+](CC(=O)N1CCNC(=O)C1)Cc1ccc(Cl)s1 ZINC000011286654 395686414 /nfs/dbraw/zinc/68/64/14/395686414.db2.gz ZJDPAKIMSWZXRC-UHFFFAOYSA-N 1 2 301.799 0.792 50 0 DCAALO Cc1n[nH]cc1C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000012446337 395687680 /nfs/dbraw/zinc/68/76/80/395687680.db2.gz YLDZBKIMDHZLIQ-UHFFFAOYSA-N 1 2 301.350 0.880 50 0 DCAALO Cc1cc(C)cc(OCC(=O)NC[C@@H](O)C[NH+]2CCOCC2)c1 ZINC000012973494 395688337 /nfs/dbraw/zinc/68/83/37/395688337.db2.gz OPLPKQWFQDZDQG-OAHLLOKOSA-N 1 2 322.405 0.492 50 0 DCAALO Cn1nnnc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000019141851 395691031 /nfs/dbraw/zinc/69/10/31/395691031.db2.gz MBSNESZTZKQZQE-UHFFFAOYSA-N 1 2 319.394 0.046 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCCN(c2ncccn2)C1 ZINC000020649916 395691316 /nfs/dbraw/zinc/69/13/16/395691316.db2.gz XZHUGRFPURPHFT-CQSZACIVSA-N 1 2 319.409 0.141 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2ccoc2)CC1 ZINC000023463131 395692411 /nfs/dbraw/zinc/69/24/11/395692411.db2.gz CWYBIRVQLFDDJR-UHFFFAOYSA-N 1 2 312.333 0.919 50 0 DCAALO COc1ccc([C@@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)cc1OC ZINC000000071342 395679623 /nfs/dbraw/zinc/67/96/23/395679623.db2.gz WPQJIIWUXNZJLN-CYBMUJFWSA-N 1 2 315.333 0.722 50 0 DCAALO Cc1cc(C)n2ncc(C(=O)NC[C@@H](C)[NH+]3CCOCC3)c2n1 ZINC000029963628 395701335 /nfs/dbraw/zinc/70/13/35/395701335.db2.gz FXAUCJOCAYQJMP-CYBMUJFWSA-N 1 2 317.393 0.797 50 0 DCAALO C[C@@H](CNC(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCOCC1 ZINC000031052551 395705234 /nfs/dbraw/zinc/70/52/34/395705234.db2.gz SZGLGCOZSBQAOO-LBPRGKRZSA-N 1 2 321.377 0.935 50 0 DCAALO CCN(CC)S(=O)(=O)c1cccnc1N1CC[NH+](C)CC1 ZINC000031598018 395707216 /nfs/dbraw/zinc/70/72/16/395707216.db2.gz HRVCPSAASJWJRP-UHFFFAOYSA-N 1 2 312.439 0.864 50 0 DCAALO CN(C[C@@H]1C[N@H+](CCn2cccn2)CCO1)c1cccnn1 ZINC000089340295 395709782 /nfs/dbraw/zinc/70/97/82/395709782.db2.gz DCXSISBECPPKQS-CQSZACIVSA-N 1 2 302.382 0.510 50 0 DCAALO CN(C[C@@H]1C[N@@H+](CCn2cccn2)CCO1)c1cccnn1 ZINC000089340295 395709783 /nfs/dbraw/zinc/70/97/83/395709783.db2.gz DCXSISBECPPKQS-CQSZACIVSA-N 1 2 302.382 0.510 50 0 DCAALO O=C(NCc1cc[nH]n1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000089765080 395714916 /nfs/dbraw/zinc/71/49/16/395714916.db2.gz OJQHNFAVVFAIMJ-UHFFFAOYSA-N 1 2 300.366 0.832 50 0 DCAALO O=S(=O)(c1cccc2nonc21)N1CC[NH+](CC2CC2)CC1 ZINC000089800250 395715371 /nfs/dbraw/zinc/71/53/71/395715371.db2.gz OLDQGYPFZBQKTN-UHFFFAOYSA-N 1 2 322.390 0.939 50 0 DCAALO C[C@@H](CNC(=O)NCc1nnc2ccccn21)[NH+]1CCOCC1 ZINC000089901136 395716379 /nfs/dbraw/zinc/71/63/79/395716379.db2.gz ZEEHOVCHSGMWTF-LBPRGKRZSA-N 1 2 318.381 0.249 50 0 DCAALO O=C(c1cc(Br)c[nH]1)N1CC[NH+](CCO)CC1 ZINC000035187911 395719928 /nfs/dbraw/zinc/71/99/28/395719928.db2.gz ARXMBAQLTQYEQD-UHFFFAOYSA-N 1 2 302.172 0.527 50 0 DCAALO O=S(=O)(N1CCCCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000036051250 395722022 /nfs/dbraw/zinc/72/20/22/395722022.db2.gz KAWJCMBWMHFPDE-UHFFFAOYSA-N 1 2 310.423 0.934 50 0 DCAALO O=C1CCCN1CCC[N@@H+]1CCO[C@@H](CNc2cccnn2)C1 ZINC000084429224 395697149 /nfs/dbraw/zinc/69/71/49/395697149.db2.gz YFSLPNLKDKKUNO-AWEZNQCLSA-N 1 2 319.409 0.602 50 0 DCAALO O=C1CCCN1CCC[N@H+]1CCO[C@@H](CNc2cccnn2)C1 ZINC000084429224 395697151 /nfs/dbraw/zinc/69/71/51/395697151.db2.gz YFSLPNLKDKKUNO-AWEZNQCLSA-N 1 2 319.409 0.602 50 0 DCAALO CN(C[C@H]1CN(Cc2[nH+]ccn2C)CCO1)c1cccnn1 ZINC000084331628 395697359 /nfs/dbraw/zinc/69/73/59/395697359.db2.gz IMSRAHUILZEXJB-ZDUSSCGKSA-N 1 2 302.382 0.547 50 0 DCAALO COc1c(Br)c(C(=O)N2CC[NH+](C)CC2)nn1C ZINC000096181045 395746662 /nfs/dbraw/zinc/74/66/62/395746662.db2.gz OIZUSIRJWRZFKV-UHFFFAOYSA-N 1 2 317.187 0.579 50 0 DCAALO CCN(CC)c1ccc(CNC(=O)C[C@@H]2NC(=O)NC2=O)c[nH+]1 ZINC000097756297 395760442 /nfs/dbraw/zinc/76/04/42/395760442.db2.gz ZUNVCBYIPOTOJO-NSHDSACASA-N 1 2 319.365 0.142 50 0 DCAALO O=c1c(=O)c(N2CC[NH+](Cc3ccccc3)CC2)c1NCCO ZINC000101701936 395767377 /nfs/dbraw/zinc/76/73/77/395767377.db2.gz FDDPFIICIPHMDO-UHFFFAOYSA-N 1 2 315.373 0.009 50 0 DCAALO O=S(=O)(N1CCCCC1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000048277605 395812261 /nfs/dbraw/zinc/81/22/61/395812261.db2.gz QGSNCXXUZPBUHM-UHFFFAOYSA-N 1 2 324.450 0.930 50 0 DCAALO O=C(CN1CC[N@H+](Cc2ccoc2)C[C@H](O)C1)N1CCCCC1 ZINC000225326457 395859494 /nfs/dbraw/zinc/85/94/94/395859494.db2.gz MLRRCXYUERLTEL-INIZCTEOSA-N 1 2 321.421 0.771 50 0 DCAALO O=C(CN1CC[N@@H+](Cc2ccoc2)C[C@H](O)C1)N1CCCCC1 ZINC000225326457 395859498 /nfs/dbraw/zinc/85/94/98/395859498.db2.gz MLRRCXYUERLTEL-INIZCTEOSA-N 1 2 321.421 0.771 50 0 DCAALO O=C(C[N@H+]1CCN(Cc2ccoc2)C[C@H](O)C1)N1CCCCC1 ZINC000225326457 395859501 /nfs/dbraw/zinc/85/95/01/395859501.db2.gz MLRRCXYUERLTEL-INIZCTEOSA-N 1 2 321.421 0.771 50 0 DCAALO O=C(C[N@@H+]1CCN(Cc2ccoc2)C[C@H](O)C1)N1CCCCC1 ZINC000225326457 395859503 /nfs/dbraw/zinc/85/95/03/395859503.db2.gz MLRRCXYUERLTEL-INIZCTEOSA-N 1 2 321.421 0.771 50 0 DCAALO Cc1cc2[nH+]c(CNC(=O)CNC(=O)N(C)C)cn2c(C)c1 ZINC000214951967 395836563 /nfs/dbraw/zinc/83/65/63/395836563.db2.gz VJTMJENTNWEDJV-UHFFFAOYSA-N 1 2 303.366 0.839 50 0 DCAALO O=C(CCc1cccnc1)N1CC[NH+](CCn2cncn2)CC1 ZINC000220037537 395847249 /nfs/dbraw/zinc/84/72/49/395847249.db2.gz PTRJNYBISHBXKB-UHFFFAOYSA-N 1 2 314.393 0.450 50 0 DCAALO CC[C@H](O)c1cc2n(n1)CCN(c1cc(OC)[nH+]c(N)n1)C2 ZINC000220585054 395848344 /nfs/dbraw/zinc/84/83/44/395848344.db2.gz ARGHJVWMGQPUQJ-NSHDSACASA-N 1 2 304.354 0.728 50 0 DCAALO CC[C@H](O)c1cc2n(n1)CCN(c1cc(OC)nc(N)[nH+]1)C2 ZINC000220585054 395848349 /nfs/dbraw/zinc/84/83/49/395848349.db2.gz ARGHJVWMGQPUQJ-NSHDSACASA-N 1 2 304.354 0.728 50 0 DCAALO O=C(Cn1cc[nH+]c1)N[C@@H]1CCOC[C@H]1OCc1ccccn1 ZINC000220422698 395848863 /nfs/dbraw/zinc/84/88/63/395848863.db2.gz ATPCMRISWVYSBE-HUUCEWRRSA-N 1 2 316.361 0.769 50 0 DCAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)CN1C(=O)NC(C)(C)C1=O ZINC000222457363 395852678 /nfs/dbraw/zinc/85/26/78/395852678.db2.gz FFCIIGKTSJPKQB-SNVBAGLBSA-N 1 2 307.354 0.108 50 0 DCAALO Cc1ccn(CC[NH+]2CCN(c3cc(=O)[nH]c(N)n3)CC2)n1 ZINC000253537061 396030147 /nfs/dbraw/zinc/03/01/47/396030147.db2.gz WESYZJGOXOKJFP-UHFFFAOYSA-N 1 2 303.370 0.092 50 0 DCAALO Cc1ccn(CC[NH+]2CCN(c3cc(=O)nc(N)[nH]3)CC2)n1 ZINC000253537061 396030151 /nfs/dbraw/zinc/03/01/51/396030151.db2.gz WESYZJGOXOKJFP-UHFFFAOYSA-N 1 2 303.370 0.092 50 0 DCAALO Cc1cc(=O)n(CC[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)c(=O)[nH]1 ZINC000253537355 396030691 /nfs/dbraw/zinc/03/06/91/396030691.db2.gz QOZHIPJQDLSJLA-LBPRGKRZSA-N 1 2 303.366 0.860 50 0 DCAALO Cc1cc(=O)n(CC[N@H+]2CCC[C@H](c3ccn[nH]3)C2)c(=O)[nH]1 ZINC000253537355 396030693 /nfs/dbraw/zinc/03/06/93/396030693.db2.gz QOZHIPJQDLSJLA-LBPRGKRZSA-N 1 2 303.366 0.860 50 0 DCAALO C[C@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)CS(C)(=O)=O ZINC000067852189 396036272 /nfs/dbraw/zinc/03/62/72/396036272.db2.gz AYNOPMWATKNFLS-GFCCVEGCSA-N 1 2 310.419 0.594 50 0 DCAALO C[C@H](C[N@H+]1CCc2ccccc2C1)NC(=O)CS(C)(=O)=O ZINC000067852189 396036277 /nfs/dbraw/zinc/03/62/77/396036277.db2.gz AYNOPMWATKNFLS-GFCCVEGCSA-N 1 2 310.419 0.594 50 0 DCAALO O=C(N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1)c1ccco1 ZINC000069776568 396090376 /nfs/dbraw/zinc/09/03/76/396090376.db2.gz DXGKAFQVLBSPIB-NWDGAFQWSA-N 1 2 312.391 0.661 50 0 DCAALO CCCCC(=O)N1CC[NH+]([C@H]2CCN(CCOC)C2=O)CC1 ZINC000169750521 396091288 /nfs/dbraw/zinc/09/12/88/396091288.db2.gz GKRUWGGNQFDUPW-AWEZNQCLSA-N 1 2 311.426 0.568 50 0 DCAALO CC(C)(C)n1ncc2c1nc[nH+]c2N1CC[C@H](CO)[C@H](O)C1 ZINC000170091035 396094321 /nfs/dbraw/zinc/09/43/21/396094321.db2.gz SIKPKTUDNCQPTQ-ZYHUDNBSSA-N 1 2 305.382 0.761 50 0 DCAALO CCCc1nnc(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)o1 ZINC000071589438 396114537 /nfs/dbraw/zinc/11/45/37/396114537.db2.gz BRCPTHKUBGAZLL-GFCCVEGCSA-N 1 2 308.382 0.959 50 0 DCAALO CC(C)c1[nH+]c2c(n1C)CCN([C@H]1CS(=O)(=O)C[C@@H]1O)C2 ZINC000071880221 396122445 /nfs/dbraw/zinc/12/24/45/396122445.db2.gz YQCBHCDFIQSWJP-STQMWFEESA-N 1 2 313.423 0.060 50 0 DCAALO CC(C)c1[nH+]c2c(n1C)CCN(CCCS(N)(=O)=O)C2 ZINC000071880227 396122759 /nfs/dbraw/zinc/12/27/59/396122759.db2.gz YKCVNHIRWOMKFU-UHFFFAOYSA-N 1 2 300.428 0.580 50 0 DCAALO CCc1ncc2c(n1)C[N@H+]([C@@H](C)C(=O)N1CCOCC1)CC2 ZINC000071880332 396122869 /nfs/dbraw/zinc/12/28/69/396122869.db2.gz UKKGWBPTFWOPRS-LBPRGKRZSA-N 1 2 304.394 0.644 50 0 DCAALO CCc1ncc2c(n1)C[N@@H+]([C@@H](C)C(=O)N1CCOCC1)CC2 ZINC000071880332 396122874 /nfs/dbraw/zinc/12/28/74/396122874.db2.gz UKKGWBPTFWOPRS-LBPRGKRZSA-N 1 2 304.394 0.644 50 0 DCAALO COc1c([C@H]2CCC[N@@H+]2CCS(C)(=O)=O)c(C)nn1C ZINC000072253989 396128355 /nfs/dbraw/zinc/12/83/55/396128355.db2.gz QEEQXYMKBLQNIY-LLVKDONJSA-N 1 2 301.412 0.919 50 0 DCAALO COc1c([C@H]2CCC[N@H+]2CCS(C)(=O)=O)c(C)nn1C ZINC000072253989 396128357 /nfs/dbraw/zinc/12/83/57/396128357.db2.gz QEEQXYMKBLQNIY-LLVKDONJSA-N 1 2 301.412 0.919 50 0 DCAALO Cn1ccnc1CN1CC[NH+](Cc2cccc(C(N)=O)c2)CC1 ZINC000069455523 396078479 /nfs/dbraw/zinc/07/84/79/396078479.db2.gz UEPGXIWIQOBVDZ-UHFFFAOYSA-N 1 2 313.405 0.837 50 0 DCAALO Cc1cnc(C[N@@H+]2CCN(c3ccc4nncn4n3)[C@H](C)C2)cn1 ZINC000069484779 396080350 /nfs/dbraw/zinc/08/03/50/396080350.db2.gz OOHZEEXAVXNLAB-CYBMUJFWSA-N 1 2 324.392 0.933 50 0 DCAALO Cc1cnc(C[N@H+]2CCN(c3ccc4nncn4n3)[C@H](C)C2)cn1 ZINC000069484779 396080353 /nfs/dbraw/zinc/08/03/53/396080353.db2.gz OOHZEEXAVXNLAB-CYBMUJFWSA-N 1 2 324.392 0.933 50 0 DCAALO CCCCn1nnnc1C[N@@H+]1CCc2nn(CC)c(=O)cc2C1 ZINC000076064467 396196146 /nfs/dbraw/zinc/19/61/46/396196146.db2.gz ACNFUBVLUICVSW-UHFFFAOYSA-N 1 2 317.397 0.608 50 0 DCAALO CCCCn1nnnc1C[N@H+]1CCc2nn(CC)c(=O)cc2C1 ZINC000076064467 396196149 /nfs/dbraw/zinc/19/61/49/396196149.db2.gz ACNFUBVLUICVSW-UHFFFAOYSA-N 1 2 317.397 0.608 50 0 DCAALO CC(=O)N1CCC[C@@H](CNc2nc3c(cnn3C)c(N)[nH+]2)C1 ZINC000280493069 396204459 /nfs/dbraw/zinc/20/44/59/396204459.db2.gz OQTQLXWPDWLCCU-JTQLQIEISA-N 1 2 303.370 0.616 50 0 DCAALO NS(=O)(=O)CCCC(=O)N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000077394013 396221340 /nfs/dbraw/zinc/22/13/40/396221340.db2.gz BBJDXMYGHGQNTR-GFCCVEGCSA-N 1 2 314.411 0.190 50 0 DCAALO CCCC(=O)N1CCC(c2nnc(C[N@H+](C)CCO)n2C)CC1 ZINC000077537595 396225707 /nfs/dbraw/zinc/22/57/07/396225707.db2.gz PTYUWCGPJLNFGS-UHFFFAOYSA-N 1 2 323.441 0.745 50 0 DCAALO CCCC(=O)N1CCC(c2nnc(C[N@@H+](C)CCO)n2C)CC1 ZINC000077537595 396225709 /nfs/dbraw/zinc/22/57/09/396225709.db2.gz PTYUWCGPJLNFGS-UHFFFAOYSA-N 1 2 323.441 0.745 50 0 DCAALO CCn1cc(NC(=O)C(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)cn1 ZINC000190759961 396411333 /nfs/dbraw/zinc/41/13/33/396411333.db2.gz BJZBIUHZXCECMO-CYBMUJFWSA-N 1 2 316.365 0.729 50 0 DCAALO NC(=O)CN1CC[NH+]([C@H]2CCc3ccccc3NC2=O)CC1 ZINC000191898503 396426371 /nfs/dbraw/zinc/42/63/71/396426371.db2.gz UBTORQCNMRVVTJ-AWEZNQCLSA-N 1 2 302.378 0.043 50 0 DCAALO C[NH+]1CCN([C@@H]2CCN(C(=O)c3c(O)cccc3F)C2)CC1 ZINC000584898153 396635841 /nfs/dbraw/zinc/63/58/41/396635841.db2.gz HVMYZUBPTQEDAI-GFCCVEGCSA-N 1 2 307.369 0.993 50 0 DCAALO C[C@H]1NC(=O)[C@H]2C[N@H+](Cc3ccccc3Cl)CCN2C1=O ZINC000014533647 415151120 /nfs/dbraw/zinc/15/11/20/415151120.db2.gz YIYPXKULHBJREY-ZWNOBZJWSA-N 1 2 307.781 0.871 50 0 DCAALO C[C@H]1NC(=O)[C@H]2C[N@@H+](Cc3ccccc3Cl)CCN2C1=O ZINC000014533647 415151129 /nfs/dbraw/zinc/15/11/29/415151129.db2.gz YIYPXKULHBJREY-ZWNOBZJWSA-N 1 2 307.781 0.871 50 0 DCAALO CC(C)C[N@@H+]1CCO[C@@H](CNS(=O)(=O)N2CCCCC2)C1 ZINC000026958760 415169505 /nfs/dbraw/zinc/16/95/05/415169505.db2.gz OWKPQQPMRUANPO-AWEZNQCLSA-N 1 2 319.471 0.664 50 0 DCAALO CC(C)C[N@H+]1CCO[C@@H](CNS(=O)(=O)N2CCCCC2)C1 ZINC000026958760 415169514 /nfs/dbraw/zinc/16/95/14/415169514.db2.gz OWKPQQPMRUANPO-AWEZNQCLSA-N 1 2 319.471 0.664 50 0 DCAALO C[C@H]1COCC[N@@H+]1CCOc1ccc(S(N)(=O)=O)cc1 ZINC000026451991 415170890 /nfs/dbraw/zinc/17/08/90/415170890.db2.gz VKVFCAVKEWQDSB-NSHDSACASA-N 1 2 300.380 0.434 50 0 DCAALO C[C@H]1COCC[N@H+]1CCOc1ccc(S(N)(=O)=O)cc1 ZINC000026451991 415170900 /nfs/dbraw/zinc/17/09/00/415170900.db2.gz VKVFCAVKEWQDSB-NSHDSACASA-N 1 2 300.380 0.434 50 0 DCAALO Cc1nn(C)c(Cl)c1C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000046884730 415263881 /nfs/dbraw/zinc/26/38/81/415263881.db2.gz RTOXTGWZKJXJCR-VIFPVBQESA-N 1 2 300.790 0.832 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)Cn2cncn2)CC1 ZINC000047091675 415267351 /nfs/dbraw/zinc/26/73/51/415267351.db2.gz SUOKXZMVLBEUSJ-UHFFFAOYSA-N 1 2 304.354 0.227 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)[C@@H]1CCC(=O)NC1 ZINC000048113337 415282623 /nfs/dbraw/zinc/28/26/23/415282623.db2.gz BYDSBJVZKKSXNC-CYBMUJFWSA-N 1 2 318.377 0.061 50 0 DCAALO CN(C(=O)c1ccnc(-n2cc[nH+]c2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000048224352 415288150 /nfs/dbraw/zinc/28/81/50/415288150.db2.gz FEJALDUBHKGUMI-LBPRGKRZSA-N 1 2 320.374 0.526 50 0 DCAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000048333786 415291061 /nfs/dbraw/zinc/29/10/61/415291061.db2.gz AEXUZFNZNXSFQS-LLVKDONJSA-N 1 2 321.362 0.576 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1 ZINC000071829247 415410076 /nfs/dbraw/zinc/41/00/76/415410076.db2.gz BFWDDZMVZGGZHA-LSDHHAIUSA-N 1 2 301.390 0.810 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1 ZINC000071829247 415410083 /nfs/dbraw/zinc/41/00/83/415410083.db2.gz BFWDDZMVZGGZHA-LSDHHAIUSA-N 1 2 301.390 0.810 50 0 DCAALO Cc1ncc(S(C)(=O)=O)c(NC[C@H]2COCC[N@@H+](C)C2)n1 ZINC000095363214 415554943 /nfs/dbraw/zinc/55/49/43/415554943.db2.gz GHPOIEGPCSCCRP-LLVKDONJSA-N 1 2 314.411 0.179 50 0 DCAALO Cc1ncc(S(C)(=O)=O)c(NC[C@H]2COCC[N@H+](C)C2)n1 ZINC000095363214 415554949 /nfs/dbraw/zinc/55/49/49/415554949.db2.gz GHPOIEGPCSCCRP-LLVKDONJSA-N 1 2 314.411 0.179 50 0 DCAALO C[C@H](C(N)=O)[NH+]1CCN(c2ncc(Br)cn2)CC1 ZINC000095356520 415555592 /nfs/dbraw/zinc/55/55/92/415555592.db2.gz HBGKZBPDILDFKJ-MRVPVSSYSA-N 1 2 314.187 0.235 50 0 DCAALO COc1c(CNC(=O)C(C)(C)[NH+]2CCOCC2)c(C)nn1C ZINC000338163629 416053170 /nfs/dbraw/zinc/05/31/70/416053170.db2.gz IBEWTWIYNFHJLO-UHFFFAOYSA-N 1 2 310.398 0.464 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(OC)cc(OC)c2)C[NH2+]1 ZINC000299795604 416069012 /nfs/dbraw/zinc/06/90/12/416069012.db2.gz LTBICANWRZJHFF-GWCFXTLKSA-N 1 2 308.334 0.337 50 0 DCAALO C[C@H](CNC(=O)Nc1cccc(C(N)=O)c1)[NH+]1CCN(C)CC1 ZINC000299789274 416069476 /nfs/dbraw/zinc/06/94/76/416069476.db2.gz ZEALCLZKSZSKIY-GFCCVEGCSA-N 1 2 319.409 0.543 50 0 DCAALO CC(C)NC(=O)C[N@H+](C)CC(=O)N1CC[C@@]2(C1)CCCOC2 ZINC000341828433 416240144 /nfs/dbraw/zinc/24/01/44/416240144.db2.gz KHDCRMZBWJGEBD-MRXNPFEDSA-N 1 2 311.426 0.472 50 0 DCAALO CC(C)NC(=O)C[N@@H+](C)CC(=O)N1CC[C@@]2(C1)CCCOC2 ZINC000341828433 416240147 /nfs/dbraw/zinc/24/01/47/416240147.db2.gz KHDCRMZBWJGEBD-MRXNPFEDSA-N 1 2 311.426 0.472 50 0 DCAALO CCc1nccc(C[NH+]2CCN(c3cnn(C)c(=O)c3)CC2)n1 ZINC000215338260 416326923 /nfs/dbraw/zinc/32/69/23/416326923.db2.gz LWJBTJDEDZYJGD-UHFFFAOYSA-N 1 2 314.393 0.455 50 0 DCAALO CCc1[nH+]c2ccccc2n1CCC(=O)N(C)C[C@@H](O)CO ZINC000243892742 416330407 /nfs/dbraw/zinc/33/04/07/416330407.db2.gz AKKJBMIGDJYJFC-GFCCVEGCSA-N 1 2 305.378 0.800 50 0 DCAALO O=C(C[NH+]1CCN(C(=O)Cc2ccncc2)CC1)N1CCCC1 ZINC000299223256 229002913 /nfs/dbraw/zinc/00/29/13/229002913.db2.gz AJKHWWXKJPMUFA-UHFFFAOYSA-N 1 2 316.405 0.391 50 0 DCAALO Nc1cccc(CNS(=O)(=O)CCC[NH+]2CCOCC2)c1 ZINC000546629807 288022820 /nfs/dbraw/zinc/02/28/20/288022820.db2.gz GWAKPQYBQXGMTL-UHFFFAOYSA-N 1 2 313.423 0.411 50 0 DCAALO Cc1cc(C)n(C)c(=O)c1C(=O)N(CCO)Cc1[nH+]ccn1C ZINC000216059469 545939559 /nfs/dbraw/zinc/93/95/59/545939559.db2.gz MFUIQDJSDDIVBW-UHFFFAOYSA-N 1 2 318.377 0.370 50 0 DCAALO CNC(=O)c1noc(C[N@H+](C)CCCn2nc(C)cc2C)n1 ZINC000670460366 547099120 /nfs/dbraw/zinc/09/91/20/547099120.db2.gz LPTPOCHSLAMFLO-UHFFFAOYSA-N 1 2 306.370 0.765 50 0 DCAALO CNC(=O)c1noc(C[N@@H+](C)CCCn2nc(C)cc2C)n1 ZINC000670460366 547099124 /nfs/dbraw/zinc/09/91/24/547099124.db2.gz LPTPOCHSLAMFLO-UHFFFAOYSA-N 1 2 306.370 0.765 50 0 DCAALO O=C(c1coc(C[N@H+]2CC[C@H](O)C2)n1)N1CCOC(F)(F)C1 ZINC000685943953 548747970 /nfs/dbraw/zinc/74/79/70/548747970.db2.gz PMOBXSMCOAVIIJ-VIFPVBQESA-N 1 2 317.292 0.306 50 0 DCAALO O=C(c1coc(C[N@@H+]2CC[C@H](O)C2)n1)N1CCOC(F)(F)C1 ZINC000685943953 548747976 /nfs/dbraw/zinc/74/79/76/548747976.db2.gz PMOBXSMCOAVIIJ-VIFPVBQESA-N 1 2 317.292 0.306 50 0 DCAALO Cc1ccc2c(c1)CCCN2C(=O)C[NH2+][C@H](C(N)=O)[C@@H](C)O ZINC000065405925 685064598 /nfs/dbraw/zinc/06/45/98/685064598.db2.gz GUKLRTIEJJFLFQ-ABAIWWIYSA-N 1 2 305.378 0.099 50 0 DCAALO Cc1[nH]c(CN(CCO)C(=O)[C@@H]2CC(=O)N(C(C)(C)C)C2)c[nH+]1 ZINC001704329205 1179975598 /nfs/dbraw/zinc/97/55/98/1179975598.db2.gz ORHXDWYYFUYQAH-GFCCVEGCSA-N 1 2 322.409 0.686 50 0 DCAALO Cc1[nH]cc(CN(CCO)C(=O)[C@@H]2CC(=O)N(C(C)(C)C)C2)[nH+]1 ZINC001704329205 1179975600 /nfs/dbraw/zinc/97/56/00/1179975600.db2.gz ORHXDWYYFUYQAH-GFCCVEGCSA-N 1 2 322.409 0.686 50 0 DCAALO CCCc1nnc(NC(=O)C[N@H+](C)C[C@@H]2COCCO2)s1 ZINC001704356141 1179984463 /nfs/dbraw/zinc/98/44/63/1179984463.db2.gz WBRVFEMGGYMUTP-SNVBAGLBSA-N 1 2 314.411 0.776 50 0 DCAALO CCCc1nnc(NC(=O)C[N@@H+](C)C[C@@H]2COCCO2)s1 ZINC001704356141 1179984469 /nfs/dbraw/zinc/98/44/69/1179984469.db2.gz WBRVFEMGGYMUTP-SNVBAGLBSA-N 1 2 314.411 0.776 50 0 DCAALO COCC(=O)N1CCOc2ccc(C[NH+]3CCOCC3)cc2C1 ZINC000581820009 760256643 /nfs/dbraw/zinc/25/66/43/760256643.db2.gz VLEFMETWWURSBO-UHFFFAOYSA-N 1 2 320.389 0.886 50 0 DCAALO COc1cc(N2CCC3(C[C@H](C(=O)[O-])[N@H+](C)C3)CC2)nc(N)[nH+]1 ZINC000219566154 766270810 /nfs/dbraw/zinc/27/08/10/766270810.db2.gz NMOVACPPRTXYAA-SNVBAGLBSA-N 1 2 321.381 0.443 50 0 DCAALO COc1cc(N2CCC3(C[C@H](C(=O)[O-])[N@@H+](C)C3)CC2)nc(N)[nH+]1 ZINC000219566154 766270814 /nfs/dbraw/zinc/27/08/14/766270814.db2.gz NMOVACPPRTXYAA-SNVBAGLBSA-N 1 2 321.381 0.443 50 0 DCAALO CC1(C)S[C@@H](CNC(=O)[C@@H]([NH3+])c2ccccc2)[NH2+][C@@H]1C(=O)[O-] ZINC001529490666 1014557931 /nfs/dbraw/zinc/55/79/31/1014557931.db2.gz PIIGZYMBHCDKIJ-SDDRHHMPSA-N 1 2 323.418 0.697 50 0 DCAALO COC(=O)CNC(=O)N1CC[NH+](CCc2ccccn2)CC1 ZINC000095481227 185373839 /nfs/dbraw/zinc/37/38/39/185373839.db2.gz PMKBJUJSLVJSKE-UHFFFAOYSA-N 1 2 306.366 0.124 50 0 DCAALO C[N@@H+]1CCCN(C(=O)[C@H](Cc2ccccc2)S(C)(=O)=O)CC1 ZINC000095442124 185366571 /nfs/dbraw/zinc/36/65/71/185366571.db2.gz DHSRKRDKCJZWPA-HNNXBMFYSA-N 1 2 324.446 0.806 50 0 DCAALO C[N@H+]1CCCN(C(=O)[C@H](Cc2ccccc2)S(C)(=O)=O)CC1 ZINC000095442124 185366572 /nfs/dbraw/zinc/36/65/72/185366572.db2.gz DHSRKRDKCJZWPA-HNNXBMFYSA-N 1 2 324.446 0.806 50 0 DCAALO Cn1c(C[N@H+](C)CCN2C(=O)CNC2=O)nc2ccccc21 ZINC000083243198 192367255 /nfs/dbraw/zinc/36/72/55/192367255.db2.gz LIYVUWRBDWNIBR-UHFFFAOYSA-N 1 2 301.350 0.557 50 0 DCAALO Cn1c(C[N@@H+](C)CCN2C(=O)CNC2=O)nc2ccccc21 ZINC000083243198 192367256 /nfs/dbraw/zinc/36/72/56/192367256.db2.gz LIYVUWRBDWNIBR-UHFFFAOYSA-N 1 2 301.350 0.557 50 0 DCAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)C)cc1 ZINC000072125273 191042177 /nfs/dbraw/zinc/04/21/77/191042177.db2.gz PQYLEKPFSDGXER-HNNXBMFYSA-N 1 2 319.405 0.864 50 0 DCAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)C)cc1 ZINC000072125273 191042179 /nfs/dbraw/zinc/04/21/79/191042179.db2.gz PQYLEKPFSDGXER-HNNXBMFYSA-N 1 2 319.405 0.864 50 0 DCAALO Cc1nnnn1[C@H](C(=O)N1CCn2c[nH+]cc2C1)c1ccccc1 ZINC000072144348 191050441 /nfs/dbraw/zinc/05/04/41/191050441.db2.gz QVLSYSNJPJEMRY-HNNXBMFYSA-N 1 2 323.360 0.810 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1OC ZINC000072146302 191053223 /nfs/dbraw/zinc/05/32/23/191053223.db2.gz HORHOWMMQWZYJM-DYLGSBMWSA-N 1 2 317.389 0.645 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1OC ZINC000072146302 191053225 /nfs/dbraw/zinc/05/32/25/191053225.db2.gz HORHOWMMQWZYJM-DYLGSBMWSA-N 1 2 317.389 0.645 50 0 DCAALO O=C(c1cn[nH]n1)N1CC[N@H+](Cc2ccoc2)[C@@H](CCO)C1 ZINC000072169921 191068495 /nfs/dbraw/zinc/06/84/95/191068495.db2.gz SQXOZHPKHILNAC-LBPRGKRZSA-N 1 2 305.338 0.107 50 0 DCAALO O=C(c1cn[nH]n1)N1CC[N@@H+](Cc2ccoc2)[C@@H](CCO)C1 ZINC000072169921 191068498 /nfs/dbraw/zinc/06/84/98/191068498.db2.gz SQXOZHPKHILNAC-LBPRGKRZSA-N 1 2 305.338 0.107 50 0 DCAALO COCc1nc2c(cnn2C)c(N(C)Cc2[nH+]ccn2C)n1 ZINC000072161648 191062110 /nfs/dbraw/zinc/06/21/10/191062110.db2.gz RWHORTUDGPMBTC-UHFFFAOYSA-N 1 2 301.354 0.880 50 0 DCAALO O=[S@@](CC[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1 ZINC000072253385 191087690 /nfs/dbraw/zinc/08/76/90/191087690.db2.gz LHCXILIVVDTNIW-RCDICMHDSA-N 1 2 320.418 0.787 50 0 DCAALO O=[S@@](CC[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1 ZINC000072253385 191087692 /nfs/dbraw/zinc/08/76/92/191087692.db2.gz LHCXILIVVDTNIW-RCDICMHDSA-N 1 2 320.418 0.787 50 0 DCAALO CNC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)Nc1ccccc1 ZINC000028074754 283353325 /nfs/dbraw/zinc/35/33/25/283353325.db2.gz IXFPVDAMMNALKZ-GFCCVEGCSA-N 1 2 304.350 0.545 50 0 DCAALO CNC(=O)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)Nc1ccccc1 ZINC000028074754 283353328 /nfs/dbraw/zinc/35/33/28/283353328.db2.gz IXFPVDAMMNALKZ-GFCCVEGCSA-N 1 2 304.350 0.545 50 0 DCAALO CN(C[C@@H]1C[C@H](F)CN1Cc1[nH+]ccn1C)C(=O)c1cn[nH]c1 ZINC000281139562 216106117 /nfs/dbraw/zinc/10/61/17/216106117.db2.gz HOXTYYLKVKMLJO-STQMWFEESA-N 1 2 320.372 0.828 50 0 DCAALO COc1ccccc1O[C@@H](C)C(=O)NCC[NH+]1CCOCC1 ZINC000020567964 182233616 /nfs/dbraw/zinc/23/36/16/182233616.db2.gz FYOYMUFQZXHXCY-ZDUSSCGKSA-N 1 2 308.378 0.911 50 0 DCAALO C[C@@H](O)CNc1nc2nnnn2c2sc3c(c21)CC[N@@H+](C)C3 ZINC000020503785 182225025 /nfs/dbraw/zinc/22/50/25/182225025.db2.gz RNVBWCHOSYBZJX-SSDOTTSWSA-N 1 2 319.394 0.515 50 0 DCAALO C[C@@H](O)CNc1nc2nnnn2c2sc3c(c21)CC[N@H+](C)C3 ZINC000020503785 182225027 /nfs/dbraw/zinc/22/50/27/182225027.db2.gz RNVBWCHOSYBZJX-SSDOTTSWSA-N 1 2 319.394 0.515 50 0 DCAALO COCCNC(=O)CN1CC[NH+](Cc2ccccc2F)CC1 ZINC000023259668 182354305 /nfs/dbraw/zinc/35/43/05/182354305.db2.gz FDNWBDKZQHCTMD-UHFFFAOYSA-N 1 2 309.385 0.706 50 0 DCAALO CCN(CC)C(=O)C[N@H+](C)Cc1nn2c(nc(C)cc2=O)s1 ZINC000024337265 182379016 /nfs/dbraw/zinc/37/90/16/182379016.db2.gz BOJBXTROYAYUIF-UHFFFAOYSA-N 1 2 323.422 0.760 50 0 DCAALO CCN(CC)C(=O)C[N@@H+](C)Cc1nn2c(nc(C)cc2=O)s1 ZINC000024337265 182379019 /nfs/dbraw/zinc/37/90/19/182379019.db2.gz BOJBXTROYAYUIF-UHFFFAOYSA-N 1 2 323.422 0.760 50 0 DCAALO COc1ccc([C@H](NS(=O)(=O)N(C)C)c2[nH+]ccn2C)cc1 ZINC000027966092 182500365 /nfs/dbraw/zinc/50/03/65/182500365.db2.gz VLUVTIQGHDCZPB-ZDUSSCGKSA-N 1 2 324.406 0.914 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC1 ZINC000041317895 183184746 /nfs/dbraw/zinc/18/47/46/183184746.db2.gz GYNQAYAHHODOQJ-UHFFFAOYSA-N 1 2 323.418 0.515 50 0 DCAALO CCCS(=O)(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000042102649 183232942 /nfs/dbraw/zinc/23/29/42/183232942.db2.gz ATTUZFWLOFTLQW-UHFFFAOYSA-N 1 2 324.410 0.225 50 0 DCAALO CCc1noc([C@@H](C)N2CC[NH+](CCN3CCNC3=O)CC2)n1 ZINC000058415465 184115165 /nfs/dbraw/zinc/11/51/65/184115165.db2.gz QBBUNXFDGCPAAS-GFCCVEGCSA-N 1 2 322.413 0.336 50 0 DCAALO CC(=O)Nc1ccc(CNC(=O)C[NH2+]Cc2ncc[nH]2)cc1 ZINC000065399184 184336777 /nfs/dbraw/zinc/33/67/77/184336777.db2.gz MYKIVOOBHWOCEQ-UHFFFAOYSA-N 1 2 301.350 0.774 50 0 DCAALO Cc1cc2ncc(C(=O)N3C[C@H]([NH3+])[C@@H](C4CC4)C3)c(=O)n2[nH]1 ZINC000102650019 257242402 /nfs/dbraw/zinc/24/24/02/257242402.db2.gz QNOICDIJIXGCRW-NEPJUHHUSA-N 1 2 301.350 0.140 50 0 DCAALO Cn1cc[nH+]c1CNC(=O)[C@H](Cc1ccccc1)n1cnnn1 ZINC000426545143 257247228 /nfs/dbraw/zinc/24/72/28/257247228.db2.gz VQNAIBZCPMRKSJ-ZDUSSCGKSA-N 1 2 311.349 0.507 50 0 DCAALO COC(=O)c1c(C)[nH]c(C(=O)N(C)CC[NH+]2CCOCC2)c1C ZINC000069616051 184825173 /nfs/dbraw/zinc/82/51/73/184825173.db2.gz OVRHLCBQDGGNOF-UHFFFAOYSA-N 1 2 323.393 0.822 50 0 DCAALO C[C@H](C(N)=O)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000009512151 395685400 /nfs/dbraw/zinc/68/54/00/395685400.db2.gz DTTSOFOAVPSQAX-SECBINFHSA-N 1 2 317.436 0.365 50 0 DCAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)Cn2cc[nH+]c2)c1C ZINC000010809718 395686224 /nfs/dbraw/zinc/68/62/24/395686224.db2.gz NGFFDUYFYKNTQV-UHFFFAOYSA-N 1 2 308.363 0.786 50 0 DCAALO Cn1ncc2c1nc[nH+]c2SCc1cc(=O)n(C)c(=O)n1C ZINC000011685842 395686833 /nfs/dbraw/zinc/68/68/33/395686833.db2.gz AWTRFCPWXNEAPF-UHFFFAOYSA-N 1 2 318.362 0.053 50 0 DCAALO O=C(Cn1cc[nH+]c1)N[C@@H]1CC(=O)N(C2Cc3ccccc3C2)C1 ZINC000012305398 395687459 /nfs/dbraw/zinc/68/74/59/395687459.db2.gz YESWRNPQBRLJNP-OAHLLOKOSA-N 1 2 324.384 0.768 50 0 DCAALO C[C@@H](C(N)=O)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000012598745 395687868 /nfs/dbraw/zinc/68/78/68/395687868.db2.gz DTTSOFOAVPSQAX-VIFPVBQESA-N 1 2 317.436 0.365 50 0 DCAALO C[C@@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC(C(N)=O)CC1 ZINC000012791453 395687965 /nfs/dbraw/zinc/68/79/65/395687965.db2.gz JOFULRJWKQEPOS-QMMMGPOBSA-N 1 2 324.406 0.371 50 0 DCAALO O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH+]c[nH]1 ZINC000013550544 395688690 /nfs/dbraw/zinc/68/86/90/395688690.db2.gz WXJURWXTIXTZCZ-UHFFFAOYSA-N 1 2 316.317 0.227 50 0 biogenic DCAALO O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]c[nH+]1 ZINC000013550544 395688691 /nfs/dbraw/zinc/68/86/91/395688691.db2.gz WXJURWXTIXTZCZ-UHFFFAOYSA-N 1 2 316.317 0.227 50 0 biogenic DCAALO COc1ccc(Nc2nc(NN)[nH+]c(N3CCOCC3)n2)cc1 ZINC000000187179 395679906 /nfs/dbraw/zinc/67/99/06/395679906.db2.gz WACYHLZUXSVDCR-UHFFFAOYSA-N 1 2 317.353 0.746 50 0 DCAALO O=S(=O)(C1CC1)N1CC[NH+](C[C@@H](O)c2cccs2)CC1 ZINC000085467271 395700825 /nfs/dbraw/zinc/70/08/25/395700825.db2.gz PIOLGYBNWKRCCE-GFCCVEGCSA-N 1 2 316.448 0.891 50 0 DCAALO CNC(=O)NC(=O)C[N@H+](C)Cc1ccc(Br)o1 ZINC000030214160 395701797 /nfs/dbraw/zinc/70/17/97/395701797.db2.gz FCDMUPWILSPQFO-UHFFFAOYSA-N 1 2 304.144 0.930 50 0 DCAALO CNC(=O)NC(=O)C[N@@H+](C)Cc1ccc(Br)o1 ZINC000030214160 395701798 /nfs/dbraw/zinc/70/17/98/395701798.db2.gz FCDMUPWILSPQFO-UHFFFAOYSA-N 1 2 304.144 0.930 50 0 DCAALO Cn1cnc(S(=O)(=O)NCCC[NH+]2CCOCC2)c1Cl ZINC000033891986 395717777 /nfs/dbraw/zinc/71/77/77/395717777.db2.gz KVYXJODMARQBIL-UHFFFAOYSA-N 1 2 322.818 0.074 50 0 DCAALO CN1C[C@H](C(=O)N2CC[NH+](Cc3ccccc3F)CC2)CC1=O ZINC000028427634 395696115 /nfs/dbraw/zinc/69/61/15/395696115.db2.gz CEEMOTOOIXPUNA-CQSZACIVSA-N 1 2 319.380 0.948 50 0 DCAALO CCN(C[C@@H]1CN(Cc2[nH+]ccn2C)CCO1)c1cccnn1 ZINC000084774689 395699214 /nfs/dbraw/zinc/69/92/14/395699214.db2.gz NSWPNBJYGSNQHY-AWEZNQCLSA-N 1 2 316.409 0.937 50 0 DCAALO O=C(C1=NNC(=O)CC1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000037495345 395727989 /nfs/dbraw/zinc/72/79/89/395727989.db2.gz QUQFISOBHDCAAJ-UHFFFAOYSA-N 1 2 306.391 0.658 50 0 DCAALO O=C([C@@H]1CCCN(c2cccc[nH+]2)C1)N1CCS(=O)(=O)CC1 ZINC000096151668 395746209 /nfs/dbraw/zinc/74/62/09/395746209.db2.gz XBSVKTYJNDKRBI-CYBMUJFWSA-N 1 2 323.418 0.555 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)N1CCN(c2cnccn2)CC1 ZINC000042895629 395750354 /nfs/dbraw/zinc/75/03/54/395750354.db2.gz VXKLFZPAEKSQRA-UHFFFAOYSA-N 1 2 315.381 0.595 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@@H](C)n2cncn2)CC1 ZINC000047091732 395787427 /nfs/dbraw/zinc/78/74/27/395787427.db2.gz FDCCMBAJGAGBOB-GFCCVEGCSA-N 1 2 318.381 0.788 50 0 DCAALO O=C(Cc1c[nH]c[nH+]1)N[C@@H]1COCC[C@H]1Oc1ccccn1 ZINC000223320567 395855249 /nfs/dbraw/zinc/85/52/49/395855249.db2.gz YSMXXVAZBOBKRD-CHWSQXEVSA-N 1 2 302.334 0.700 50 0 DCAALO O=C(Cc1c[nH+]c[nH]1)N[C@@H]1COCC[C@H]1Oc1ccccn1 ZINC000223320567 395855251 /nfs/dbraw/zinc/85/52/51/395855251.db2.gz YSMXXVAZBOBKRD-CHWSQXEVSA-N 1 2 302.334 0.700 50 0 DCAALO Cc1[nH]nc(CCC(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)c1C ZINC000223702292 395856653 /nfs/dbraw/zinc/85/66/53/395856653.db2.gz JWEDQPXMMDBQKP-MSQAHXEGSA-N 1 2 306.410 0.793 50 0 DCAALO Cn1cccc1C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000223825239 395856837 /nfs/dbraw/zinc/85/68/37/395856837.db2.gz IERKTSQGPKZOCD-UHFFFAOYSA-N 1 2 314.393 0.367 50 0 DCAALO CCOC(=O)C1=C(C[N@@H+]2CCO[C@H]3CCCC[C@@H]32)NC(=O)NC1 ZINC000051995799 395857771 /nfs/dbraw/zinc/85/77/71/395857771.db2.gz RQCOXIPSWQQPAV-KBPBESRZSA-N 1 2 323.393 0.760 50 0 DCAALO CCOC(=O)C1=C(C[N@H+]2CCO[C@H]3CCCC[C@@H]32)NC(=O)NC1 ZINC000051995799 395857775 /nfs/dbraw/zinc/85/77/75/395857775.db2.gz RQCOXIPSWQQPAV-KBPBESRZSA-N 1 2 323.393 0.760 50 0 DCAALO NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[N@@H+]1CC(=O)NCC(F)(F)F ZINC000229316602 395873852 /nfs/dbraw/zinc/87/38/52/395873852.db2.gz OUNLBXISZQNYNT-UTLUCORTSA-N 1 2 307.316 0.783 50 0 DCAALO NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[N@H+]1CC(=O)NCC(F)(F)F ZINC000229316602 395873855 /nfs/dbraw/zinc/87/38/55/395873855.db2.gz OUNLBXISZQNYNT-UTLUCORTSA-N 1 2 307.316 0.783 50 0 DCAALO CN(C)c1[nH+]cccc1O[C@H]1CCN(S(=O)(=O)N(C)C)C1 ZINC000252509080 396022231 /nfs/dbraw/zinc/02/22/31/396022231.db2.gz YCCOAFVIDOUDKW-NSHDSACASA-N 1 2 314.411 0.407 50 0 DCAALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H](NC(=O)c2ccnnc2)C1 ZINC000252539884 396023000 /nfs/dbraw/zinc/02/30/00/396023000.db2.gz OPZKDPSPNXASQH-TXEJJXNPSA-N 1 2 315.381 0.343 50 0 DCAALO C[C@@H]1C[N@H+](CCOCC(F)F)[C@H](C)CN1S(C)(=O)=O ZINC000252551766 396023331 /nfs/dbraw/zinc/02/33/31/396023331.db2.gz UGSFSHPVKNYFKE-NXEZZACHSA-N 1 2 300.371 0.622 50 0 DCAALO C[C@@H]1C[N@@H+](CCOCC(F)F)[C@H](C)CN1S(C)(=O)=O ZINC000252551766 396023333 /nfs/dbraw/zinc/02/33/33/396023333.db2.gz UGSFSHPVKNYFKE-NXEZZACHSA-N 1 2 300.371 0.622 50 0 DCAALO C[C@]12CCC(=O)N1[C@H](C(=O)N[C@H]1CCc3[nH+]ccn3C1)CS2 ZINC000253370571 396026172 /nfs/dbraw/zinc/02/61/72/396026172.db2.gz SOGIEMALIOTPKM-PGUXBMHVSA-N 1 2 320.418 0.768 50 0 DCAALO CNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2[nH]cc[nH+]2)o1 ZINC000253422965 396027942 /nfs/dbraw/zinc/02/79/42/396027942.db2.gz MKGPEGSCCUGDNR-VIFPVBQESA-N 1 2 324.362 0.888 50 0 DCAALO Cc1csc(S(=O)(=O)N[C@H]2C[C@H]3CN(C)CC[N@@H+]3C2)c1 ZINC000067816893 396034788 /nfs/dbraw/zinc/03/47/88/396034788.db2.gz FMCQTDMYWDUQGQ-RYUDHWBXSA-N 1 2 315.464 0.723 50 0 DCAALO Cc1csc(S(=O)(=O)N[C@H]2C[C@H]3CN(C)CC[N@H+]3C2)c1 ZINC000067816893 396034790 /nfs/dbraw/zinc/03/47/90/396034790.db2.gz FMCQTDMYWDUQGQ-RYUDHWBXSA-N 1 2 315.464 0.723 50 0 DCAALO CCc1[nH+]c(C)ccc1OCC(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000067982599 396041395 /nfs/dbraw/zinc/04/13/95/396041395.db2.gz STEUDUSLIWDGCJ-NSHDSACASA-N 1 2 310.375 0.758 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000069739198 396088189 /nfs/dbraw/zinc/08/81/89/396088189.db2.gz OHAIWPFEVTZRPN-UWVGGRQHSA-N 1 2 318.299 0.799 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)c(F)c1 ZINC000069814092 396090996 /nfs/dbraw/zinc/09/09/96/396090996.db2.gz HIGJVYURWLLGRM-SWLSCSKDSA-N 1 2 324.331 0.991 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)c(F)c1 ZINC000069814092 396090998 /nfs/dbraw/zinc/09/09/98/396090998.db2.gz HIGJVYURWLLGRM-SWLSCSKDSA-N 1 2 324.331 0.991 50 0 DCAALO COCC[N@@H+]1CCN(CCS(=O)(=O)C(F)(F)F)C[C@@H]1C ZINC000069844737 396091999 /nfs/dbraw/zinc/09/19/99/396091999.db2.gz DLMFDZGRTAZNPL-JTQLQIEISA-N 1 2 318.361 0.574 50 0 DCAALO COCC[N@H+]1CCN(CCS(=O)(=O)C(F)(F)F)C[C@@H]1C ZINC000069844737 396092002 /nfs/dbraw/zinc/09/20/02/396092002.db2.gz DLMFDZGRTAZNPL-JTQLQIEISA-N 1 2 318.361 0.574 50 0 DCAALO Cc1cnn(C[C@H]2CCCN2C(=O)[C@@H](C)[NH+]2CCOCC2)c1 ZINC000071869969 396119469 /nfs/dbraw/zinc/11/94/69/396119469.db2.gz OAUYRAHDQHKPNP-HUUCEWRRSA-N 1 2 306.410 0.903 50 0 DCAALO Cn1c[nH+]c2c1CCN(CC(=O)NCCOc1ccccc1)C2 ZINC000071878980 396122627 /nfs/dbraw/zinc/12/26/27/396122627.db2.gz AYCIGQKWBPRGPF-UHFFFAOYSA-N 1 2 314.389 0.973 50 0 DCAALO C[C@@H](C(=O)N1CCOCC1)[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C)CC1 ZINC000071893170 396123287 /nfs/dbraw/zinc/12/32/87/396123287.db2.gz XKPOWSITRBQZQU-HZSPNIEDSA-N 1 2 309.410 0.034 50 0 DCAALO Cc1cccn2c(CC(=O)N3CCOC[C@@H](CO)C3)c[nH+]c12 ZINC000077471459 396224315 /nfs/dbraw/zinc/22/43/15/396224315.db2.gz GGWGCWZZDMDKOE-CYBMUJFWSA-N 1 2 303.362 0.653 50 0 DCAALO CCn1ccnc1C[N@@H+]1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000083843617 396317168 /nfs/dbraw/zinc/31/71/68/396317168.db2.gz WYRPDWWNULZJNK-HNNXBMFYSA-N 1 2 305.382 0.808 50 0 DCAALO CCn1ccnc1C[N@H+]1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000083843617 396317171 /nfs/dbraw/zinc/31/71/71/396317171.db2.gz WYRPDWWNULZJNK-HNNXBMFYSA-N 1 2 305.382 0.808 50 0 DCAALO CCn1cc[nH+]c1CN1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000083843617 396317174 /nfs/dbraw/zinc/31/71/74/396317174.db2.gz WYRPDWWNULZJNK-HNNXBMFYSA-N 1 2 305.382 0.808 50 0 DCAALO CN(CC[NH+]1CCOCC1)C(=O)Cn1nc2ccccc2n1 ZINC000584894389 396634948 /nfs/dbraw/zinc/63/49/48/396634948.db2.gz KIQAVKUFYNZLNS-UHFFFAOYSA-N 1 2 303.366 0.222 50 0 DCAALO C[NH+]1CCN([C@H]2CCN(C(=O)c3c(O)cccc3F)C2)CC1 ZINC000584898154 396635717 /nfs/dbraw/zinc/63/57/17/396635717.db2.gz HVMYZUBPTQEDAI-LBPRGKRZSA-N 1 2 307.369 0.993 50 0 DCAALO C[NH+]1CCN(C[C@@H]2CCCN(c3ccc(C(N)=O)cn3)C2)CC1 ZINC000363405048 397170700 /nfs/dbraw/zinc/17/07/00/397170700.db2.gz CAXIKOACKDBQTN-AWEZNQCLSA-N 1 2 317.437 0.644 50 0 DCAALO CC[N@@H+]1CCc2c3c(N)n[nH]c3nc(N3CCOCC3)c2C1 ZINC000020840642 415155650 /nfs/dbraw/zinc/15/56/50/415155650.db2.gz BQJYZZAVIGZGLL-UHFFFAOYSA-N 1 2 302.382 0.755 50 0 DCAALO CC[N@H+]1CCc2c3c(N)n[nH]c3nc(N3CCOCC3)c2C1 ZINC000020840642 415155657 /nfs/dbraw/zinc/15/56/57/415155657.db2.gz BQJYZZAVIGZGLL-UHFFFAOYSA-N 1 2 302.382 0.755 50 0 DCAALO C[C@@H]1COCC[N@@H+]1CCOc1ccc(S(N)(=O)=O)cc1 ZINC000026451990 415167739 /nfs/dbraw/zinc/16/77/39/415167739.db2.gz VKVFCAVKEWQDSB-LLVKDONJSA-N 1 2 300.380 0.434 50 0 DCAALO C[C@@H]1COCC[N@H+]1CCOc1ccc(S(N)(=O)=O)cc1 ZINC000026451990 415167749 /nfs/dbraw/zinc/16/77/49/415167749.db2.gz VKVFCAVKEWQDSB-LLVKDONJSA-N 1 2 300.380 0.434 50 0 DCAALO CNC(=O)C[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000026976147 415169140 /nfs/dbraw/zinc/16/91/40/415169140.db2.gz ASPHHJAGCJZUAY-UHFFFAOYSA-N 1 2 311.407 0.175 50 0 DCAALO CC(C)C[N@@H+]1CCO[C@@H](CNS(=O)(=O)c2cnn(C)c2)C1 ZINC000044937339 415235463 /nfs/dbraw/zinc/23/54/63/415235463.db2.gz OWUNYFIDHUZTRX-LBPRGKRZSA-N 1 2 316.427 0.055 50 0 DCAALO CC(C)C[N@H+]1CCO[C@@H](CNS(=O)(=O)c2cnn(C)c2)C1 ZINC000044937339 415235467 /nfs/dbraw/zinc/23/54/67/415235467.db2.gz OWUNYFIDHUZTRX-LBPRGKRZSA-N 1 2 316.427 0.055 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)NCc1cccnc1N(C)C ZINC000044954700 415237855 /nfs/dbraw/zinc/23/78/55/415237855.db2.gz NXMVRRHHTCMSMS-ZDUSSCGKSA-N 1 2 321.425 0.668 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)Nc1cn[nH]c1 ZINC000045376021 415247273 /nfs/dbraw/zinc/24/72/73/415247273.db2.gz BUDBISJQASKUPM-UHFFFAOYSA-N 1 2 302.338 0.963 50 0 DCAALO C[C@@H]1C[NH+](CCNC(=O)NCCNc2ccccn2)C[C@@H](C)O1 ZINC000047500804 415270073 /nfs/dbraw/zinc/27/00/73/415270073.db2.gz ZSHFACDTXRQOKJ-ZIAGYGMSSA-N 1 2 321.425 0.902 50 0 DCAALO C[NH+](C)[C@@H](CNS(=O)(=O)N1CCOCC1)c1ccco1 ZINC000044896166 415231380 /nfs/dbraw/zinc/23/13/80/415231380.db2.gz UCVIHAICZIWVIH-NSHDSACASA-N 1 2 303.384 0.049 50 0 DCAALO CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000048303852 415292336 /nfs/dbraw/zinc/29/23/36/415292336.db2.gz SBWZJLGMKQGFEW-GFCCVEGCSA-N 1 2 314.411 0.204 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)NC(=O)CO2 ZINC000060781203 415347549 /nfs/dbraw/zinc/34/75/49/415347549.db2.gz OKTVBDMKDGKTCG-UHFFFAOYSA-N 1 2 305.334 0.729 50 0 DCAALO C[NH+]1CCN(CC2(CNC(=O)c3c(O)cccc3O)CC2)CC1 ZINC000067787859 415385221 /nfs/dbraw/zinc/38/52/21/415385221.db2.gz OXAHRJCQVFGPRP-UHFFFAOYSA-N 1 2 319.405 0.855 50 0 DCAALO CN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)C[N@H+](C)Cc1ccncc1 ZINC000067886198 415390308 /nfs/dbraw/zinc/39/03/08/415390308.db2.gz LYRHDSTYIMEYLR-CABCVRRESA-N 1 2 316.405 0.735 50 0 DCAALO CN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)C[N@@H+](C)Cc1ccncc1 ZINC000067886198 415390312 /nfs/dbraw/zinc/39/03/12/415390312.db2.gz LYRHDSTYIMEYLR-CABCVRRESA-N 1 2 316.405 0.735 50 0 DCAALO CN1CCN(C2CC[NH+](CC(=O)NCC(F)(F)F)CC2)C1=O ZINC000075131415 415436689 /nfs/dbraw/zinc/43/66/89/415436689.db2.gz RLJQXOMFUNMZGS-UHFFFAOYSA-N 1 2 322.331 0.497 50 0 DCAALO O=C(c1ccn(-c2ccc(F)cc2)n1)N1CC[NH+](CCO)CC1 ZINC000075572399 415445764 /nfs/dbraw/zinc/44/57/64/415445764.db2.gz LGUGBOHBXYRQIJ-UHFFFAOYSA-N 1 2 318.352 0.762 50 0 DCAALO Cc1nc2ccc(C(=O)N3CC[NH+](CCO)CC3)cc2nc1C ZINC000075572129 415446083 /nfs/dbraw/zinc/44/60/83/415446083.db2.gz ZBSOJZIBFHWJDN-UHFFFAOYSA-N 1 2 314.389 0.997 50 0 DCAALO CN(C)C(=O)c1cccc(S(=O)(=O)NCc2[nH+]ccn2C)c1 ZINC000095354800 415554967 /nfs/dbraw/zinc/55/49/67/415554967.db2.gz DOJJJXJNOKQCDJ-UHFFFAOYSA-N 1 2 322.390 0.600 50 0 DCAALO CN(CC(=O)N1CC[NH+](C2CC2)CC1)c1ncnc2[nH]cnc21 ZINC000095956204 415562222 /nfs/dbraw/zinc/56/22/22/415562222.db2.gz YLCWDXXIZMFUGI-UHFFFAOYSA-N 1 2 315.381 0.096 50 0 DCAALO Cc1nn(C)c(Cl)c1C[N@@H+]1CCC[C@@H]1CS(N)(=O)=O ZINC000095972557 415567067 /nfs/dbraw/zinc/56/70/67/415567067.db2.gz ZCBFBICFSMPUAK-SECBINFHSA-N 1 2 306.819 0.635 50 0 DCAALO Cc1nn(C)c(Cl)c1C[N@H+]1CCC[C@@H]1CS(N)(=O)=O ZINC000095972557 415567075 /nfs/dbraw/zinc/56/70/75/415567075.db2.gz ZCBFBICFSMPUAK-SECBINFHSA-N 1 2 306.819 0.635 50 0 DCAALO CCn1c(=O)cc(N2CC[C@H](CNc3cccc[nH+]3)C2)[nH]c1=O ZINC000095997110 415567202 /nfs/dbraw/zinc/56/72/02/415567202.db2.gz LPVXEEPHLGHKFN-GFCCVEGCSA-N 1 2 315.377 0.890 50 0 DCAALO NS(=O)(=O)N1CCc2c([nH+]cn2CCc2ccccc2)C1 ZINC000096004465 415567719 /nfs/dbraw/zinc/56/77/19/415567719.db2.gz XLMMNRSWYLNJDK-UHFFFAOYSA-N 1 2 306.391 0.687 50 0 DCAALO NC(=O)c1ccc(N2CC[NH+](C[C@@H](O)C(F)(F)F)CC2)cc1 ZINC000097141612 415584869 /nfs/dbraw/zinc/58/48/69/415584869.db2.gz RZNGIUQCHSUYLW-GFCCVEGCSA-N 1 2 317.311 0.831 50 0 DCAALO CO[C@]12CC[N@H+](CCn3cc[nH+]c3)[C@H]1C[C@H](OCC(=O)[O-])CC2 ZINC000299775967 416067929 /nfs/dbraw/zinc/06/79/29/416067929.db2.gz LXVPJLXFCYSRSY-IJEWVQPXSA-N 1 2 323.393 0.996 50 0 DCAALO CO[C@]12CC[N@@H+](CCn3cc[nH+]c3)[C@H]1C[C@H](OCC(=O)[O-])CC2 ZINC000299775967 416067939 /nfs/dbraw/zinc/06/79/39/416067939.db2.gz LXVPJLXFCYSRSY-IJEWVQPXSA-N 1 2 323.393 0.996 50 0 DCAALO Cc1cnc(N2CC[NH+]([C@@H](C)C(=O)N3CCCC3)CC2)nc1 ZINC000301818955 416093222 /nfs/dbraw/zinc/09/32/22/416093222.db2.gz AIRQASZAWMLBQM-AWEZNQCLSA-N 1 2 303.410 0.918 50 0 DCAALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@H](NC(=O)[C@H]2CCCO2)C1 ZINC000243902115 416330414 /nfs/dbraw/zinc/33/04/14/416330414.db2.gz BGEWHTGYRYLTSS-IJLUTSLNSA-N 1 2 307.398 0.418 50 0 DCAALO CN(C)C1=NC2(CC[NH+](Cc3cc(C4CC4)on3)CC2)C(=O)N1 ZINC000244788061 416331187 /nfs/dbraw/zinc/33/11/87/416331187.db2.gz QINCIBOZSPSHNJ-UHFFFAOYSA-N 1 2 317.393 0.934 50 0 DCAALO CC(C)C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000373740098 416966231 /nfs/dbraw/zinc/96/62/31/416966231.db2.gz DQPXDFGXUPUONT-QWHCGFSZSA-N 1 2 304.394 0.819 50 0 DCAALO C[C@H]1CN(C(=O)[C@H]2CCC[N@@H+]2C2CC2)CCS(=O)(=O)C1 ZINC000330224159 300176647 /nfs/dbraw/zinc/17/66/47/300176647.db2.gz NNGIBPFYYWNXSQ-WCQYABFASA-N 1 2 300.424 0.506 50 0 DCAALO C[C@H]1CN(C(=O)[C@H]2CCC[N@H+]2C2CC2)CCS(=O)(=O)C1 ZINC000330224159 300176649 /nfs/dbraw/zinc/17/66/49/300176649.db2.gz NNGIBPFYYWNXSQ-WCQYABFASA-N 1 2 300.424 0.506 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)NCc2cc(C3CC3)on2)CC1 ZINC000534634144 334308766 /nfs/dbraw/zinc/30/87/66/334308766.db2.gz MVOPSBZCZWBJBT-UHFFFAOYSA-N 1 2 300.384 0.134 50 0 DCAALO Cc1nn(C)c(C)c1S(=O)(=O)NCC1(Cn2cc[nH+]c2)CC1 ZINC000534640809 334311039 /nfs/dbraw/zinc/31/10/39/334311039.db2.gz LYHPAZUBIFKNAW-UHFFFAOYSA-N 1 2 323.422 0.992 50 0 DCAALO COCC1(CNS(=O)(=O)N2CC[NH+](C)CC2)CCCC1 ZINC000534666207 334318934 /nfs/dbraw/zinc/31/89/34/334318934.db2.gz DHJWZIHSGZYGTB-UHFFFAOYSA-N 1 2 305.444 0.275 50 0 DCAALO COc1cc(C[NH+]2CC(N3CCOCC3)C2)cc2c1OCO2 ZINC000215948230 545938733 /nfs/dbraw/zinc/93/87/33/545938733.db2.gz UWYZNOXFHWEAEN-UHFFFAOYSA-N 1 2 306.362 0.940 50 0 DCAALO Cc1cccc(N2CC[NH+](CC(=O)N3C[C@@H](O)[C@H](F)C3)CC2)c1 ZINC000952980343 685600954 /nfs/dbraw/zinc/60/09/54/685600954.db2.gz JOFUVNYKCUMVLK-HZPDHXFCSA-N 1 2 321.396 0.658 50 0 DCAALO COCCn1c[nH+]cc1CNc1nccc(-c2ncnn2C)n1 ZINC000023581760 685052763 /nfs/dbraw/zinc/05/27/63/685052763.db2.gz CHOBBTXMFIDILS-UHFFFAOYSA-N 1 2 314.353 0.727 50 0 DCAALO OC[C@@]1(O)CCOC2(CC[NH+](Cc3nc(C4CC4)no3)CC2)C1 ZINC001704324646 1179972386 /nfs/dbraw/zinc/97/23/86/1179972386.db2.gz BVAXPBCUXQBDKO-OAHLLOKOSA-N 1 2 323.393 0.815 50 0 DCAALO Cc1nnc(CNC(=O)[C@@H](c2cccnc2)[NH+]2CCCC2)[nH]1 ZINC000827654456 758872802 /nfs/dbraw/zinc/87/28/02/758872802.db2.gz NREDLFWYNRIXEE-CQSZACIVSA-N 1 2 300.366 0.961 50 0 DCAALO Cc1cn2c(ncc(C(=O)NCCc3c[nH+]c[nH]3)c2=O)s1 ZINC000095476202 185373306 /nfs/dbraw/zinc/37/33/06/185373306.db2.gz HJJLBECDHBDLFM-UHFFFAOYSA-N 1 2 303.347 0.760 50 0 DCAALO O=C(CNCC(F)(F)F)N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000078933375 185130441 /nfs/dbraw/zinc/13/04/41/185130441.db2.gz FTEFHGFPQRDFNZ-LLVKDONJSA-N 1 2 309.332 0.462 50 0 DCAALO CO[C@@H]1C[C@@H]2C(=O)N([C@H]3CCN(c4cccc[nH+]4)C3)C(=O)N2C1 ZINC000328588531 231231867 /nfs/dbraw/zinc/23/18/67/231231867.db2.gz RZWOFHOICYXAAX-YNEHKIRRSA-N 1 2 316.361 0.712 50 0 DCAALO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1coc2ccccc21 ZINC000095442339 185366829 /nfs/dbraw/zinc/36/68/29/185366829.db2.gz ULCFJEACZODAJO-GFCCVEGCSA-N 1 2 304.346 0.856 50 0 DCAALO CC[N@H+](CC(=O)NCc1ccc(F)cc1)[C@@H]1CCN(C)C1=O ZINC000097031835 185399079 /nfs/dbraw/zinc/39/90/79/185399079.db2.gz YWPQIWNYIUQJPJ-CQSZACIVSA-N 1 2 307.369 0.995 50 0 DCAALO CC[N@@H+](CC(=O)NCc1ccc(F)cc1)[C@@H]1CCN(C)C1=O ZINC000097031835 185399080 /nfs/dbraw/zinc/39/90/80/185399080.db2.gz YWPQIWNYIUQJPJ-CQSZACIVSA-N 1 2 307.369 0.995 50 0 DCAALO O=C(NCc1ccc(-c2ccccn2)s1)[C@H]1C[NH2+]CC(=O)N1 ZINC000071764815 191028002 /nfs/dbraw/zinc/02/80/02/191028002.db2.gz KEDIDNYYAKXGRY-GFCCVEGCSA-N 1 2 316.386 0.514 50 0 DCAALO COCCc1noc(C[N@@H+]2CCC[C@@]3(CN(C)C(=O)O3)C2)n1 ZINC000072134522 191045789 /nfs/dbraw/zinc/04/57/89/191045789.db2.gz VQHSIJSNYXKZGP-CQSZACIVSA-N 1 2 310.354 0.675 50 0 DCAALO COCCc1noc(C[N@H+]2CCC[C@@]3(CN(C)C(=O)O3)C2)n1 ZINC000072134522 191045791 /nfs/dbraw/zinc/04/57/91/191045791.db2.gz VQHSIJSNYXKZGP-CQSZACIVSA-N 1 2 310.354 0.675 50 0 DCAALO CCNC(=O)C[NH+]1CCN(Cc2nc3ccccc3[nH]2)CC1 ZINC000072167832 191066922 /nfs/dbraw/zinc/06/69/22/191066922.db2.gz RLCABSZCDWKTLC-UHFFFAOYSA-N 1 2 301.394 0.817 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1ccc(N(C)C)nn1)C2 ZINC000072242391 191086044 /nfs/dbraw/zinc/08/60/44/191086044.db2.gz MJHMDAPIZIECLW-NSHDSACASA-N 1 2 300.366 0.792 50 0 DCAALO Cc1csc2nc(CNC(=O)[C@H]3NCCc4[nH]c[nH+]c43)cn12 ZINC000072426347 191160573 /nfs/dbraw/zinc/16/05/73/191160573.db2.gz GBHXRLOVEJTPHH-LBPRGKRZSA-N 1 2 316.390 0.931 50 0 DCAALO Cc1csc2nc(CNC(=O)[C@H]3[NH2+]CCc4[nH]cnc43)cn12 ZINC000072426347 191160576 /nfs/dbraw/zinc/16/05/76/191160576.db2.gz GBHXRLOVEJTPHH-LBPRGKRZSA-N 1 2 316.390 0.931 50 0 DCAALO COC(=O)c1n[nH]cc1C[N@@H+]1CCC[C@@]2(CN(C)C(=O)O2)C1 ZINC000072457019 191173267 /nfs/dbraw/zinc/17/32/67/191173267.db2.gz SVGGUWZLZXRDKP-CQSZACIVSA-N 1 2 308.338 0.613 50 0 DCAALO COC(=O)c1n[nH]cc1C[N@H+]1CCC[C@@]2(CN(C)C(=O)O2)C1 ZINC000072457019 191173270 /nfs/dbraw/zinc/17/32/70/191173270.db2.gz SVGGUWZLZXRDKP-CQSZACIVSA-N 1 2 308.338 0.613 50 0 DCAALO NC(=O)C[NH+]1CCN(c2nc3ccccc3cc2CO)CC1 ZINC000077907225 191794351 /nfs/dbraw/zinc/79/43/51/191794351.db2.gz OYSHFMQPRDIPKQ-UHFFFAOYSA-N 1 2 300.362 0.334 50 0 DCAALO O=C(N[C@@H]1CCN(c2ccccc2Cl)C1=O)[C@@H]1COCC[NH2+]1 ZINC000237906191 202385225 /nfs/dbraw/zinc/38/52/25/202385225.db2.gz MWJDTMOFEJSKCQ-NEPJUHHUSA-N 1 2 323.780 0.550 50 0 DCAALO O=C(N[C@@H]1CCN(c2ccccc2Cl)C1=O)[C@H]1COCC[NH2+]1 ZINC000237906290 202386448 /nfs/dbraw/zinc/38/64/48/202386448.db2.gz MWJDTMOFEJSKCQ-VXGBXAGGSA-N 1 2 323.780 0.550 50 0 DCAALO CCCc1nnc(N2CCCO[C@@H](C[NH+]3CCOCC3)C2)o1 ZINC000095361969 284123933 /nfs/dbraw/zinc/12/39/33/284123933.db2.gz APCKNSLQHUSDRU-ZDUSSCGKSA-N 1 2 310.398 0.950 50 0 DCAALO O=C(NCCc1n[nH]c(=O)[nH]1)C1CC[NH+](C2CCCCC2)CC1 ZINC000095367491 193433327 /nfs/dbraw/zinc/43/33/27/193433327.db2.gz WHJJMZSFHAQPKF-UHFFFAOYSA-N 1 2 321.425 0.801 50 0 DCAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1 ZINC000019936427 182167369 /nfs/dbraw/zinc/16/73/69/182167369.db2.gz VMLXOWQOIPRAMN-UHFFFAOYSA-N 1 2 311.363 0.447 50 0 DCAALO CC1(C)[C@@]2(C(=O)N3CC[NH+](CCO)CC3)CC[C@]1(C)C(=O)C2 ZINC000020113761 182188685 /nfs/dbraw/zinc/18/86/85/182188685.db2.gz KMUNOUDOGWERHL-SJORKVTESA-N 1 2 308.422 0.908 50 0 biogenic DCAALO O=C(NCC[NH+]1CCOCC1)Nc1cnc2ccccn2c1=O ZINC000020463308 182220908 /nfs/dbraw/zinc/22/09/08/182220908.db2.gz MJXXGHBGBUBAJU-UHFFFAOYSA-N 1 2 317.349 0.148 50 0 DCAALO C[C@H](c1ccc(F)c(F)c1)[N@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000024250891 182378097 /nfs/dbraw/zinc/37/80/97/182378097.db2.gz QLIWECDKDKYZDU-SNVBAGLBSA-N 1 2 311.332 0.916 50 0 DCAALO C[C@H](c1ccc(F)c(F)c1)[N@@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000024250891 182378098 /nfs/dbraw/zinc/37/80/98/182378098.db2.gz QLIWECDKDKYZDU-SNVBAGLBSA-N 1 2 311.332 0.916 50 0 DCAALO C[C@@H]1C[NH+](CCNS(=O)(=O)N2CCCCCC2)C[C@@H](C)O1 ZINC000041892523 183223658 /nfs/dbraw/zinc/22/36/58/183223658.db2.gz JERHQYPGHPSRQN-ZIAGYGMSSA-N 1 2 319.471 0.806 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)c1cnc2n(c1=O)CCS2 ZINC000042513218 183278838 /nfs/dbraw/zinc/27/88/38/183278838.db2.gz LRECDCRETRJSPR-SECBINFHSA-N 1 2 305.363 0.364 50 0 DCAALO C[C@H](CNS(=O)(=O)c1cnn(C)c1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000106074453 194183846 /nfs/dbraw/zinc/18/38/46/194183846.db2.gz VQYMSFNJGAHFNG-IJLUTSLNSA-N 1 2 316.427 0.196 50 0 DCAALO C[C@H](Cc1ccc(O)cc1)NC(=O)NCC[NH+]1CCOCC1 ZINC000055083742 183962598 /nfs/dbraw/zinc/96/25/98/183962598.db2.gz ZELMLWJGABSWEC-CYBMUJFWSA-N 1 2 307.394 0.955 50 0 DCAALO CCCCN(C)S(=O)(=O)NCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000058314748 184103973 /nfs/dbraw/zinc/10/39/73/184103973.db2.gz JCPBSDXWJACFMH-BETUJISGSA-N 1 2 307.460 0.662 50 0 DCAALO CCCCN(C)S(=O)(=O)NCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000058314748 184103975 /nfs/dbraw/zinc/10/39/75/184103975.db2.gz JCPBSDXWJACFMH-BETUJISGSA-N 1 2 307.460 0.662 50 0 DCAALO C[C@@H]1CCCN(S(=O)(=O)NCCC[NH+]2CCOCC2)C1 ZINC000058723601 184126876 /nfs/dbraw/zinc/12/68/76/184126876.db2.gz VGBYAOPGOZLOGH-CYBMUJFWSA-N 1 2 305.444 0.275 50 0 DCAALO CCc1c[nH+]c(C)nc1NC[C@H]1CN(S(C)(=O)=O)CCO1 ZINC000065430253 184343299 /nfs/dbraw/zinc/34/32/99/184343299.db2.gz IXLOPWQFNKDPFU-LBPRGKRZSA-N 1 2 314.411 0.420 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)NCc2ccccc2F)C[N@@H+]1C ZINC000065433563 184344200 /nfs/dbraw/zinc/34/42/00/184344200.db2.gz KHQPFIRYRPXCDR-YPMHNXCESA-N 1 2 309.341 0.871 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)NCc2ccccc2F)C[N@H+]1C ZINC000065433563 184344202 /nfs/dbraw/zinc/34/42/02/184344202.db2.gz KHQPFIRYRPXCDR-YPMHNXCESA-N 1 2 309.341 0.871 50 0 DCAALO C[C@H]1C[NH+](CCNC(=O)NCc2nnc3n2CCC3)C[C@H](C)O1 ZINC000065440785 184345624 /nfs/dbraw/zinc/34/56/24/184345624.db2.gz YOZDIRKLROSUCH-RYUDHWBXSA-N 1 2 322.413 0.133 50 0 DCAALO O=C(NCc1ccc(N2CCCC2)[nH+]c1)C1=NNC(=O)CC1 ZINC000065444234 184346116 /nfs/dbraw/zinc/34/61/16/184346116.db2.gz MXKVMTZMLDJXBU-UHFFFAOYSA-N 1 2 301.350 0.564 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N1CCC[C@@H](c2nncn2C)C1 ZINC000065449758 184346371 /nfs/dbraw/zinc/34/63/71/184346371.db2.gz BKPOEHPOAYNSKS-CHWSQXEVSA-N 1 2 317.397 0.989 50 0 DCAALO O=C(NCCn1cc[nH+]c1)N1CCN(Cc2ccncc2)CC1 ZINC000065451777 184346491 /nfs/dbraw/zinc/34/64/91/184346491.db2.gz LMDQQUHXGVTDLX-UHFFFAOYSA-N 1 2 314.393 0.806 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCC(=O)NC1CCCCCC1 ZINC000065406431 184338749 /nfs/dbraw/zinc/33/87/49/184338749.db2.gz UCRHKHZGSGNBTK-KGLIPLIRSA-N 1 2 312.410 0.824 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCC(=O)NC1CCCCCC1 ZINC000065406431 184338750 /nfs/dbraw/zinc/33/87/50/184338750.db2.gz UCRHKHZGSGNBTK-KGLIPLIRSA-N 1 2 312.410 0.824 50 0 DCAALO COCCN(Cc1cnn(C)c1)C(=O)NCc1[nH+]ccn1C ZINC000426530855 257247793 /nfs/dbraw/zinc/24/77/93/257247793.db2.gz OOTRQVYWGPHXMA-UHFFFAOYSA-N 1 2 306.370 0.512 50 0 DCAALO O=C(CN1C(=O)COc2ccccc21)NCCCn1cc[nH+]c1 ZINC000008229692 395684266 /nfs/dbraw/zinc/68/42/66/395684266.db2.gz KABJTDCZWHHHJY-UHFFFAOYSA-N 1 2 314.345 0.815 50 0 DCAALO CCn1nc(C)c(CN2CC[C@@H]([NH+]3CCOCC3)[C@H](O)C2)c1C ZINC000011954288 395686904 /nfs/dbraw/zinc/68/69/04/395686904.db2.gz RWFSWRYDRRPOCG-IAGOWNOFSA-N 1 2 322.453 0.787 50 0 DCAALO CC[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3ccccc3OC)CCN2C1=O ZINC000014748156 395689584 /nfs/dbraw/zinc/68/95/84/395689584.db2.gz JCWLOCJIBCYTPU-UONOGXRCSA-N 1 2 317.389 0.616 50 0 DCAALO CC[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3ccccc3OC)CCN2C1=O ZINC000014748156 395689585 /nfs/dbraw/zinc/68/95/85/395689585.db2.gz JCWLOCJIBCYTPU-UONOGXRCSA-N 1 2 317.389 0.616 50 0 DCAALO Cc1cc(C)nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)n1 ZINC000024054432 395692694 /nfs/dbraw/zinc/69/26/94/395692694.db2.gz KDJVZGCVRWNSEY-UHFFFAOYSA-N 1 2 319.409 0.074 50 0 DCAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1ccc(=O)[nH]n1 ZINC000025289598 395693350 /nfs/dbraw/zinc/69/33/50/395693350.db2.gz SDOMHJTUBADUMP-UHFFFAOYSA-N 1 2 315.333 0.344 50 0 DCAALO CC1=C(C(N)=O)[C@@H](c2cccnc2)N2NC(CCCO)=[NH+]C2=N1 ZINC000001795297 395681203 /nfs/dbraw/zinc/68/12/03/395681203.db2.gz VHMLZPCNAVUNNS-CYBMUJFWSA-N 1 2 314.349 0.243 50 0 DCAALO CC(=O)CCc1ccc(OC[C@H](O)C[N@@H+]2CCNC(=O)C2)cc1 ZINC000032774686 395713255 /nfs/dbraw/zinc/71/32/55/395713255.db2.gz HNVQYRYQUDDSOF-OAHLLOKOSA-N 1 2 320.389 0.380 50 0 DCAALO CC(=O)CCc1ccc(OC[C@H](O)C[N@H+]2CCNC(=O)C2)cc1 ZINC000032774686 395713256 /nfs/dbraw/zinc/71/32/56/395713256.db2.gz HNVQYRYQUDDSOF-OAHLLOKOSA-N 1 2 320.389 0.380 50 0 DCAALO COCC[N@H+](CC(=O)NCC(=O)OC)Cc1cccs1 ZINC000032836233 395714110 /nfs/dbraw/zinc/71/41/10/395714110.db2.gz LPCSCWLCBXPTRB-UHFFFAOYSA-N 1 2 300.380 0.486 50 0 DCAALO COCC[N@@H+](CC(=O)NCC(=O)OC)Cc1cccs1 ZINC000032836233 395714112 /nfs/dbraw/zinc/71/41/12/395714112.db2.gz LPCSCWLCBXPTRB-UHFFFAOYSA-N 1 2 300.380 0.486 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2ccc3nc(N)sc3c2)CC1 ZINC000034758500 395717990 /nfs/dbraw/zinc/71/79/90/395717990.db2.gz FPVYYUGSNRVLRF-UHFFFAOYSA-N 1 2 312.420 0.815 50 0 DCAALO CNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C ZINC000035358132 395720257 /nfs/dbraw/zinc/72/02/57/395720257.db2.gz TVAUDHQFZINXGJ-UHFFFAOYSA-N 1 2 311.407 0.291 50 0 DCAALO O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N1CCNC1=O ZINC000035325427 395720476 /nfs/dbraw/zinc/72/04/76/395720476.db2.gz HNUGMVMLKKSJOS-UHFFFAOYSA-N 1 2 306.341 0.500 50 0 DCAALO COc1cc(OC)cc([C@@H]([NH2+]CCC(N)=O)c2nccn2C)c1 ZINC000028692531 395696261 /nfs/dbraw/zinc/69/62/61/395696261.db2.gz FKUMPVJNYNIZPD-OAHLLOKOSA-N 1 2 318.377 0.992 50 0 DCAALO CNC(=O)C1CC[NH+]([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000029165999 395697090 /nfs/dbraw/zinc/69/70/90/395697090.db2.gz WKWZJYBDUCKTMX-VIFPVBQESA-N 1 2 307.402 0.039 50 0 DCAALO COc1nccnc1N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000096141464 395746305 /nfs/dbraw/zinc/74/63/05/395746305.db2.gz VLZPIZWCLVXJLQ-UHFFFAOYSA-N 1 2 319.409 0.620 50 0 DCAALO CN(C)c1nc(N2CCN(C(=O)c3ccn[nH]3)CC2)cc[nH+]1 ZINC000096416572 395753246 /nfs/dbraw/zinc/75/32/46/395753246.db2.gz OVHCLTVKVYYZEA-UHFFFAOYSA-N 1 2 301.354 0.228 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)NCc1nnc2n1CCC2 ZINC000048372604 395814119 /nfs/dbraw/zinc/81/41/19/395814119.db2.gz KLAOOYQSVZLGKV-UHFFFAOYSA-N 1 2 315.381 0.685 50 0 DCAALO Nc1cnn(CC(=O)NC[C@@H]2CCCN(c3cccc[nH+]3)C2)c1 ZINC000218933090 395843544 /nfs/dbraw/zinc/84/35/44/395843544.db2.gz QGTPDWOARGRGPQ-ZDUSSCGKSA-N 1 2 314.393 0.893 50 0 DCAALO O=C(Cc1ccc(-n2cnnn2)cc1)NCCCn1cc[nH+]c1 ZINC000047439885 395792373 /nfs/dbraw/zinc/79/23/73/395792373.db2.gz IPHDOMLODYOJER-UHFFFAOYSA-N 1 2 311.349 0.608 50 0 DCAALO Cc1cc(S(=O)(=O)NC[C@@H]2C[N@H+](C)CCO2)sc1C ZINC000271391302 395863231 /nfs/dbraw/zinc/86/32/31/395863231.db2.gz VRAKNNABDVKSHK-LLVKDONJSA-N 1 2 304.437 0.974 50 0 DCAALO Cc1cc(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCO2)sc1C ZINC000271391302 395863232 /nfs/dbraw/zinc/86/32/32/395863232.db2.gz VRAKNNABDVKSHK-LLVKDONJSA-N 1 2 304.437 0.974 50 0 DCAALO CCc1cc(=O)n(CC[NH+]2CCOCC2)c(N2CCCC2)n1 ZINC000065307495 395992317 /nfs/dbraw/zinc/99/23/17/395992317.db2.gz MPUGZNGWKYNFBX-UHFFFAOYSA-N 1 2 306.410 0.738 50 0 DCAALO CC(C)C(=O)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000067629846 396029818 /nfs/dbraw/zinc/02/98/18/396029818.db2.gz GUDZQKXEOQEQQF-UHFFFAOYSA-N 1 2 300.366 0.967 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C[C@H]1C(=O)[O-] ZINC000067726656 396032012 /nfs/dbraw/zinc/03/20/12/396032012.db2.gz QZDFUEOEUBRTCR-ZDUSSCGKSA-N 1 2 314.345 0.918 50 0 DCAALO C[N@H+]1CCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C[C@H]1C(=O)[O-] ZINC000067726656 396032016 /nfs/dbraw/zinc/03/20/16/396032016.db2.gz QZDFUEOEUBRTCR-ZDUSSCGKSA-N 1 2 314.345 0.918 50 0 DCAALO CCc1nc(CNC(=O)Cc2c[nH+]c3ccccn23)cc(=O)[nH]1 ZINC000067742009 396032459 /nfs/dbraw/zinc/03/24/59/396032459.db2.gz DFCNLFUPOWHMGJ-UHFFFAOYSA-N 1 2 311.345 0.839 50 0 DCAALO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1CC(=O)Nc1nncs1 ZINC000069739188 396088683 /nfs/dbraw/zinc/08/86/83/396088683.db2.gz FYYCPKCXPOCQLP-NWDGAFQWSA-N 1 2 323.422 0.952 50 0 DCAALO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@H+]1CC(=O)Nc1nncs1 ZINC000069739188 396088685 /nfs/dbraw/zinc/08/86/85/396088685.db2.gz FYYCPKCXPOCQLP-NWDGAFQWSA-N 1 2 323.422 0.952 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccccc2OC)CC1 ZINC000069739937 396088815 /nfs/dbraw/zinc/08/88/15/396088815.db2.gz JWPSKYUVWXRBII-CQSZACIVSA-N 1 2 322.405 0.850 50 0 DCAALO Cc1cccc(C(=O)N2CC[NH+]([C@H]3CCN(C)C3=O)CC2)c1 ZINC000169757031 396091295 /nfs/dbraw/zinc/09/12/95/396091295.db2.gz PQGBLDMATMXRAX-HNNXBMFYSA-N 1 2 301.390 0.984 50 0 DCAALO Cn1cc[nH+]c1CN1CCCN(C(=O)c2ccc[nH]c2=O)CC1 ZINC000071851875 396118625 /nfs/dbraw/zinc/11/86/25/396118625.db2.gz KKMCBYPAQXWLOD-UHFFFAOYSA-N 1 2 315.377 0.457 50 0 DCAALO Cn1ccnc1C[N@@H+]1CCCN(C(=O)c2ccc[nH]c2=O)CC1 ZINC000071851875 396118629 /nfs/dbraw/zinc/11/86/29/396118629.db2.gz KKMCBYPAQXWLOD-UHFFFAOYSA-N 1 2 315.377 0.457 50 0 DCAALO Cn1ccnc1C[N@H+]1CCCN(C(=O)c2ccc[nH]c2=O)CC1 ZINC000071851875 396118633 /nfs/dbraw/zinc/11/86/33/396118633.db2.gz KKMCBYPAQXWLOD-UHFFFAOYSA-N 1 2 315.377 0.457 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2cc(C)nn2CC)CC1 ZINC000072269683 396128879 /nfs/dbraw/zinc/12/88/79/396128879.db2.gz SICHNBFKCKBIPM-AWEZNQCLSA-N 1 2 324.425 0.367 50 0 DCAALO Cn1c[nH+]cc1CCC(=O)N[C@@H]1CCCN(c2ncccn2)C1 ZINC000279257997 396161682 /nfs/dbraw/zinc/16/16/82/396161682.db2.gz UQYXCGFYSKMMJH-CYBMUJFWSA-N 1 2 314.393 0.928 50 0 DCAALO Cc1cc(C)c(C(=O)NC[C@@H](C)[N@@H+]2CCOC[C@@H]2C)c(=O)[nH]1 ZINC000074369620 396165807 /nfs/dbraw/zinc/16/58/07/396165807.db2.gz NGTRXITWUXEWEF-OLZOCXBDSA-N 1 2 307.394 0.831 50 0 DCAALO Cc1cc(C)c(C(=O)NC[C@@H](C)[N@H+]2CCOC[C@@H]2C)c(=O)[nH]1 ZINC000074369620 396165810 /nfs/dbraw/zinc/16/58/10/396165810.db2.gz NGTRXITWUXEWEF-OLZOCXBDSA-N 1 2 307.394 0.831 50 0 DCAALO CC[C@H](CO)[NH+]1CCN(c2ccccc2S(C)(=O)=O)CC1 ZINC000078524591 396246774 /nfs/dbraw/zinc/24/67/74/396246774.db2.gz FLCDPWFLFUHKGV-CYBMUJFWSA-N 1 2 312.435 0.983 50 0 DCAALO Cc1nc(CN(C)[C@H]2CC[N@H+](Cc3nnnn3C3CC3)C2)no1 ZINC000078891261 396256038 /nfs/dbraw/zinc/25/60/38/396256038.db2.gz FJLWAEUPUXDTQA-LBPRGKRZSA-N 1 2 318.385 0.406 50 0 DCAALO Cc1nc(CN(C)[C@H]2CC[N@@H+](Cc3nnnn3C3CC3)C2)no1 ZINC000078891261 396256042 /nfs/dbraw/zinc/25/60/42/396256042.db2.gz FJLWAEUPUXDTQA-LBPRGKRZSA-N 1 2 318.385 0.406 50 0 DCAALO Cc1cn2c(nc(C[N@@H+]3CCOC[C@H](CO)C3)cc2=O)s1 ZINC000077339848 396219188 /nfs/dbraw/zinc/21/91/88/396219188.db2.gz ISFPMXTXCAWHSK-NSHDSACASA-N 1 2 309.391 0.505 50 0 DCAALO Cc1cn2c(nc(C[N@H+]3CCOC[C@H](CO)C3)cc2=O)s1 ZINC000077339848 396219190 /nfs/dbraw/zinc/21/91/90/396219190.db2.gz ISFPMXTXCAWHSK-NSHDSACASA-N 1 2 309.391 0.505 50 0 DCAALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1CCOC[C@H](O)C1 ZINC000077355582 396219607 /nfs/dbraw/zinc/21/96/07/396219607.db2.gz IEEAPWGLOOYCAE-CQSZACIVSA-N 1 2 306.362 0.101 50 0 DCAALO O=C(C[N@H+]1CCOc2ccccc2C1)N1CCOC[C@H](O)C1 ZINC000077355582 396219610 /nfs/dbraw/zinc/21/96/10/396219610.db2.gz IEEAPWGLOOYCAE-CQSZACIVSA-N 1 2 306.362 0.101 50 0 DCAALO C[NH+]1CCN(C[C@H]2CCCN(c3ccc(C(N)=O)cn3)C2)CC1 ZINC000363405049 397170715 /nfs/dbraw/zinc/17/07/15/397170715.db2.gz CAXIKOACKDBQTN-CQSZACIVSA-N 1 2 317.437 0.644 50 0 DCAALO CC[C@@H]1CN(S(=O)(=O)[C@H]2CCOC2)C[C@H]1[NH+]1CCOCC1 ZINC000330291779 159157465 /nfs/dbraw/zinc/15/74/65/159157465.db2.gz CYJMOMVIIGHYFL-HZSPNIEDSA-N 1 2 318.439 0.148 50 0 DCAALO CCN1CC[NH+](C[C@@H](O)COc2cccc(C(=O)OC)c2)CC1 ZINC000025561400 415160956 /nfs/dbraw/zinc/16/09/56/415160956.db2.gz JKNZPZWKDBUYTJ-OAHLLOKOSA-N 1 2 322.405 0.850 50 0 DCAALO Cc1csc(=O)n1CCC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000044912755 415233005 /nfs/dbraw/zinc/23/30/05/415233005.db2.gz UISCFSROFOHFKU-NSHDSACASA-N 1 2 313.423 0.445 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)NCc1cn2ccccc2n1 ZINC000044946660 415233913 /nfs/dbraw/zinc/23/39/13/415233913.db2.gz QWTNACFYCJOGNN-UHFFFAOYSA-N 1 2 303.366 0.466 50 0 DCAALO COc1ncccc1CNC(=O)NCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000044953749 415239108 /nfs/dbraw/zinc/23/91/08/415239108.db2.gz NVAQNIJYRYKKIX-BETUJISGSA-N 1 2 322.409 0.999 50 0 DCAALO COc1ncccc1CNC(=O)NCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000044953749 415239116 /nfs/dbraw/zinc/23/91/16/415239116.db2.gz NVAQNIJYRYKKIX-BETUJISGSA-N 1 2 322.409 0.999 50 0 DCAALO CC(=O)Nc1ccc(OCC[NH+]2CCN(CCO)CC2)cc1 ZINC000045068804 415243998 /nfs/dbraw/zinc/24/39/98/415243998.db2.gz URIFNBYHHWEOSM-UHFFFAOYSA-N 1 2 307.394 0.634 50 0 DCAALO C[C@H]1CNc2[nH+]cnc(N3CCN(S(C)(=O)=O)CC3)c2C1 ZINC000046087810 415255718 /nfs/dbraw/zinc/25/57/18/415255718.db2.gz RPAWNUYNRCJDOH-SNVBAGLBSA-N 1 2 311.411 0.162 50 0 DCAALO C[C@H]1CNc2nc[nH+]c(N3CCN(S(C)(=O)=O)CC3)c2C1 ZINC000046087810 415255724 /nfs/dbraw/zinc/25/57/24/415255724.db2.gz RPAWNUYNRCJDOH-SNVBAGLBSA-N 1 2 311.411 0.162 50 0 DCAALO C[N@@H+]1CCNC(=O)C12CCN(C(=O)c1ccncc1F)CC2 ZINC000067850969 415391431 /nfs/dbraw/zinc/39/14/31/415391431.db2.gz MXVYWKXKESIGDL-UHFFFAOYSA-N 1 2 306.341 0.257 50 0 DCAALO C[N@H+]1CCNC(=O)C12CCN(C(=O)c1ccncc1F)CC2 ZINC000067850969 415391438 /nfs/dbraw/zinc/39/14/38/415391438.db2.gz MXVYWKXKESIGDL-UHFFFAOYSA-N 1 2 306.341 0.257 50 0 DCAALO CCc1nc(CC(=O)N2CCC[N@H+](CC(N)=O)CC2)cs1 ZINC000071829252 415407464 /nfs/dbraw/zinc/40/74/64/415407464.db2.gz XSWRRPOHUARNQO-UHFFFAOYSA-N 1 2 310.423 0.268 50 0 DCAALO CCc1nc(CC(=O)N2CCC[N@@H+](CC(N)=O)CC2)cs1 ZINC000071829252 415407470 /nfs/dbraw/zinc/40/74/70/415407470.db2.gz XSWRRPOHUARNQO-UHFFFAOYSA-N 1 2 310.423 0.268 50 0 DCAALO CCO[C@H](C(=O)N1CCC[N@H+](CC(N)=O)CC1)c1ccccc1 ZINC000071829249 415408885 /nfs/dbraw/zinc/40/88/85/415408885.db2.gz RJPUXJQTWGGYIM-INIZCTEOSA-N 1 2 319.405 0.784 50 0 DCAALO CCO[C@H](C(=O)N1CCC[N@@H+](CC(N)=O)CC1)c1ccccc1 ZINC000071829249 415408891 /nfs/dbraw/zinc/40/88/91/415408891.db2.gz RJPUXJQTWGGYIM-INIZCTEOSA-N 1 2 319.405 0.784 50 0 DCAALO O=C(c1ccsc1)N1CC[NH+](CCN2CCOC2=O)CC1 ZINC000075119988 415438105 /nfs/dbraw/zinc/43/81/05/415438105.db2.gz IAZSCWATDCTROK-UHFFFAOYSA-N 1 2 309.391 0.958 50 0 DCAALO CN(C)C(=O)N1CCC[C@@H](c2nnc(Cn3cc[nH+]c3)n2C)C1 ZINC000095353395 415552593 /nfs/dbraw/zinc/55/25/93/415552593.db2.gz DCUUWWYJBZNDOI-GFCCVEGCSA-N 1 2 317.397 0.921 50 0 DCAALO C[N@@H+]1CCO[C@@H](CN(C(=O)[C@H]2CCOC2)c2nccs2)C1 ZINC000108086867 415676696 /nfs/dbraw/zinc/67/66/96/415676696.db2.gz LMTREDNPAVMVGJ-NWDGAFQWSA-N 1 2 311.407 0.843 50 0 DCAALO C[N@H+]1CCO[C@@H](CN(C(=O)[C@H]2CCOC2)c2nccs2)C1 ZINC000108086867 415676701 /nfs/dbraw/zinc/67/67/01/415676701.db2.gz LMTREDNPAVMVGJ-NWDGAFQWSA-N 1 2 311.407 0.843 50 0 DCAALO Cc1n[nH]nc1C(=O)N1CC[NH+](Cc2ncccc2C)CC1 ZINC000299787728 416069448 /nfs/dbraw/zinc/06/94/48/416069448.db2.gz XJIZGEBQVPMGEA-UHFFFAOYSA-N 1 2 300.366 0.775 50 0 DCAALO Cc1nnc(C[NH+]2CCC3(CC2)C(=O)N(C)C(=O)N3C)s1 ZINC000299786691 416069649 /nfs/dbraw/zinc/06/96/49/416069649.db2.gz OOWZPCSODHEIOG-UHFFFAOYSA-N 1 2 309.395 0.705 50 0 DCAALO Cc1nn(C)c2nc[nH+]c(N3CCC4(CC3)NC(C)=NC4=O)c12 ZINC000072423386 279209935 /nfs/dbraw/zinc/20/99/35/279209935.db2.gz KGQOADOAIBHKHP-UHFFFAOYSA-N 1 2 313.365 0.559 50 0 DCAALO CC(C)N1C[C@H](NC(=O)N[C@@H](C)C[NH+]2CCOCC2)CC1=O ZINC000072293234 279554819 /nfs/dbraw/zinc/55/48/19/279554819.db2.gz NDYVYDAWJIEPBS-QWHCGFSZSA-N 1 2 312.414 0.016 50 0 DCAALO CC1(C)C[C@@H]1C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1 ZINC000095972996 281327055 /nfs/dbraw/zinc/32/70/55/281327055.db2.gz GQHBUUUWDXBCOG-WOPDTQHZSA-N 1 2 300.424 0.410 50 0 DCAALO C[C@H]1CN(C)c2ccccc2N(C(=O)CN2CC[NH2+]CC2=O)C1 ZINC000237600147 300228469 /nfs/dbraw/zinc/22/84/69/300228469.db2.gz IHFKEOIHMWOPAX-ZDUSSCGKSA-N 1 2 316.405 0.537 50 0 DCAALO Cc1ccc2[nH]c(CNS(=O)(=O)N3CC[NH+](C)CC3)nc2c1 ZINC000670437001 547089585 /nfs/dbraw/zinc/08/95/85/547089585.db2.gz VSTUWXPQLYFWCV-UHFFFAOYSA-N 1 2 323.422 0.453 50 0 DCAALO Cc1ccc2nc(CNS(=O)(=O)N3CC[NH+](C)CC3)[nH]c2c1 ZINC000670437001 547089587 /nfs/dbraw/zinc/08/95/87/547089587.db2.gz VSTUWXPQLYFWCV-UHFFFAOYSA-N 1 2 323.422 0.453 50 0 DCAALO CC[N@H+](CC(=O)N([C@H](C)CS(C)(=O)=O)C1CC1)C1CC1 ZINC000089960951 185272138 /nfs/dbraw/zinc/27/21/38/185272138.db2.gz MHQLDZDLAQERCV-LLVKDONJSA-N 1 2 302.440 0.895 50 0 DCAALO CC[N@@H+](CC(=O)N([C@H](C)CS(C)(=O)=O)C1CC1)C1CC1 ZINC000089960951 185272139 /nfs/dbraw/zinc/27/21/39/185272139.db2.gz MHQLDZDLAQERCV-LLVKDONJSA-N 1 2 302.440 0.895 50 0 DCAALO C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000071829396 191031725 /nfs/dbraw/zinc/03/17/25/191031725.db2.gz GWDLZEVNXGJMSC-GFCCVEGCSA-N 1 2 323.368 0.613 50 0 DCAALO C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000071829396 191031728 /nfs/dbraw/zinc/03/17/28/191031728.db2.gz GWDLZEVNXGJMSC-GFCCVEGCSA-N 1 2 323.368 0.613 50 0 DCAALO CN1C[C@@]2(CC[N@H+](CC(=O)NCc3ccccn3)C2)OC1=O ZINC000072163420 191063161 /nfs/dbraw/zinc/06/31/61/191063161.db2.gz JKIBUXLYTBBQPP-OAHLLOKOSA-N 1 2 304.350 0.224 50 0 DCAALO CN1C[C@@]2(CC[N@@H+](CC(=O)NCc3ccccn3)C2)OC1=O ZINC000072163420 191063163 /nfs/dbraw/zinc/06/31/63/191063163.db2.gz JKIBUXLYTBBQPP-OAHLLOKOSA-N 1 2 304.350 0.224 50 0 DCAALO CN(CC(=O)NCc1[nH]cc[nH+]1)S(=O)(=O)c1ccccc1 ZINC000072283634 191103664 /nfs/dbraw/zinc/10/36/64/191103664.db2.gz XMBWFDPJURPLAO-UHFFFAOYSA-N 1 2 308.363 0.347 50 0 DCAALO C[N@@H+](CC(N)=O)C[C@@H]1CN(c2ccnc3ccncc32)CCO1 ZINC000253397853 186306472 /nfs/dbraw/zinc/30/64/72/186306472.db2.gz DLUHLFOYUMQAJN-GFCCVEGCSA-N 1 2 315.377 0.252 50 0 DCAALO C[N@H+](CC(N)=O)C[C@@H]1CN(c2ccnc3ccncc32)CCO1 ZINC000253397853 186306474 /nfs/dbraw/zinc/30/64/74/186306474.db2.gz DLUHLFOYUMQAJN-GFCCVEGCSA-N 1 2 315.377 0.252 50 0 DCAALO NC(=O)N1CCC[C@H](C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)C1 ZINC000072411326 191153479 /nfs/dbraw/zinc/15/34/79/191153479.db2.gz MJPFMEGXFRZJBW-LBPRGKRZSA-N 1 2 305.382 0.906 50 0 DCAALO CCOC(=O)c1ccccc1NC(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000004539073 181122008 /nfs/dbraw/zinc/12/20/08/181122008.db2.gz OIPAFJCKSWLIMI-LBPRGKRZSA-N 1 2 305.334 0.280 50 0 DCAALO O=C([C@@H]1CSc2ccccc2O1)N1CC[NH+](CCO)CC1 ZINC000075604849 191497449 /nfs/dbraw/zinc/49/74/49/191497449.db2.gz UGOWQSIHILZFAH-ZDUSSCGKSA-N 1 2 308.403 0.676 50 0 DCAALO C[C@@H]1CN(C)c2ccccc2N(C(=O)CN2CC[NH2+]CC2=O)C1 ZINC000237397124 202254827 /nfs/dbraw/zinc/25/48/27/202254827.db2.gz IHFKEOIHMWOPAX-CYBMUJFWSA-N 1 2 316.405 0.537 50 0 DCAALO Cn1cc[nH+]c1-c1ccc(C(=O)NCCNS(C)(=O)=O)cc1 ZINC000426661872 240354645 /nfs/dbraw/zinc/35/46/45/240354645.db2.gz AAGXKDNKXSZABH-UHFFFAOYSA-N 1 2 322.390 0.366 50 0 DCAALO Cc1ccc(N2C(=O)C[C@H]([NH2+][C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000091393915 193051043 /nfs/dbraw/zinc/05/10/43/193051043.db2.gz MPVACWMXHVRPFD-AAEUAGOBSA-N 1 2 322.386 0.404 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1Cc1cccc(-n2cccn2)c1 ZINC000093103016 193204782 /nfs/dbraw/zinc/20/47/82/193204782.db2.gz DDGYNJBPQVVMSH-CABCVRRESA-N 1 2 301.346 0.981 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1Cc1cccc(-n2cccn2)c1 ZINC000093103016 193204784 /nfs/dbraw/zinc/20/47/84/193204784.db2.gz DDGYNJBPQVVMSH-CABCVRRESA-N 1 2 301.346 0.981 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cc2ccccc2oc1=O ZINC000020085915 182185960 /nfs/dbraw/zinc/18/59/60/182185960.db2.gz PNUUMNMNQPEBBR-UHFFFAOYSA-N 1 2 302.330 0.855 50 0 DCAALO CNC(=O)NC(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022801461 182335955 /nfs/dbraw/zinc/33/59/55/182335955.db2.gz ODESJWXKFAJZQF-UHFFFAOYSA-N 1 2 324.812 0.913 50 0 DCAALO CNC(=O)NC(=O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022801461 182335957 /nfs/dbraw/zinc/33/59/57/182335957.db2.gz ODESJWXKFAJZQF-UHFFFAOYSA-N 1 2 324.812 0.913 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)CCc2ccc(F)cc2)CC1 ZINC000058198182 184086919 /nfs/dbraw/zinc/08/69/19/184086919.db2.gz KKKMBNSWSBTNDU-UHFFFAOYSA-N 1 2 307.369 0.778 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)CCc2ccc(F)cc2)CC1 ZINC000058198182 184086920 /nfs/dbraw/zinc/08/69/20/184086920.db2.gz KKKMBNSWSBTNDU-UHFFFAOYSA-N 1 2 307.369 0.778 50 0 DCAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cccnc2OC)CC1 ZINC000060093111 184143954 /nfs/dbraw/zinc/14/39/54/184143954.db2.gz SQLUERKGTTZYIA-UHFFFAOYSA-N 1 2 320.393 0.374 50 0 DCAALO CCNC(=O)C[N@H+]1CCCN(C(=O)c2cccnc2OC)CC1 ZINC000060093111 184143955 /nfs/dbraw/zinc/14/39/55/184143955.db2.gz SQLUERKGTTZYIA-UHFFFAOYSA-N 1 2 320.393 0.374 50 0 DCAALO CC(=O)N(C)[C@@H](C)C1=CC[N@H+](CC(=O)Nc2cnccn2)CC1 ZINC000065461305 184348909 /nfs/dbraw/zinc/34/89/09/184348909.db2.gz MIPKTSJTDNVAOD-LBPRGKRZSA-N 1 2 317.393 0.914 50 0 DCAALO CC(=O)N(C)[C@@H](C)C1=CC[N@@H+](CC(=O)Nc2cnccn2)CC1 ZINC000065461305 184348910 /nfs/dbraw/zinc/34/89/10/184348910.db2.gz MIPKTSJTDNVAOD-LBPRGKRZSA-N 1 2 317.393 0.914 50 0 DCAALO CC(=O)N[C@@H](C)C1=CCC[N@H+](CC(=O)Nc2cnn(C)c2)C1 ZINC000065404929 184338167 /nfs/dbraw/zinc/33/81/67/184338167.db2.gz XAFHBDKOUQSSBU-NSHDSACASA-N 1 2 305.382 0.515 50 0 DCAALO CC(=O)N[C@@H](C)C1=CCC[N@@H+](CC(=O)Nc2cnn(C)c2)C1 ZINC000065404929 184338168 /nfs/dbraw/zinc/33/81/68/184338168.db2.gz XAFHBDKOUQSSBU-NSHDSACASA-N 1 2 305.382 0.515 50 0 DCAALO O=C1CNC(=O)N1CCC[N@@H+]1CCO[C@H](c2nccs2)C1 ZINC000065594024 184371061 /nfs/dbraw/zinc/37/10/61/184371061.db2.gz YIMMARWULLWEIB-JTQLQIEISA-N 1 2 310.379 0.458 50 0 DCAALO O=C1CNC(=O)N1CCC[N@H+]1CCO[C@H](c2nccs2)C1 ZINC000065594024 184371062 /nfs/dbraw/zinc/37/10/62/184371062.db2.gz YIMMARWULLWEIB-JTQLQIEISA-N 1 2 310.379 0.458 50 0 DCAALO CN1CC[N@H+](C)[C@@H](CNC(=O)Cc2nc3ccccc3[nH]2)C1 ZINC000426739123 257243621 /nfs/dbraw/zinc/24/36/21/257243621.db2.gz WONVXKXDVLOVGS-LBPRGKRZSA-N 1 2 301.394 0.467 50 0 DCAALO CN1CC[N@@H+](C)[C@@H](CNC(=O)Cc2nc3ccccc3[nH]2)C1 ZINC000426739123 257243622 /nfs/dbraw/zinc/24/36/22/257243622.db2.gz WONVXKXDVLOVGS-LBPRGKRZSA-N 1 2 301.394 0.467 50 0 DCAALO CC[NH+](CC)[C@H](CNC(=O)Cc1n[nH]c(=O)[nH]1)c1ccco1 ZINC000426562839 257247045 /nfs/dbraw/zinc/24/70/45/257247045.db2.gz GHGOSCWJOJJLDR-SNVBAGLBSA-N 1 2 307.354 0.845 50 0 DCAALO CN(CCCc1[nH+]ccn1C)C(=O)NCCc1nncn1C ZINC000426399180 257251698 /nfs/dbraw/zinc/25/16/98/257251698.db2.gz HXQAYBZXHAKMAU-UHFFFAOYSA-N 1 2 305.386 0.365 50 0 DCAALO Cc1cc(NC(=O)CC[N@H+]2CCC[C@H]2c2nc(N)n(C)n2)no1 ZINC000283968761 131037351 /nfs/dbraw/zinc/03/73/51/131037351.db2.gz IHWGSTARRPJUCN-JTQLQIEISA-N 1 2 319.369 0.859 50 0 DCAALO Cc1cc(NC(=O)CC[N@@H+]2CCC[C@H]2c2nc(N)n(C)n2)no1 ZINC000283968761 131037352 /nfs/dbraw/zinc/03/73/52/131037352.db2.gz IHWGSTARRPJUCN-JTQLQIEISA-N 1 2 319.369 0.859 50 0 DCAALO NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cn1cc[nH+]c1 ZINC000010809882 395686182 /nfs/dbraw/zinc/68/61/82/395686182.db2.gz NEFHNSMXFUTPBE-UHFFFAOYSA-N 1 2 306.347 0.120 50 0 DCAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCOCC1)C1CC1 ZINC000011665913 395686727 /nfs/dbraw/zinc/68/67/27/395686727.db2.gz GARRJVJQCHRWBV-UHFFFAOYSA-N 1 2 316.365 0.189 50 0 DCAALO CCN(CC)c1[nH+]cccc1CNC(=O)CN1CC(=O)NC1=O ZINC000012572730 395687856 /nfs/dbraw/zinc/68/78/56/395687856.db2.gz HKHSHJVAGVZHMX-UHFFFAOYSA-N 1 2 319.365 0.096 50 0 DCAALO Cc1ccc2nc(NCC[NH+]3CCOCC3)c3nnnn3c2c1 ZINC000020177839 395691226 /nfs/dbraw/zinc/69/12/26/395691226.db2.gz KXYMSVWNUJIVDW-UHFFFAOYSA-N 1 2 313.365 0.725 50 0 DCAALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccc(Br)cc1 ZINC000005429009 395682753 /nfs/dbraw/zinc/68/27/53/395682753.db2.gz SCQRKLZRHNFUQY-JTQLQIEISA-N 1 2 312.167 0.866 50 0 DCAALO Cc1c(Br)c(C(=O)N2CC[NH+](C)CC2)nn1C ZINC000032611308 395711570 /nfs/dbraw/zinc/71/15/70/395711570.db2.gz YKVJHWVFFYXJHY-UHFFFAOYSA-N 1 2 301.188 0.879 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+](Cc2ccon2)C1 ZINC000089718328 395714480 /nfs/dbraw/zinc/71/44/80/395714480.db2.gz FHQNLHPZKSGSHO-CYBMUJFWSA-N 1 2 305.338 0.989 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@@H+](Cc2ccon2)C1 ZINC000089718328 395714481 /nfs/dbraw/zinc/71/44/81/395714481.db2.gz FHQNLHPZKSGSHO-CYBMUJFWSA-N 1 2 305.338 0.989 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cc(Br)c[nH]1 ZINC000035180147 395719338 /nfs/dbraw/zinc/71/93/38/395719338.db2.gz PNWCZFMOFDBLIR-UHFFFAOYSA-N 1 2 302.172 0.839 50 0 DCAALO O=c1c2cc(Cl)ccc2ncn1C[C@H](O)C[NH+]1CCOCC1 ZINC000028689996 395696259 /nfs/dbraw/zinc/69/62/59/395696259.db2.gz LVJMEBQYFZYDAZ-GFCCVEGCSA-N 1 2 323.780 0.743 50 0 DCAALO CC[C@@H](C)NC(=O)C[NH+]1CCN(c2nccc(OC)n2)CC1 ZINC000029532157 395698749 /nfs/dbraw/zinc/69/87/49/395698749.db2.gz RIYOKEOTUPYICN-GFCCVEGCSA-N 1 2 307.398 0.522 50 0 DCAALO O=C(NCCn1cc[nH+]c1)N1CCN(C(=O)c2ccco2)CC1 ZINC000043311294 395752439 /nfs/dbraw/zinc/75/24/39/395752439.db2.gz FSIAEXYOJWYIJP-UHFFFAOYSA-N 1 2 317.349 0.644 50 0 DCAALO CC(=O)N(C)C1CCN(c2[nH+]cnc3c2cnn3CCO)CC1 ZINC000097200404 395755589 /nfs/dbraw/zinc/75/55/89/395755589.db2.gz WTTXMHXSIYAHQA-UHFFFAOYSA-N 1 2 318.381 0.266 50 0 DCAALO O=C(N[C@H]1CCc2[nH+]ccn2C1)[C@@H]1CC(=O)N(CC2CC2)C1 ZINC000097197928 395755700 /nfs/dbraw/zinc/75/57/00/395755700.db2.gz ULQNLFMYSNGFJK-OLZOCXBDSA-N 1 2 302.378 0.573 50 0 DCAALO C[N@@H+]1CCO[C@H](C(=O)NCCc2nc(-c3ccccc3)n[nH]2)C1 ZINC000097379622 395757596 /nfs/dbraw/zinc/75/75/96/395757596.db2.gz TYZPAGQFOIAURP-ZDUSSCGKSA-N 1 2 315.377 0.461 50 0 DCAALO C[N@H+]1CCO[C@H](C(=O)NCCc2nc(-c3ccccc3)n[nH]2)C1 ZINC000097379622 395757599 /nfs/dbraw/zinc/75/75/99/395757599.db2.gz TYZPAGQFOIAURP-ZDUSSCGKSA-N 1 2 315.377 0.461 50 0 DCAALO C[N@@H+]1CCO[C@H](C(=O)NCCc2nnc(-c3ccccc3)[nH]2)C1 ZINC000097379622 395757601 /nfs/dbraw/zinc/75/76/01/395757601.db2.gz TYZPAGQFOIAURP-ZDUSSCGKSA-N 1 2 315.377 0.461 50 0 DCAALO C[N@H+]1CCO[C@H](C(=O)NCCc2nnc(-c3ccccc3)[nH]2)C1 ZINC000097379622 395757604 /nfs/dbraw/zinc/75/76/04/395757604.db2.gz TYZPAGQFOIAURP-ZDUSSCGKSA-N 1 2 315.377 0.461 50 0 DCAALO CC(C)NC(=O)[C@@H](C)[NH+]1CCN(C[C@@H](O)C(F)(F)F)CC1 ZINC000097378015 395757764 /nfs/dbraw/zinc/75/77/64/395757764.db2.gz MRJUCSDXMMEIJX-GHMZBOCLSA-N 1 2 311.348 0.440 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N1CCN(c2ncccn2)CC1 ZINC000047028707 395786058 /nfs/dbraw/zinc/78/60/58/395786058.db2.gz BTKNEYFJLPUJCY-CYBMUJFWSA-N 1 2 315.381 0.593 50 0 DCAALO Nc1ncccc1C[N@@H+]1CCN(C(=O)N2CCCC2)C[C@H](O)C1 ZINC000097632111 395759098 /nfs/dbraw/zinc/75/90/98/395759098.db2.gz NUYJDTOTTAQFIO-CQSZACIVSA-N 1 2 319.409 0.358 50 0 DCAALO Nc1ncccc1C[N@H+]1CCN(C(=O)N2CCCC2)C[C@H](O)C1 ZINC000097632111 395759099 /nfs/dbraw/zinc/75/90/99/395759099.db2.gz NUYJDTOTTAQFIO-CQSZACIVSA-N 1 2 319.409 0.358 50 0 DCAALO O=c1cc(C[NH+]2CCOCC2)[nH]c2nc(-c3ccccc3)nn21 ZINC000101747170 395767084 /nfs/dbraw/zinc/76/70/84/395767084.db2.gz WXRCLIBOIGIBTP-UHFFFAOYSA-N 1 2 311.345 0.917 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cc2c([nH]c1=O)CCCC2 ZINC000049551513 395832633 /nfs/dbraw/zinc/83/26/33/395832633.db2.gz KOYMRYLUNZTLGK-UHFFFAOYSA-N 1 2 305.378 0.316 50 0 DCAALO CN(CCCc1[nH+]ccn1C)C(=O)C[C@H]1C=CS(=O)(=O)C1 ZINC000218851111 395843611 /nfs/dbraw/zinc/84/36/11/395843611.db2.gz LGEWHEFDQDKYLZ-GFCCVEGCSA-N 1 2 311.407 0.760 50 0 DCAALO COCCN1C[C@H](Cc2ccc(-n3cc[nH+]c3)nn2)CC1=O ZINC000222856962 395853559 /nfs/dbraw/zinc/85/35/59/395853559.db2.gz XJOXNLZXZCHQFT-GFCCVEGCSA-N 1 2 301.350 0.700 50 0 DCAALO Cn1ccc(NC(=O)C[NH+]2CCC(c3nncn3C)CC2)n1 ZINC000244796170 395925016 /nfs/dbraw/zinc/92/50/16/395925016.db2.gz RUFPOTWKFIWVFR-UHFFFAOYSA-N 1 2 303.370 0.367 50 0 DCAALO O=C(C[NH+]1CCN(c2nc[nH]n2)CC1)N1CCc2ccccc21 ZINC000244874305 395926036 /nfs/dbraw/zinc/92/60/36/395926036.db2.gz WYTYSNMZRIZTGS-UHFFFAOYSA-N 1 2 312.377 0.516 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)cc1F ZINC000229552814 395875645 /nfs/dbraw/zinc/87/56/45/395875645.db2.gz FJYQBIVXOYXEIO-IUODEOHRSA-N 1 2 324.331 0.991 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)cc1F ZINC000229552814 395875648 /nfs/dbraw/zinc/87/56/48/395875648.db2.gz FJYQBIVXOYXEIO-IUODEOHRSA-N 1 2 324.331 0.991 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@@H+]([C@@H]3C[C@@H](C)OC3=O)C2)no1 ZINC000229824225 395876475 /nfs/dbraw/zinc/87/64/75/395876475.db2.gz DNVYURGPNXMUQJ-IJLUTSLNSA-N 1 2 308.382 0.842 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@H+]([C@@H]3C[C@@H](C)OC3=O)C2)no1 ZINC000229824225 395876477 /nfs/dbraw/zinc/87/64/77/395876477.db2.gz DNVYURGPNXMUQJ-IJLUTSLNSA-N 1 2 308.382 0.842 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@@H+]([C@H]3C[C@@H](C)OC3=O)C2)no1 ZINC000257365972 396047152 /nfs/dbraw/zinc/04/71/52/396047152.db2.gz DNVYURGPNXMUQJ-UTUOFQBUSA-N 1 2 308.382 0.842 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@H+]([C@H]3C[C@@H](C)OC3=O)C2)no1 ZINC000257365972 396047154 /nfs/dbraw/zinc/04/71/54/396047154.db2.gz DNVYURGPNXMUQJ-UTUOFQBUSA-N 1 2 308.382 0.842 50 0 DCAALO Cc1noc(C2CC[NH+](Cc3nc(N)nc(N(C)C)n3)CC2)n1 ZINC000069704583 396087932 /nfs/dbraw/zinc/08/79/32/396087932.db2.gz POMFDKDFLVTWTP-UHFFFAOYSA-N 1 2 318.385 0.591 50 0 DCAALO O=C(N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1)c1ccco1 ZINC000069776566 396090474 /nfs/dbraw/zinc/09/04/74/396090474.db2.gz DXGKAFQVLBSPIB-VXGBXAGGSA-N 1 2 312.391 0.661 50 0 DCAALO CCC(=O)N1CC[NH+]([C@@H]2CCN(Cc3cccnc3)C2=O)CC1 ZINC000169752166 396091197 /nfs/dbraw/zinc/09/11/97/396091197.db2.gz RDCJUBTVKFFGBJ-OAHLLOKOSA-N 1 2 316.405 0.737 50 0 DCAALO CC(C)=CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000069841271 396091799 /nfs/dbraw/zinc/09/17/99/396091799.db2.gz KPZQPNVESYWXJW-STQMWFEESA-N 1 2 300.424 0.720 50 0 DCAALO C[N@@H+](Cc1nnnn1C1CC1)C[C@H]1CCCN1c1cccnn1 ZINC000071860031 396119516 /nfs/dbraw/zinc/11/95/16/396119516.db2.gz LEWKLYNFKCMPIX-CYBMUJFWSA-N 1 2 314.397 0.899 50 0 DCAALO C[N@H+](Cc1nnnn1C1CC1)C[C@H]1CCCN1c1cccnn1 ZINC000071860031 396119519 /nfs/dbraw/zinc/11/95/19/396119519.db2.gz LEWKLYNFKCMPIX-CYBMUJFWSA-N 1 2 314.397 0.899 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)Cn1nc(C)ccc1=O)C2 ZINC000072271744 396129078 /nfs/dbraw/zinc/12/90/78/396129078.db2.gz NMJKRAIJMZOBSO-GFCCVEGCSA-N 1 2 301.350 0.188 50 0 DCAALO O=C(CCCn1cc[nH+]c1)N1CCN(Cc2ccon2)CC1 ZINC000072297684 396130876 /nfs/dbraw/zinc/13/08/76/396130876.db2.gz UUDNPAJCYWHNRJ-UHFFFAOYSA-N 1 2 303.366 0.996 50 0 DCAALO CCn1cc[nH+]c1CN1CCN(CCS(C)(=O)=O)CC1 ZINC000069436565 396078188 /nfs/dbraw/zinc/07/81/88/396078188.db2.gz CHNBXRMRTJRDAY-UHFFFAOYSA-N 1 2 300.428 0.065 50 0 DCAALO O=C(c1cccs1)N1CCC([NH2+]Cc2n[nH]c(=O)[nH]2)CC1 ZINC000584884563 396631620 /nfs/dbraw/zinc/63/16/20/396631620.db2.gz DCPLTUAMVRWAMG-UHFFFAOYSA-N 1 2 307.379 0.966 50 0 DCAALO O=C(Cn1cc([N+](=O)[O-])cn1)N1CCC[C@@H]([NH+]2CCOCC2)C1 ZINC000572234512 397036668 /nfs/dbraw/zinc/03/66/68/397036668.db2.gz BYIGXIKZCWABDS-GFCCVEGCSA-N 1 2 323.353 0.115 50 0 DCAALO CS(=O)(=O)NC[C@H]1CCCCN1C(=O)CCn1cc[nH+]c1 ZINC000330519150 159185553 /nfs/dbraw/zinc/18/55/53/159185553.db2.gz YXHMJTZXRHSZFW-GFCCVEGCSA-N 1 2 314.411 0.204 50 0 DCAALO CC(=O)N1CCN(C(=O)C[NH2+]C(C)(C)c2nccs2)CC1 ZINC000072662762 286911226 /nfs/dbraw/zinc/91/12/26/286911226.db2.gz QCRHASTZYXZFIC-UHFFFAOYSA-N 1 2 310.423 0.659 50 0 DCAALO C[C@@H]1CCCN(S(=O)(=O)NCC(C)(C)[NH+]2CCOCC2)C1 ZINC000045797415 415251383 /nfs/dbraw/zinc/25/13/83/415251383.db2.gz KXMJSFCJBHFMIF-CYBMUJFWSA-N 1 2 319.471 0.664 50 0 DCAALO C[C@H]1CN(C(=O)C[NH+]2CCN(c3nccs3)CC2)CCO1 ZINC000044894434 415227950 /nfs/dbraw/zinc/22/79/50/415227950.db2.gz DSWGBTLKOBXDHT-LBPRGKRZSA-N 1 2 310.423 0.512 50 0 DCAALO O=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1ccccn1 ZINC000044911474 415231729 /nfs/dbraw/zinc/23/17/29/415231729.db2.gz WFXUIMCVQWSSBG-HIFRSBDPSA-N 1 2 305.378 0.549 50 0 DCAALO Cc1cnc(C(=O)NC[C@H]([C@@H]2CCOC2)[NH+]2CCOCC2)cn1 ZINC000044911430 415232177 /nfs/dbraw/zinc/23/21/77/415232177.db2.gz OJHYNOCFQBHERX-UKRRQHHQSA-N 1 2 320.393 0.252 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCCN(c2ncccn2)CC1 ZINC000069560680 415401735 /nfs/dbraw/zinc/40/17/35/415401735.db2.gz MBBPIMVQVSUUDA-UHFFFAOYSA-N 1 2 310.365 0.870 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1 ZINC000071829243 415408909 /nfs/dbraw/zinc/40/89/09/415408909.db2.gz BFWDDZMVZGGZHA-GJZGRUSLSA-N 1 2 301.390 0.810 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1 ZINC000071829243 415408916 /nfs/dbraw/zinc/40/89/16/415408916.db2.gz BFWDDZMVZGGZHA-GJZGRUSLSA-N 1 2 301.390 0.810 50 0 DCAALO Cc1nc(-n2cccn2)cc(N2Cc3cnn(CCO)c3C2)[nH+]1 ZINC000067934588 415390816 /nfs/dbraw/zinc/39/08/16/415390816.db2.gz CDDWHUMKRKGWNH-UHFFFAOYSA-N 1 2 311.349 0.680 50 0 DCAALO C[C@@H](COCc1ccccc1)C(=O)N1CC[NH+](CCO)CC1 ZINC000075572791 415445419 /nfs/dbraw/zinc/44/54/19/415445419.db2.gz SWDNIHMLQPHPSD-HNNXBMFYSA-N 1 2 306.406 0.976 50 0 DCAALO C[NH+](C)[C@@H](C(=O)NCc1cc(=O)[nH]cn1)c1cccc(F)c1 ZINC000095384103 415557135 /nfs/dbraw/zinc/55/71/35/415557135.db2.gz LBGNPDFYYOWNDE-CQSZACIVSA-N 1 2 304.325 0.828 50 0 DCAALO Cn1nc(CN(CC[NH+]2CCOCC2)c2ccccc2)[nH]c1=O ZINC000095996069 415566378 /nfs/dbraw/zinc/56/63/78/415566378.db2.gz DFYPQKKLCYANLL-UHFFFAOYSA-N 1 2 317.393 0.447 50 0 DCAALO CCCn1nc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)ccc1=O ZINC000097197594 415584716 /nfs/dbraw/zinc/58/47/16/415584716.db2.gz KAUIICNQQHIWEY-LLVKDONJSA-N 1 2 301.350 0.595 50 0 DCAALO Cc1cc(=O)cc(C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)o1 ZINC000299773959 416066223 /nfs/dbraw/zinc/06/62/23/416066223.db2.gz GOWGMUADNAJGHM-UHFFFAOYSA-N 1 2 321.377 0.184 50 0 DCAALO Cc1cc(=O)cc(C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)o1 ZINC000299773959 416066225 /nfs/dbraw/zinc/06/62/25/416066225.db2.gz GOWGMUADNAJGHM-UHFFFAOYSA-N 1 2 321.377 0.184 50 0 DCAALO COc1ccc(C[NH+]2CCN(c3ncc[nH]c3=O)CC2)cn1 ZINC000215054975 416326930 /nfs/dbraw/zinc/32/69/30/416326930.db2.gz FVJYZQRIQDJZGX-UHFFFAOYSA-N 1 2 301.350 0.496 50 0 DCAALO COCc1nc(NCCn2cc[nH+]c2)cc([C@H]2CCOC2)n1 ZINC000426420312 416768795 /nfs/dbraw/zinc/76/87/95/416768795.db2.gz YPEMHIIYKBLQAD-LBPRGKRZSA-N 1 2 303.366 1.436 50 0 DCAALO C[C@H](C(=O)NC(N)=O)[N@@H+]1CCO[C@@H](CCc2ccccc2)C1 ZINC000248580134 289340338 /nfs/dbraw/zinc/34/03/38/289340338.db2.gz IHPQWICKQDCEBF-OCCSQVGLSA-N 1 2 305.378 0.903 50 0 DCAALO C[C@H](C(=O)NC(N)=O)[N@H+]1CCO[C@@H](CCc2ccccc2)C1 ZINC000248580134 289340356 /nfs/dbraw/zinc/34/03/56/289340356.db2.gz IHPQWICKQDCEBF-OCCSQVGLSA-N 1 2 305.378 0.903 50 0 DCAALO Cn1cc[nH+]c1[C@H](NC(=O)CN1C(=O)NC(=O)C1(C)C)C1CC1 ZINC000067880362 303002700 /nfs/dbraw/zinc/00/27/00/303002700.db2.gz CRPNJVZDICUMTH-LLVKDONJSA-N 1 2 319.365 0.318 50 0 DCAALO C[N@H+](CC(=O)N[C@@H]1CC=CC[C@H]1C(N)=O)Cc1ccncc1 ZINC000534585521 334291722 /nfs/dbraw/zinc/29/17/22/334291722.db2.gz VNKHNDOCYNDDAM-ZIAGYGMSSA-N 1 2 302.378 0.450 50 0 DCAALO C[N@@H+](CC(=O)N[C@@H]1CC=CC[C@H]1C(N)=O)Cc1ccncc1 ZINC000534585521 334291724 /nfs/dbraw/zinc/29/17/24/334291724.db2.gz VNKHNDOCYNDDAM-ZIAGYGMSSA-N 1 2 302.378 0.450 50 0 DCAALO CCCn1cc[nH+]c1CNS(=O)(=O)N1CCC[C@@H]1COC ZINC000534636758 334309248 /nfs/dbraw/zinc/30/92/48/334309248.db2.gz VCIKOFXQHBQHES-GFCCVEGCSA-N 1 2 316.427 0.738 50 0 DCAALO Cn1ncc2c1nc(N1CCC(Cn3ccnn3)CC1)[nH+]c2N ZINC000275846286 534836597 /nfs/dbraw/zinc/83/65/97/534836597.db2.gz AHJCLGFEHXBJQK-UHFFFAOYSA-N 1 2 313.369 0.454 50 0 DCAALO Cn1ncc2c1nc[nH+]c2NCc1ccc(S(N)(=O)=O)cc1 ZINC000012941874 545642121 /nfs/dbraw/zinc/64/21/21/545642121.db2.gz YXXSYOABBYCQIH-UHFFFAOYSA-N 1 2 318.362 0.623 50 0 DCAALO CCN1CCN(C(=O)c2ccc(NC)nc2)C[C@@H]1c1[nH]cc[nH+]1 ZINC000328586972 563959939 /nfs/dbraw/zinc/95/99/39/563959939.db2.gz UWTIIWAMNLMPAM-CYBMUJFWSA-N 1 2 314.393 1.365 50 0 DCAALO NC(=O)[C@H]1CCCN(C(=O)C[N@H+](Cc2ccccn2)C2CC2)C1 ZINC000181367174 659175681 /nfs/dbraw/zinc/17/56/81/659175681.db2.gz NOWOCWYVCGRWBS-ZDUSSCGKSA-N 1 2 316.405 0.770 50 0 DCAALO NC(=O)[C@H]1CCCN(C(=O)C[N@@H+](Cc2ccccn2)C2CC2)C1 ZINC000181367174 659175687 /nfs/dbraw/zinc/17/56/87/659175687.db2.gz NOWOCWYVCGRWBS-ZDUSSCGKSA-N 1 2 316.405 0.770 50 0 DCAALO COCCc1noc(C[N@H+]2C[C@@H](Cc3ccccn3)[C@H](O)C2)n1 ZINC001704297648 1179964357 /nfs/dbraw/zinc/96/43/57/1179964357.db2.gz CJKMTTMAGCDWFB-TZMCWYRMSA-N 1 2 318.377 0.689 50 0 DCAALO COCCc1noc(C[N@@H+]2C[C@@H](Cc3ccccn3)[C@H](O)C2)n1 ZINC001704297648 1179964363 /nfs/dbraw/zinc/96/43/63/1179964363.db2.gz CJKMTTMAGCDWFB-TZMCWYRMSA-N 1 2 318.377 0.689 50 0 DCAALO Cc1c[nH+]c(N2C[C@@H]3COC[C@H](C2)N(C)C3=O)nc1N(C)C ZINC001704328179 1179973991 /nfs/dbraw/zinc/97/39/91/1179973991.db2.gz YNZBTMIIZWEQMH-NEPJUHHUSA-N 1 2 305.382 0.144 50 0 DCAALO Cc1nc([C@H](C)NS(=O)(=O)N2CC[NH+](C)CC2)cs1 ZINC000823791249 758276088 /nfs/dbraw/zinc/27/60/88/758276088.db2.gz KSRCOULDHNMXBP-VIFPVBQESA-N 1 2 304.441 0.594 50 0 DCAALO Cc1csc([C@H](C)NS(=O)(=O)N2CC[NH+](C)CC2)n1 ZINC000823791193 758276118 /nfs/dbraw/zinc/27/61/18/758276118.db2.gz CCMTZJGWSPTDRR-JTQLQIEISA-N 1 2 304.441 0.594 50 0 DCAALO CCOC(=O)[C@@H]1CC[C@H](C)N(C(=O)[C@@H]2C[N@H+](C)CCO2)[C@@H]1C ZINC000952876934 768941278 /nfs/dbraw/zinc/94/12/78/768941278.db2.gz ISJXUJXCZVLHCZ-DGAVXFQQSA-N 1 2 312.410 0.896 50 0 DCAALO CCOC(=O)[C@@H]1CC[C@H](C)N(C(=O)[C@@H]2C[N@@H+](C)CCO2)[C@@H]1C ZINC000952876934 768941284 /nfs/dbraw/zinc/94/12/84/768941284.db2.gz ISJXUJXCZVLHCZ-DGAVXFQQSA-N 1 2 312.410 0.896 50 0 DCAALO CCCCOC(=O)CN1CCO[C@H](C[NH+]2CCOCC2)C1 ZINC000952882709 768950203 /nfs/dbraw/zinc/95/02/03/768950203.db2.gz IPPSIKOIGLXJBQ-CQSZACIVSA-N 1 2 300.399 0.363 50 0 DCAALO C[N@H+](CCCOc1ccc(F)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC001529104270 1014496661 /nfs/dbraw/zinc/49/66/61/1014496661.db2.gz NCCBZKQHBGYHBI-ZIAGYGMSSA-N 1 2 317.382 0.684 50 0 DCAALO C[N@@H+](CCCOc1ccc(F)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC001529104270 1014496668 /nfs/dbraw/zinc/49/66/68/1014496668.db2.gz NCCBZKQHBGYHBI-ZIAGYGMSSA-N 1 2 317.382 0.684 50 0 DCAALO COCC(=O)NCCNc1cc(-n2c[nH+]c(C)c2C)ncn1 ZINC000082230596 185174317 /nfs/dbraw/zinc/17/43/17/185174317.db2.gz VRTGKIOHACADQW-UHFFFAOYSA-N 1 2 304.354 0.454 50 0 DCAALO Cc1cn2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc2[nH+]1 ZINC000082125301 192359866 /nfs/dbraw/zinc/35/98/66/192359866.db2.gz KJCBBGJVEIDOIQ-UHFFFAOYSA-N 1 2 322.390 0.360 50 0 DCAALO COC(=O)c1ccc(C[NH+]2CCN(c3ccc(=O)[nH]n3)CC2)o1 ZINC000095395095 185352577 /nfs/dbraw/zinc/35/25/77/185352577.db2.gz JNVXBEZINKDAIX-UHFFFAOYSA-N 1 2 318.333 0.884 50 0 DCAALO CN(C)c1nc(N(C)C)c2c([nH+]1)CN(C(=O)c1ccon1)CC2 ZINC000299780235 282315080 /nfs/dbraw/zinc/31/50/80/282315080.db2.gz BUDXIGFSIDSHMR-UHFFFAOYSA-N 1 2 316.365 0.795 50 0 DCAALO C[NH+](C)[C@H](CNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CC1 ZINC000080402610 192156167 /nfs/dbraw/zinc/15/61/67/192156167.db2.gz PNYJLLPSXHYIGC-LLVKDONJSA-N 1 2 317.349 0.094 50 0 DCAALO C[C@@H]1CCN(c2cc(N3CC[C@H](C)[C@H](O)C3)nc[nH+]2)C[C@H]1O ZINC000253370520 186301561 /nfs/dbraw/zinc/30/15/61/186301561.db2.gz RXJJRYAHUHAZLE-XJFOESAGSA-N 1 2 306.410 0.891 50 0 DCAALO C[C@@H]1CCN(c2cc(N3CC[C@H](C)[C@H](O)C3)[nH+]cn2)C[C@H]1O ZINC000253370520 186301563 /nfs/dbraw/zinc/30/15/63/186301563.db2.gz RXJJRYAHUHAZLE-XJFOESAGSA-N 1 2 306.410 0.891 50 0 DCAALO Nc1n[nH]c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000005763946 181281744 /nfs/dbraw/zinc/28/17/44/181281744.db2.gz ZVUQLDQMPOWVHZ-UHFFFAOYSA-N 1 2 302.338 0.438 50 0 DCAALO Nc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n[nH]1 ZINC000005763946 181281745 /nfs/dbraw/zinc/28/17/45/181281745.db2.gz ZVUQLDQMPOWVHZ-UHFFFAOYSA-N 1 2 302.338 0.438 50 0 DCAALO COc1cc2c(cc1C[N@@H+]1CCN(C(C)=O)C[C@@H](O)C1)OCO2 ZINC000092078014 193153417 /nfs/dbraw/zinc/15/34/17/193153417.db2.gz NXXHBDDCNBQQCZ-ZDUSSCGKSA-N 1 2 322.361 0.449 50 0 DCAALO COc1cc2c(cc1C[N@H+]1CCN(C(C)=O)C[C@@H](O)C1)OCO2 ZINC000092078014 193153418 /nfs/dbraw/zinc/15/34/18/193153418.db2.gz NXXHBDDCNBQQCZ-ZDUSSCGKSA-N 1 2 322.361 0.449 50 0 DCAALO CCOC(=O)[C@H]([NH3+])CSCC(=O)NCCc1ccccc1 ZINC000020366744 182211837 /nfs/dbraw/zinc/21/18/37/182211837.db2.gz IQNXRHNXPZWTQR-CYBMUJFWSA-N 1 2 310.419 0.969 50 0 DCAALO C[C@H](C(=O)NC1CCCCC1)N1CC[NH+](CC(=O)N(C)C)CC1 ZINC000023289381 182356366 /nfs/dbraw/zinc/35/63/66/182356366.db2.gz AXRQBILHHYCTNK-CQSZACIVSA-N 1 2 324.469 0.530 50 0 DCAALO C[C@H](C(=O)NC1CCCCC1)[NH+]1CCN(CC(=O)N(C)C)CC1 ZINC000023289381 182356367 /nfs/dbraw/zinc/35/63/67/182356367.db2.gz AXRQBILHHYCTNK-CQSZACIVSA-N 1 2 324.469 0.530 50 0 DCAALO O=C(CN1CC[NH+](Cc2ccco2)CC1)NC[C@@H]1CCCO1 ZINC000023467620 182361781 /nfs/dbraw/zinc/36/17/81/182361781.db2.gz XOTFZYZNTMAONG-AWEZNQCLSA-N 1 2 307.394 0.692 50 0 DCAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000035168846 182758896 /nfs/dbraw/zinc/75/88/96/182758896.db2.gz VYUVLNRZUHSJJB-UHFFFAOYSA-N 1 2 312.391 0.784 50 0 DCAALO Cc1noc(C)c1CC(=O)N1CCC[N@@H+](CC(=O)N(C)C)CC1 ZINC000040087864 183032859 /nfs/dbraw/zinc/03/28/59/183032859.db2.gz HQDQMWPEJVYCAP-UHFFFAOYSA-N 1 2 322.409 0.456 50 0 DCAALO Cc1noc(C)c1CC(=O)N1CCC[N@H+](CC(=O)N(C)C)CC1 ZINC000040087864 183032861 /nfs/dbraw/zinc/03/28/61/183032861.db2.gz HQDQMWPEJVYCAP-UHFFFAOYSA-N 1 2 322.409 0.456 50 0 DCAALO Cc1ccc(CNC(=O)N2CCC[N@H+](CC(N)=O)CC2)cc1 ZINC000040555034 183101849 /nfs/dbraw/zinc/10/18/49/183101849.db2.gz RSDDYIGPQKQRJH-UHFFFAOYSA-N 1 2 304.394 0.698 50 0 DCAALO Cc1ccc(CNC(=O)N2CCC[N@@H+](CC(N)=O)CC2)cc1 ZINC000040555034 183101850 /nfs/dbraw/zinc/10/18/50/183101850.db2.gz RSDDYIGPQKQRJH-UHFFFAOYSA-N 1 2 304.394 0.698 50 0 DCAALO C[C@@H]1C[N@@H+](CCNC(=O)CN2CCSC2=O)C[C@H](C)O1 ZINC000041943740 183225964 /nfs/dbraw/zinc/22/59/64/183225964.db2.gz HMIINONVGPPWNL-PHIMTYICSA-N 1 2 301.412 0.381 50 0 DCAALO C[C@@H]1C[N@H+](CCNC(=O)CN2CCSC2=O)C[C@H](C)O1 ZINC000041943740 183225966 /nfs/dbraw/zinc/22/59/66/183225966.db2.gz HMIINONVGPPWNL-PHIMTYICSA-N 1 2 301.412 0.381 50 0 DCAALO COC[C@@H](NC(=O)NC[C@H]1CN(C)CC[N@@H+]1C)c1ccco1 ZINC000110655128 194347093 /nfs/dbraw/zinc/34/70/93/194347093.db2.gz RAIYGHWSSBTNFB-QWHCGFSZSA-N 1 2 310.398 0.512 50 0 DCAALO COC[C@@H](NC(=O)NC[C@H]1CN(C)CC[N@H+]1C)c1ccco1 ZINC000110655128 194347095 /nfs/dbraw/zinc/34/70/95/194347095.db2.gz RAIYGHWSSBTNFB-QWHCGFSZSA-N 1 2 310.398 0.512 50 0 DCAALO CC(C)(C)OC(=O)NC[C@@H]1CCCC[N@@H+]1CC(=O)NC(N)=O ZINC000058191597 184085812 /nfs/dbraw/zinc/08/58/12/184085812.db2.gz SBYQWXAUSKUDJL-JTQLQIEISA-N 1 2 314.386 0.561 50 0 DCAALO CC(C)(C)OC(=O)NC[C@@H]1CCCC[N@H+]1CC(=O)NC(N)=O ZINC000058191597 184085813 /nfs/dbraw/zinc/08/58/13/184085813.db2.gz SBYQWXAUSKUDJL-JTQLQIEISA-N 1 2 314.386 0.561 50 0 DCAALO Cc1csc(N2CC[NH+](CCCNS(C)(=O)=O)CC2)n1 ZINC000064141335 184292752 /nfs/dbraw/zinc/29/27/52/184292752.db2.gz GQWJEQDUNHDALD-UHFFFAOYSA-N 1 2 318.468 0.513 50 0 DCAALO COc1ccccc1CNC(=O)C[NH2+][C@H](C)c1nncn1C ZINC000065496034 184355058 /nfs/dbraw/zinc/35/50/58/184355058.db2.gz WLYIOTBGRGOASP-LLVKDONJSA-N 1 2 303.366 0.791 50 0 DCAALO Cc1cccc(C)c1-n1nnnc1C[N@@H+]1CC[C@H](C(N)=O)C1 ZINC000065516241 184357937 /nfs/dbraw/zinc/35/79/37/184357937.db2.gz FVLONOGLQVWCMY-LBPRGKRZSA-N 1 2 300.366 0.586 50 0 DCAALO Cc1cccc(C)c1-n1nnnc1C[N@H+]1CC[C@H](C(N)=O)C1 ZINC000065516241 184357938 /nfs/dbraw/zinc/35/79/38/184357938.db2.gz FVLONOGLQVWCMY-LBPRGKRZSA-N 1 2 300.366 0.586 50 0 DCAALO CN(CCNC(=O)c1cccc(-c2c[nH]c[nH+]2)c1)S(C)(=O)=O ZINC000426434548 257250036 /nfs/dbraw/zinc/25/00/36/257250036.db2.gz UTNXSXIQINHUQU-UHFFFAOYSA-N 1 2 322.390 0.698 50 0 DCAALO Cc1nc2[nH]cnn2c(=O)c1CCC(=O)NCCc1c[nH+]c[nH]1 ZINC000013654552 395688835 /nfs/dbraw/zinc/68/88/35/395688835.db2.gz TVTNKXLNDJEWRV-UHFFFAOYSA-N 1 2 315.337 0.153 50 0 DCAALO Cc1nc2[nH]cnn2c(=O)c1CCC(=O)NCCc1c[nH]c[nH+]1 ZINC000013654552 395688836 /nfs/dbraw/zinc/68/88/36/395688836.db2.gz TVTNKXLNDJEWRV-UHFFFAOYSA-N 1 2 315.337 0.153 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)N1CCOCC1 ZINC000016481421 395690563 /nfs/dbraw/zinc/69/05/63/395690563.db2.gz UVBKOYQCUGELMJ-UHFFFAOYSA-N 1 2 305.378 0.373 50 0 DCAALO C[C@H]1C[C@@H]1C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462331 395692418 /nfs/dbraw/zinc/69/24/18/395692418.db2.gz XKDJWXHCVZJHOG-QWRGUYRKSA-N 1 2 300.366 0.668 50 0 DCAALO C[C@H](O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000085467234 395701276 /nfs/dbraw/zinc/70/12/76/395701276.db2.gz PZALTGQDDTXITF-JTQLQIEISA-N 1 2 320.361 0.652 50 0 DCAALO CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1cn2ccccc2[nH+]1 ZINC000030564220 395703030 /nfs/dbraw/zinc/70/30/30/395703030.db2.gz JPBKSCCJWKFXAU-LBPRGKRZSA-N 1 2 322.390 0.375 50 0 DCAALO CN(C[C@H]1C[N@H+](CCn2cccn2)CCO1)c1cccnn1 ZINC000089340296 395709797 /nfs/dbraw/zinc/70/97/97/395709797.db2.gz DCXSISBECPPKQS-AWEZNQCLSA-N 1 2 302.382 0.510 50 0 DCAALO CN(C[C@H]1C[N@@H+](CCn2cccn2)CCO1)c1cccnn1 ZINC000089340296 395709799 /nfs/dbraw/zinc/70/97/99/395709799.db2.gz DCXSISBECPPKQS-AWEZNQCLSA-N 1 2 302.382 0.510 50 0 DCAALO CC(C)[NH+]1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000032578960 395711397 /nfs/dbraw/zinc/71/13/97/395711397.db2.gz WGKGQMQBHAGKHJ-UHFFFAOYSA-N 1 2 310.379 0.938 50 0 DCAALO CCCc1cc(=O)[nH]c(SCC(=O)N2CC[NH+](C)CC2)n1 ZINC000032521366 395711590 /nfs/dbraw/zinc/71/15/90/395711590.db2.gz BLTUQILIRKQYQU-UHFFFAOYSA-N 1 2 310.423 0.589 50 0 DCAALO CNC(=O)c1nnsc1N1CCN(c2cccc[nH+]2)CC1 ZINC000033435885 395717066 /nfs/dbraw/zinc/71/70/66/395717066.db2.gz CJNLENZFRRKCJB-UHFFFAOYSA-N 1 2 304.379 0.619 50 0 DCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)c(OC)c1 ZINC000036386339 395723436 /nfs/dbraw/zinc/72/34/36/395723436.db2.gz IFCOIFPLVRBJIL-UHFFFAOYSA-N 1 2 300.380 0.640 50 0 DCAALO C[C@H](C(=O)NCc1ccc(N2CCOCC2)[nH+]c1)n1cncn1 ZINC000027585466 395695352 /nfs/dbraw/zinc/69/53/52/395695352.db2.gz BPLUSLPEJASNAS-GFCCVEGCSA-N 1 2 316.365 0.387 50 0 DCAALO COc1ccccc1/C=C\C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000097299790 395756874 /nfs/dbraw/zinc/75/68/74/395756874.db2.gz MTFKTTXTEVMTGK-FPLPWBNLSA-N 1 2 317.389 0.728 50 0 DCAALO COc1ccccc1/C=C\C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000097299790 395756876 /nfs/dbraw/zinc/75/68/76/395756876.db2.gz MTFKTTXTEVMTGK-FPLPWBNLSA-N 1 2 317.389 0.728 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)N[C@@H]1CCCCNC1=O ZINC000045668008 395765096 /nfs/dbraw/zinc/76/50/96/395765096.db2.gz XOJBFQBUHRODKR-GFCCVEGCSA-N 1 2 305.382 0.616 50 0 DCAALO COc1ccccc1CNc1c(=O)c(=O)c1N1CC[NH+](C)CC1 ZINC000101687509 395766705 /nfs/dbraw/zinc/76/67/05/395766705.db2.gz HPQOBVYXZGESPR-UHFFFAOYSA-N 1 2 315.373 0.655 50 0 DCAALO O=C(CCn1cncn1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000048290986 395812506 /nfs/dbraw/zinc/81/25/06/395812506.db2.gz JSRGUUHRJZLMIO-UHFFFAOYSA-N 1 2 300.366 0.408 50 0 DCAALO COc1cccc([C@@H]2CCCN2C(=O)C[N@H+](C)CC(N)=O)c1 ZINC000052831851 395871414 /nfs/dbraw/zinc/87/14/14/395871414.db2.gz MOFYXQMHSRNYBF-AWEZNQCLSA-N 1 2 305.378 0.776 50 0 DCAALO COc1cccc([C@@H]2CCCN2C(=O)C[N@@H+](C)CC(N)=O)c1 ZINC000052831851 395871418 /nfs/dbraw/zinc/87/14/18/395871418.db2.gz MOFYXQMHSRNYBF-AWEZNQCLSA-N 1 2 305.378 0.776 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1cccc(F)c1 ZINC000229499208 395874556 /nfs/dbraw/zinc/87/45/56/395874556.db2.gz LGJGNHDFNJZDTB-CABCVRRESA-N 1 2 306.341 0.852 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1cccc(F)c1 ZINC000229499208 395874558 /nfs/dbraw/zinc/87/45/58/395874558.db2.gz LGJGNHDFNJZDTB-CABCVRRESA-N 1 2 306.341 0.852 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C1 ZINC000230139974 395878903 /nfs/dbraw/zinc/87/89/03/395878903.db2.gz YVDKIVSJRIBDFL-ZFWWWQNUSA-N 1 2 317.389 0.486 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C1 ZINC000230139974 395878906 /nfs/dbraw/zinc/87/89/06/395878906.db2.gz YVDKIVSJRIBDFL-ZFWWWQNUSA-N 1 2 317.389 0.486 50 0 DCAALO O=C(C[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1)N[C@H]1CCCCNC1=O ZINC000247755204 395978673 /nfs/dbraw/zinc/97/86/73/395978673.db2.gz DAFYZEFSOHFOSH-OCCSQVGLSA-N 1 2 319.409 0.374 50 0 DCAALO O=C(C[N@H+]1CCC[C@@H](c2cc[nH]n2)C1)N[C@H]1CCCCNC1=O ZINC000247755204 395978677 /nfs/dbraw/zinc/97/86/77/395978677.db2.gz DAFYZEFSOHFOSH-OCCSQVGLSA-N 1 2 319.409 0.374 50 0 DCAALO O=C(C[N@@H+]1CCO[C@@H]2CCCC[C@H]21)N[C@H]1CCCCNC1=O ZINC000247801173 395978743 /nfs/dbraw/zinc/97/87/43/395978743.db2.gz VUOSXWINTURMRF-BFHYXJOUSA-N 1 2 309.410 0.415 50 0 DCAALO O=C(C[N@H+]1CCO[C@@H]2CCCC[C@H]21)N[C@H]1CCCCNC1=O ZINC000247801173 395978744 /nfs/dbraw/zinc/97/87/44/395978744.db2.gz VUOSXWINTURMRF-BFHYXJOUSA-N 1 2 309.410 0.415 50 0 DCAALO O=C(Cn1ncccc1=O)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000253473646 396029265 /nfs/dbraw/zinc/02/92/65/396029265.db2.gz WXGSZSNRBISKTB-ZDUSSCGKSA-N 1 2 300.318 0.318 50 0 DCAALO CNc1ccccc1C(=O)N1CCC2(CC1)C(=O)NCC[N@H+]2C ZINC000067673849 396031266 /nfs/dbraw/zinc/03/12/66/396031266.db2.gz QSYFDAOHMQCYLJ-UHFFFAOYSA-N 1 2 316.405 0.765 50 0 DCAALO CNc1ccccc1C(=O)N1CCC2(CC1)C(=O)NCC[N@@H+]2C ZINC000067673849 396031269 /nfs/dbraw/zinc/03/12/69/396031269.db2.gz QSYFDAOHMQCYLJ-UHFFFAOYSA-N 1 2 316.405 0.765 50 0 DCAALO Cc1cn(CC(=O)Nc2c[nH+]c3n2CCCC3)c(=O)[nH]c1=O ZINC000067872578 396037192 /nfs/dbraw/zinc/03/71/92/396037192.db2.gz LVCODEGBJAUASH-UHFFFAOYSA-N 1 2 303.322 0.017 50 0 DCAALO Cn1cc[nH+]c1[C@@H](NC(=O)CN1C(=O)NC(=O)C1(C)C)C1CC1 ZINC000067880373 396038336 /nfs/dbraw/zinc/03/83/36/396038336.db2.gz CRPNJVZDICUMTH-NSHDSACASA-N 1 2 319.365 0.318 50 0 DCAALO O=C(/C=C/c1ccco1)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCC1 ZINC000069667206 396085946 /nfs/dbraw/zinc/08/59/46/396085946.db2.gz LVIZBKQVMYUBEC-QAMKJQMISA-N 1 2 324.402 0.670 50 0 DCAALO Cc1nnc(NC(=O)C[N@@H+]2CCCC[C@H]2Cn2cncn2)s1 ZINC000069659282 396086156 /nfs/dbraw/zinc/08/61/56/396086156.db2.gz DOZLUHMVACNZDI-NSHDSACASA-N 1 2 321.410 0.931 50 0 DCAALO Cc1nnc(NC(=O)C[N@H+]2CCCC[C@H]2Cn2cncn2)s1 ZINC000069659282 396086159 /nfs/dbraw/zinc/08/61/59/396086159.db2.gz DOZLUHMVACNZDI-NSHDSACASA-N 1 2 321.410 0.931 50 0 DCAALO C[C@@H](C(N)=O)[N@H+](C)CCCOc1ccc(S(C)(=O)=O)cc1 ZINC000071830912 396117758 /nfs/dbraw/zinc/11/77/58/396117758.db2.gz KWPYLNSRFAORCO-NSHDSACASA-N 1 2 314.407 0.665 50 0 DCAALO C[C@@H](C(N)=O)[N@@H+](C)CCCOc1ccc(S(C)(=O)=O)cc1 ZINC000071830912 396117761 /nfs/dbraw/zinc/11/77/61/396117761.db2.gz KWPYLNSRFAORCO-NSHDSACASA-N 1 2 314.407 0.665 50 0 DCAALO Cn1c(C[N@@H+]2CCc3nn(C)c(=O)cc3C2)nnc1C1CC1 ZINC000072302340 396130776 /nfs/dbraw/zinc/13/07/76/396130776.db2.gz BWOBCNHSQQHNNJ-UHFFFAOYSA-N 1 2 300.366 0.345 50 0 DCAALO Cn1c(C[N@H+]2CCc3nn(C)c(=O)cc3C2)nnc1C1CC1 ZINC000072302340 396130779 /nfs/dbraw/zinc/13/07/79/396130779.db2.gz BWOBCNHSQQHNNJ-UHFFFAOYSA-N 1 2 300.366 0.345 50 0 DCAALO CCCCn1nnnc1CN1CCN(Cc2[nH+]ccn2C)CC1 ZINC000069463779 396079395 /nfs/dbraw/zinc/07/93/95/396079395.db2.gz DXDQBAGFQRLRGD-UHFFFAOYSA-N 1 2 318.429 0.525 50 0 DCAALO CN(CC(N)=O)C(=O)[C@H](c1ccccc1)[NH+]1CCSCC1 ZINC000069516089 396081020 /nfs/dbraw/zinc/08/10/20/396081020.db2.gz AMPZGCJGTPKEOY-AWEZNQCLSA-N 1 2 307.419 0.720 50 0 DCAALO Cc1cc(NC(=O)C[NH+]2CCC(N3CCN(C)C3=O)CC2)no1 ZINC000075603992 396182457 /nfs/dbraw/zinc/18/24/57/396182457.db2.gz CANNQBMGFJXBFZ-UHFFFAOYSA-N 1 2 321.381 0.753 50 0 DCAALO NC(=O)c1cncc(N2CC[NH+](Cc3cccc(O)c3)CC2)n1 ZINC000080803760 396286623 /nfs/dbraw/zinc/28/66/23/396286623.db2.gz VWOCECWITPQLFK-UHFFFAOYSA-N 1 2 313.361 0.603 50 0 DCAALO COC(=O)c1cc(S(=O)(=O)N2CC[C@@H](c3[nH]cc[nH+]3)C2)c[nH]1 ZINC000585135058 396641567 /nfs/dbraw/zinc/64/15/67/396641567.db2.gz VTLQAYCKPRNTOJ-SECBINFHSA-N 1 2 324.362 0.703 50 0 DCAALO COCCCS(=O)(=O)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000132137653 158308284 /nfs/dbraw/zinc/30/82/84/158308284.db2.gz LXTFNCZVDLAWSR-CYBMUJFWSA-N 1 2 306.428 0.149 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)N(C)Cc1ccc(C(=O)N(C)C)[nH]1 ZINC000331252055 287145613 /nfs/dbraw/zinc/14/56/13/287145613.db2.gz UECVPYFEGSFANQ-ZDUSSCGKSA-N 1 2 308.426 0.869 50 0 DCAALO COCC(=O)N1CC[NH+](CCn2c3ccccc3oc2=O)CC1 ZINC000044950717 415240310 /nfs/dbraw/zinc/24/03/10/415240310.db2.gz ITJJKFSJNFOKMJ-UHFFFAOYSA-N 1 2 319.361 0.385 50 0 DCAALO CC(C)C[N@H+](CC(N)=O)Cc1ccc(S(=O)(=O)N(C)C)o1 ZINC000044977166 415240733 /nfs/dbraw/zinc/24/07/33/415240733.db2.gz JAUIUPBNEQLPGA-UHFFFAOYSA-N 1 2 317.411 0.473 50 0 DCAALO CC(C)C[N@@H+](CC(N)=O)Cc1ccc(S(=O)(=O)N(C)C)o1 ZINC000044977166 415240741 /nfs/dbraw/zinc/24/07/41/415240741.db2.gz JAUIUPBNEQLPGA-UHFFFAOYSA-N 1 2 317.411 0.473 50 0 DCAALO Cn1cc(S(=O)(=O)NCc2ccc(N3CCCC3)[nH+]c2)cn1 ZINC000046034294 415256946 /nfs/dbraw/zinc/25/69/46/415256946.db2.gz XHXRVUISIWXGTH-UHFFFAOYSA-N 1 2 321.406 0.894 50 0 DCAALO CN(Cc1cnn(C)c1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000044891280 415228079 /nfs/dbraw/zinc/22/80/79/415228079.db2.gz VYGODHUZBIWBLO-UHFFFAOYSA-N 1 2 309.414 0.672 50 0 DCAALO Cc1csc(=O)n1CCC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000044912751 415231405 /nfs/dbraw/zinc/23/14/05/415231405.db2.gz UISCFSROFOHFKU-LLVKDONJSA-N 1 2 313.423 0.445 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)Cc1cn2ccsc2n1 ZINC000060671111 415344479 /nfs/dbraw/zinc/34/44/79/415344479.db2.gz PIDMBFSEXQKCQU-LLVKDONJSA-N 1 2 308.407 0.775 50 0 DCAALO CCOC(=O)N1CCN(C(=O)C[N@@H+]2CCc3n[nH]cc3C2)CC1 ZINC000084793564 415502107 /nfs/dbraw/zinc/50/21/07/415502107.db2.gz ZRORZAFDXUKTGJ-UHFFFAOYSA-N 1 2 321.381 0.069 50 0 DCAALO O=C([C@H]1CSCCC(=O)N1)N1CCN(c2cccc[nH+]2)CC1 ZINC000075171376 415442912 /nfs/dbraw/zinc/44/29/12/415442912.db2.gz BFVZYHYRMQEHQA-GFCCVEGCSA-N 1 2 320.418 0.352 50 0 DCAALO CCOC(=O)N1CCN(C(=O)C[N@H+]2CCc3n[nH]cc3C2)CC1 ZINC000084793564 415502115 /nfs/dbraw/zinc/50/21/15/415502115.db2.gz ZRORZAFDXUKTGJ-UHFFFAOYSA-N 1 2 321.381 0.069 50 0 DCAALO O=C(c1ccn(-c2ccccc2)n1)N1CC[NH+](CCO)CC1 ZINC000075572397 415446157 /nfs/dbraw/zinc/44/61/57/415446157.db2.gz DPEBMUUGDKSYFD-UHFFFAOYSA-N 1 2 300.362 0.622 50 0 DCAALO Cc1cc(=O)[nH]c(CCNC(=O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)n1 ZINC000299768457 416065513 /nfs/dbraw/zinc/06/55/13/416065513.db2.gz NUXALVDYDRZDRF-TXEJJXNPSA-N 1 2 308.382 0.259 50 0 DCAALO Cc1cc(=O)[nH]c(CCNC(=O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)n1 ZINC000299768457 416065516 /nfs/dbraw/zinc/06/55/16/416065516.db2.gz NUXALVDYDRZDRF-TXEJJXNPSA-N 1 2 308.382 0.259 50 0 DCAALO c1nc(N2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)n[nH]1 ZINC000243932253 416330512 /nfs/dbraw/zinc/33/05/12/416330512.db2.gz BTTOTWKUTGNMMM-LBPRGKRZSA-N 1 2 301.350 0.767 50 0 DCAALO CCOc1ccccc1OCC[N@@H+]1CCNC(=O)[C@@H]1CCO ZINC000244678737 416330745 /nfs/dbraw/zinc/33/07/45/416330745.db2.gz IIZBXNCEDCHSES-ZDUSSCGKSA-N 1 2 308.378 0.647 50 0 DCAALO CCOc1ccccc1OCC[N@H+]1CCNC(=O)[C@@H]1CCO ZINC000244678737 416330746 /nfs/dbraw/zinc/33/07/46/416330746.db2.gz IIZBXNCEDCHSES-ZDUSSCGKSA-N 1 2 308.378 0.647 50 0 DCAALO Cc1nc(N)c(CNC(=O)CCNC(=O)OC(C)(C)C)c[nH+]1 ZINC000408516787 417165403 /nfs/dbraw/zinc/16/54/03/417165403.db2.gz YRIJXSCYAWMTTR-UHFFFAOYSA-N 1 2 309.370 0.898 50 0 DCAALO Cc1nc(-n2cccn2)cc(N2CC[C@@]3(CC(=O)NC3=O)C2)[nH+]1 ZINC000082147022 279064500 /nfs/dbraw/zinc/06/45/00/279064500.db2.gz DUDYRWRIYMAYDF-OAHLLOKOSA-N 1 2 312.333 0.214 50 0 DCAALO Cc1ncc(C[N@@H+](C)[C@@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)s1 ZINC000053154133 279151986 /nfs/dbraw/zinc/15/19/86/279151986.db2.gz OZSKXULPROJVOQ-JQWIXIFHSA-N 1 2 324.450 0.996 50 0 DCAALO Cc1ncc(C[N@H+](C)[C@@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)s1 ZINC000053154133 279151989 /nfs/dbraw/zinc/15/19/89/279151989.db2.gz OZSKXULPROJVOQ-JQWIXIFHSA-N 1 2 324.450 0.996 50 0 DCAALO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)c1ccc2nc[nH]c2n1 ZINC000290970148 289047940 /nfs/dbraw/zinc/04/79/40/289047940.db2.gz QSKVONOKKGMBPY-BXUZGUMPSA-N 1 2 315.377 0.893 50 0 DCAALO COC(=O)c1cc(O)cc(C(=O)N[C@H](C)C[NH+]2CCOCC2)c1 ZINC000534648718 334316617 /nfs/dbraw/zinc/31/66/17/334316617.db2.gz ZAFJNISOEHFKKB-LLVKDONJSA-N 1 2 322.361 0.629 50 0 DCAALO COCCNC(=O)N[C@H]1CCCN(c2cc(N(C)C)[nH+]cn2)C1 ZINC000065269187 545659436 /nfs/dbraw/zinc/65/94/36/545659436.db2.gz HFWDTNQAYPZCRD-LBPRGKRZSA-N 1 2 322.413 0.457 50 0 DCAALO COCCNC(=O)N[C@H]1CCCN(c2cc(N(C)C)nc[nH+]2)C1 ZINC000065269187 545659440 /nfs/dbraw/zinc/65/94/40/545659440.db2.gz HFWDTNQAYPZCRD-LBPRGKRZSA-N 1 2 322.413 0.457 50 0 DCAALO O=C1NCC[C@@H]1[NH+]1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000084614899 545702932 /nfs/dbraw/zinc/70/29/32/545702932.db2.gz HZJPSPGDYMXDNH-VIFPVBQESA-N 1 2 315.299 0.506 50 0 DCAALO Cc1[nH+]c2ccccn2c1CN(C)C(=O)CN1CCOCC1 ZINC000222538053 545941255 /nfs/dbraw/zinc/94/12/55/545941255.db2.gz MQFUCVBQVKCTKY-UHFFFAOYSA-N 1 2 302.378 0.933 50 0 DCAALO CN1C[C@H](CNC(=O)c2cccc(-c3[nH]cc[nH+]3)c2)OCC1=O ZINC000670442345 547092717 /nfs/dbraw/zinc/09/27/17/547092717.db2.gz QRINUOHPKNSUKG-ZDUSSCGKSA-N 1 2 314.345 0.664 50 0 DCAALO CC(C)n1cnnc1C[NH+]1CCC2(CC1)CN(C)C(=O)CO2 ZINC000670444034 547093662 /nfs/dbraw/zinc/09/36/62/547093662.db2.gz DVAFZZKAALIMPH-UHFFFAOYSA-N 1 2 307.398 0.682 50 0 DCAALO Cn1cc(C[N@@H+]2CCO[C@H](C(N)=O)C2)c(-c2cccs2)n1 ZINC000179941027 665411891 /nfs/dbraw/zinc/41/18/91/665411891.db2.gz SUAZDXXVHJKFFZ-NSHDSACASA-N 1 2 306.391 0.835 50 0 DCAALO Cn1cc(C[N@H+]2CCO[C@H](C(N)=O)C2)c(-c2cccs2)n1 ZINC000179941027 665411893 /nfs/dbraw/zinc/41/18/93/665411893.db2.gz SUAZDXXVHJKFFZ-NSHDSACASA-N 1 2 306.391 0.835 50 0 DCAALO CC[C@H](CO)Nc1cc(N2C[C@@H](OC)C[C@H]2COC)nc[nH+]1 ZINC000871100756 664725176 /nfs/dbraw/zinc/72/51/76/664725176.db2.gz APETZKYRFKNMNV-AGIUHOORSA-N 1 2 310.398 0.900 50 0 DCAALO CC[C@H](CO)Nc1cc(N2C[C@@H](OC)C[C@H]2COC)[nH+]cn1 ZINC000871100756 664725178 /nfs/dbraw/zinc/72/51/78/664725178.db2.gz APETZKYRFKNMNV-AGIUHOORSA-N 1 2 310.398 0.900 50 0 DCAALO CC(C)(C)n1cc(C(=O)NCC(C)(C)[NH+]2CCOCC2)nn1 ZINC000190596357 670465343 /nfs/dbraw/zinc/46/53/43/670465343.db2.gz KJZPEGFKEZPZEX-UHFFFAOYSA-N 1 2 309.414 0.874 50 0 DCAALO CCNc1cc[nH+]c(N2C[C@H](O)[C@H](Cc3cc(C)n[nH]3)C2)n1 ZINC001704312050 1179969938 /nfs/dbraw/zinc/96/99/38/1179969938.db2.gz XZHKXAAWVVZMRN-YPMHNXCESA-N 1 2 302.382 0.980 50 0 DCAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O ZINC000822620010 758202763 /nfs/dbraw/zinc/20/27/63/758202763.db2.gz ZNHLRUMCCFDMEG-LLVKDONJSA-N 1 2 305.338 0.049 50 0 DCAALO Cc1cc(C)nc(CN(C)S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000823791322 758275831 /nfs/dbraw/zinc/27/58/31/758275831.db2.gz ZSBUQYYIVHZZHH-UHFFFAOYSA-N 1 2 312.439 0.622 50 0 DCAALO C[N@H+](C[C@@H](O)C(F)(F)F)C1CN(c2ccc3nncn3n2)C1 ZINC000585592834 768081964 /nfs/dbraw/zinc/08/19/64/768081964.db2.gz UPODKCIHFANZEV-SECBINFHSA-N 1 2 316.287 0.168 50 0 DCAALO C[N@@H+](C[C@@H](O)C(F)(F)F)C1CN(c2ccc3nncn3n2)C1 ZINC000585592834 768081970 /nfs/dbraw/zinc/08/19/70/768081970.db2.gz UPODKCIHFANZEV-SECBINFHSA-N 1 2 316.287 0.168 50 0 DCAALO Cc1nnnn1-c1ccccc1C(=O)NCC[NH+]1CCOCC1 ZINC000095472481 185372729 /nfs/dbraw/zinc/37/27/29/185372729.db2.gz IVVKDPHMSCSUOL-UHFFFAOYSA-N 1 2 316.365 0.033 50 0 DCAALO O=C(c1cc2sccc2[nH]1)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1 ZINC000071738785 191019807 /nfs/dbraw/zinc/01/98/07/191019807.db2.gz RHIKMKKNXNVXIP-STQMWFEESA-N 1 2 321.402 0.747 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)c2cnc3ccccc3n2)CC1 ZINC000071829370 191030664 /nfs/dbraw/zinc/03/06/64/191030664.db2.gz VIIKGUAUCDPGTB-UHFFFAOYSA-N 1 2 313.361 0.263 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)c2cnc3ccccc3n2)CC1 ZINC000071829370 191030667 /nfs/dbraw/zinc/03/06/67/191030667.db2.gz VIIKGUAUCDPGTB-UHFFFAOYSA-N 1 2 313.361 0.263 50 0 DCAALO CC(C)[C@@H](C(=O)N[C@@H]1CCc2[nH+]ccn2C1)N1CCCC1=O ZINC000072279408 191100276 /nfs/dbraw/zinc/10/02/76/191100276.db2.gz KOFBUVNECNZJSO-DOMZBBRYSA-N 1 2 304.394 0.961 50 0 DCAALO CCOC(=O)c1nnn(-c2nonc2N)c1C[NH+]1CCCCC1 ZINC000000051140 180678196 /nfs/dbraw/zinc/67/81/96/180678196.db2.gz HYPBVCMGNXWGBJ-UHFFFAOYSA-N 1 2 321.341 0.395 50 0 DCAALO O=C(Nc1cccc2c1CCC2)[C@H]1C[N@H+](C(CO)CO)CCO1 ZINC000072430233 191162332 /nfs/dbraw/zinc/16/23/32/191162332.db2.gz LPBNQZQEIKCHGU-MRXNPFEDSA-N 1 2 320.389 0.168 50 0 DCAALO O=C(Nc1cccc2c1CCC2)[C@H]1C[N@@H+](C(CO)CO)CCO1 ZINC000072430233 191162334 /nfs/dbraw/zinc/16/23/34/191162334.db2.gz LPBNQZQEIKCHGU-MRXNPFEDSA-N 1 2 320.389 0.168 50 0 DCAALO CC(C)C[N@@H+]1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072435100 191166586 /nfs/dbraw/zinc/16/65/86/191166586.db2.gz JVWZXMKIRCGROL-OLZOCXBDSA-N 1 2 312.439 0.349 50 0 DCAALO CC(C)C[N@H+]1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072435100 191166589 /nfs/dbraw/zinc/16/65/89/191166589.db2.gz JVWZXMKIRCGROL-OLZOCXBDSA-N 1 2 312.439 0.349 50 0 DCAALO O=C([C@H]1COCCO1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000072430971 191163229 /nfs/dbraw/zinc/16/32/29/191163229.db2.gz AZUHMCIJZIZXDM-OAHLLOKOSA-N 1 2 308.353 0.885 50 0 DCAALO COC(=O)c1n[nH]cc1C[N@@H+]1CCC[C@]2(CN(C)C(=O)O2)C1 ZINC000072457021 191173459 /nfs/dbraw/zinc/17/34/59/191173459.db2.gz SVGGUWZLZXRDKP-AWEZNQCLSA-N 1 2 308.338 0.613 50 0 DCAALO COC(=O)c1n[nH]cc1C[N@H+]1CCC[C@]2(CN(C)C(=O)O2)C1 ZINC000072457021 191173460 /nfs/dbraw/zinc/17/34/60/191173460.db2.gz SVGGUWZLZXRDKP-AWEZNQCLSA-N 1 2 308.338 0.613 50 0 DCAALO Cc1noc2nc(C)cc(C(=O)N3CC[NH+](CCO)CC3)c12 ZINC000075572212 191493797 /nfs/dbraw/zinc/49/37/97/191493797.db2.gz VASCSFYZUXPHKO-UHFFFAOYSA-N 1 2 304.350 0.590 50 0 DCAALO CC(=O)N1CCC(c2nnc(C[NH+]3CCC(O)CC3)n2C)CC1 ZINC000077393561 191707512 /nfs/dbraw/zinc/70/75/12/191707512.db2.gz OGPDORAJDMUZFT-UHFFFAOYSA-N 1 2 321.425 0.498 50 0 DCAALO CCc1nc(C)c([C@@H](C)N(C)C(=O)CN2CC[NH2+]CC2=O)s1 ZINC000237030439 202129223 /nfs/dbraw/zinc/12/92/23/202129223.db2.gz LKETWYHVBANXQP-LLVKDONJSA-N 1 2 324.450 0.965 50 0 DCAALO COc1cc(N2CC[NH+](Cc3ccnc(N)c3)CC2)ncn1 ZINC000193556749 201074255 /nfs/dbraw/zinc/07/42/55/201074255.db2.gz RVKWEBQPOQJLGA-UHFFFAOYSA-N 1 2 300.366 0.785 50 0 DCAALO O=C(C1CCC1)N1CC[C@]2(O)CC[N@@H+](Cc3cnc[nH]3)C[C@@H]2C1 ZINC000091594245 193077725 /nfs/dbraw/zinc/07/77/25/193077725.db2.gz WFLILCYQRDDERQ-RHSMWYFYSA-N 1 2 318.421 0.995 50 0 DCAALO O=C(C1CCC1)N1CC[C@]2(O)CC[N@H+](Cc3cnc[nH]3)C[C@@H]2C1 ZINC000091594245 193077727 /nfs/dbraw/zinc/07/77/27/193077727.db2.gz WFLILCYQRDDERQ-RHSMWYFYSA-N 1 2 318.421 0.995 50 0 DCAALO CS(=O)(=O)Cc1ccc(N2CC[C@@]3(C2)CCCNC3=O)[nH+]c1 ZINC000091459847 193059676 /nfs/dbraw/zinc/05/96/76/193059676.db2.gz DNFPNUQBIDYUSX-OAHLLOKOSA-N 1 2 323.418 0.733 50 0 DCAALO COc1cccc(OC)c1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000019361272 182119058 /nfs/dbraw/zinc/11/90/58/182119058.db2.gz ITCQMBXERFBNNJ-CYBMUJFWSA-N 1 2 310.394 0.691 50 0 DCAALO CCOC(=O)c1cnc(SCC[NH+]2CCOCC2)nc1N ZINC000019913254 182163773 /nfs/dbraw/zinc/16/37/73/182163773.db2.gz YJKJSNARPOTWHG-UHFFFAOYSA-N 1 2 312.395 0.660 50 0 DCAALO Cc1nn(C)c(C(=O)N[C@@H](C)C[NH+]2CCOCC2)c1Cl ZINC000020028530 182181550 /nfs/dbraw/zinc/18/15/50/182181550.db2.gz DLMDXCCEFUSVLA-VIFPVBQESA-N 1 2 300.790 0.832 50 0 DCAALO O=S(=O)(NCCC[NH+]1CCOCC1)c1cccc(F)c1 ZINC000023408934 182359832 /nfs/dbraw/zinc/35/98/32/182359832.db2.gz ICKOSALUPLWHPE-UHFFFAOYSA-N 1 2 302.371 0.826 50 0 DCAALO NS(=O)(=O)c1ccc(CNC(=O)NCCn2cc[nH+]c2)cc1 ZINC000042954667 183321158 /nfs/dbraw/zinc/32/11/58/183321158.db2.gz GUNDUOMQNUSDHS-UHFFFAOYSA-N 1 2 323.378 0.030 50 0 DCAALO C[C@H](CO)NC(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)[nH+]c1 ZINC000106090585 194185015 /nfs/dbraw/zinc/18/50/15/194185015.db2.gz FDDANMLXWDTDRY-UPJWGTAASA-N 1 2 322.409 0.875 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NS(=O)(=O)N1CCC[C@@H](C)C1 ZINC000106562643 194231155 /nfs/dbraw/zinc/23/11/55/194231155.db2.gz QTOYWAZGNHJULI-CHWSQXEVSA-N 1 2 305.444 0.273 50 0 DCAALO Cc1cc(C(=O)NC[C@H]([C@@H]2CCOC2)[NH+]2CCOCC2)on1 ZINC000044911396 291756247 /nfs/dbraw/zinc/75/62/47/291756247.db2.gz PDLQHENTSJPSID-CHWSQXEVSA-N 1 2 309.366 0.450 50 0 DCAALO C[C@@H](Cc1ccc(O)cc1)NC(=O)NCC[NH+]1CCOCC1 ZINC000055083739 183962511 /nfs/dbraw/zinc/96/25/11/183962511.db2.gz ZELMLWJGABSWEC-ZDUSSCGKSA-N 1 2 307.394 0.955 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)COc2ccc(F)cc2F)C1 ZINC000058295288 184101677 /nfs/dbraw/zinc/10/16/77/184101677.db2.gz DGCKIKZKDIGNCC-LLVKDONJSA-N 1 2 300.305 0.790 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)COc2ccc(F)cc2F)C1 ZINC000058295288 184101678 /nfs/dbraw/zinc/10/16/78/184101678.db2.gz DGCKIKZKDIGNCC-LLVKDONJSA-N 1 2 300.305 0.790 50 0 DCAALO COc1ccc(C[N@@H+]2CC[C@@H](NC(=O)c3ccnn3C)C2)cn1 ZINC000065267370 184319642 /nfs/dbraw/zinc/31/96/42/184319642.db2.gz VAYVGMOPTHAVNR-CYBMUJFWSA-N 1 2 315.377 0.828 50 0 DCAALO COc1ccc(C[N@H+]2CC[C@@H](NC(=O)c3ccnn3C)C2)cn1 ZINC000065267370 184319643 /nfs/dbraw/zinc/31/96/43/184319643.db2.gz VAYVGMOPTHAVNR-CYBMUJFWSA-N 1 2 315.377 0.828 50 0 DCAALO COc1ccc(C[N@@H+]2CC[C@H](NC(=O)c3ccnn3C)C2)cn1 ZINC000065267371 184319829 /nfs/dbraw/zinc/31/98/29/184319829.db2.gz VAYVGMOPTHAVNR-ZDUSSCGKSA-N 1 2 315.377 0.828 50 0 DCAALO COc1ccc(C[N@H+]2CC[C@H](NC(=O)c3ccnn3C)C2)cn1 ZINC000065267371 184319830 /nfs/dbraw/zinc/31/98/30/184319830.db2.gz VAYVGMOPTHAVNR-ZDUSSCGKSA-N 1 2 315.377 0.828 50 0 DCAALO COCC[N@H+](Cc1nc2c(cnn2C)c(=O)[nH]1)[C@@H](C)COC ZINC000065415697 184340766 /nfs/dbraw/zinc/34/07/66/184340766.db2.gz QAJNZJXALRKCES-JTQLQIEISA-N 1 2 309.370 0.140 50 0 DCAALO COCC[N@@H+](Cc1nc2c(cnn2C)c(=O)[nH]1)[C@@H](C)COC ZINC000065415697 184340768 /nfs/dbraw/zinc/34/07/68/184340768.db2.gz QAJNZJXALRKCES-JTQLQIEISA-N 1 2 309.370 0.140 50 0 DCAALO Cc1cc(C(=O)N2CCC[N@H+](CC(N)=O)CC2)nn1C(C)(C)C ZINC000065487882 184352842 /nfs/dbraw/zinc/35/28/42/184352842.db2.gz FUSACVXWVMHFIY-UHFFFAOYSA-N 1 2 321.425 0.580 50 0 DCAALO Cc1cc(C(=O)N2CCC[N@@H+](CC(N)=O)CC2)nn1C(C)(C)C ZINC000065487882 184352844 /nfs/dbraw/zinc/35/28/44/184352844.db2.gz FUSACVXWVMHFIY-UHFFFAOYSA-N 1 2 321.425 0.580 50 0 DCAALO CO[C@@H]1C[C@H]2C(=O)N([C@H]3CCN(c4cccc[nH+]4)C3)C(=O)N2C1 ZINC000328588529 532971508 /nfs/dbraw/zinc/97/15/08/532971508.db2.gz RZWOFHOICYXAAX-XQQFMLRXSA-N 1 2 316.361 0.712 50 0 DCAALO COc1c(C)cc(CN(C)C(=O)CN2CC[NH2+]CC2=O)cc1C ZINC000237126776 257239814 /nfs/dbraw/zinc/23/98/14/257239814.db2.gz JRAFRZXSGRICLN-UHFFFAOYSA-N 1 2 319.405 0.702 50 0 DCAALO Cc1[nH+]c[nH]c1CSCCNC(=O)CN1CCN(C)C1=O ZINC000426408959 257251508 /nfs/dbraw/zinc/25/15/08/257251508.db2.gz PBSUEUSOKJLFLN-UHFFFAOYSA-N 1 2 311.411 0.435 50 0 DCAALO Cc1cc2nc(C[N@@H+](C)CC3(CO)CCOCC3)cc(=O)n2[nH]1 ZINC000334159587 257262000 /nfs/dbraw/zinc/26/20/00/257262000.db2.gz GGGAOXQIHCJMBW-UHFFFAOYSA-N 1 2 320.393 0.552 50 0 DCAALO Cc1cc2nc(C[N@H+](C)CC3(CO)CCOCC3)cc(=O)n2[nH]1 ZINC000334159587 257262002 /nfs/dbraw/zinc/26/20/02/257262002.db2.gz GGGAOXQIHCJMBW-UHFFFAOYSA-N 1 2 320.393 0.552 50 0 DCAALO O=C(Cn1ncc2ccccc2c1=O)NCCCn1cc[nH+]c1 ZINC000028835369 257269447 /nfs/dbraw/zinc/26/94/47/257269447.db2.gz ASMRHTKAIFFRFJ-UHFFFAOYSA-N 1 2 311.345 0.800 50 0 DCAALO CSc1nc(N2CCN3CCN(C)C(=O)[C@@H]3C2)cc(C)[nH+]1 ZINC000065406391 134823813 /nfs/dbraw/zinc/82/38/13/134823813.db2.gz VWTSRKMKWTUFGM-NSHDSACASA-N 1 2 307.423 0.470 50 0 DCAALO Cc1ccc(OC[C@H](O)C[N@@H+](C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008852723 395685046 /nfs/dbraw/zinc/68/50/46/395685046.db2.gz PFVAYWOZNQFHPX-ZIAGYGMSSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1ccc(OC[C@H](O)C[N@H+](C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008852723 395685047 /nfs/dbraw/zinc/68/50/47/395685047.db2.gz PFVAYWOZNQFHPX-ZIAGYGMSSA-N 1 2 313.419 0.854 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCOCC2)cc1 ZINC000014397961 395689489 /nfs/dbraw/zinc/68/94/89/395689489.db2.gz MSYXEBRJULIXDM-UHFFFAOYSA-N 1 2 319.405 0.585 50 0 DCAALO CN(C)C(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000030968915 395704616 /nfs/dbraw/zinc/70/46/16/395704616.db2.gz VOCDXRZPZKTFFT-CQSZACIVSA-N 1 2 307.394 0.726 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1ccc[nH]c1=O ZINC000031328598 395706310 /nfs/dbraw/zinc/70/63/10/395706310.db2.gz FPETVTLEQXDRMK-UHFFFAOYSA-N 1 2 314.345 0.949 50 0 DCAALO CC(C)[N@@H+]1CCNC(=O)[C@@H]1Cc1nc(-c2cccnc2)no1 ZINC000032590472 395711534 /nfs/dbraw/zinc/71/15/34/395711534.db2.gz SGCBBDCNBCIBRM-LBPRGKRZSA-N 1 2 301.350 0.883 50 0 DCAALO CC(C)[N@H+]1CCNC(=O)[C@@H]1Cc1nc(-c2cccnc2)no1 ZINC000032590472 395711535 /nfs/dbraw/zinc/71/15/35/395711535.db2.gz SGCBBDCNBCIBRM-LBPRGKRZSA-N 1 2 301.350 0.883 50 0 DCAALO O=C(NCc1ccc(N2CCCCC2)[nH+]c1)[C@H]1CNC(=O)N1 ZINC000089794230 395715236 /nfs/dbraw/zinc/71/52/36/395715236.db2.gz QQMRBFOLKORARC-GFCCVEGCSA-N 1 2 303.366 0.370 50 0 DCAALO CN(C[C@@H]1C[N@H+](CCc2cnn(C)c2)CCO1)c1cccnn1 ZINC000084318372 395697471 /nfs/dbraw/zinc/69/74/71/395697471.db2.gz AUZYXJMAAQBPRB-OAHLLOKOSA-N 1 2 316.409 0.590 50 0 DCAALO CN(C[C@@H]1C[N@@H+](CCc2cnn(C)c2)CCO1)c1cccnn1 ZINC000084318372 395697474 /nfs/dbraw/zinc/69/74/74/395697474.db2.gz AUZYXJMAAQBPRB-OAHLLOKOSA-N 1 2 316.409 0.590 50 0 DCAALO C[C@@H]1C[N@H+](CC(=O)N2CCN(c3ncccn3)CC2)[C@H](C)CO1 ZINC000040501481 395734148 /nfs/dbraw/zinc/73/41/48/395734148.db2.gz JNQIWOPHFMZZIY-ZIAGYGMSSA-N 1 2 319.409 0.234 50 0 DCAALO C[C@@H]1C[N@@H+](CC(=O)N2CCN(c3ncccn3)CC2)[C@H](C)CO1 ZINC000040501481 395734151 /nfs/dbraw/zinc/73/41/51/395734151.db2.gz JNQIWOPHFMZZIY-ZIAGYGMSSA-N 1 2 319.409 0.234 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@H]1CC(=O)Nc2ccccc21 ZINC000046889715 395782254 /nfs/dbraw/zinc/78/22/54/395782254.db2.gz JXDLAMNHFMUMKR-JSGCOSHPSA-N 1 2 317.389 0.949 50 0 DCAALO C[C@H](c1nnnn1-c1ccccc1)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000108120884 395786478 /nfs/dbraw/zinc/78/64/78/395786478.db2.gz GKKXFAURACPONY-VHDGCEQUSA-N 1 2 314.393 0.738 50 0 DCAALO C[C@H](c1nnnn1-c1ccccc1)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000108120884 395786482 /nfs/dbraw/zinc/78/64/82/395786482.db2.gz GKKXFAURACPONY-VHDGCEQUSA-N 1 2 314.393 0.738 50 0 DCAALO Cc1ccc([C@H](C)CC[NH+]2CCN(S(N)(=O)=O)CC2)o1 ZINC000097797780 395761111 /nfs/dbraw/zinc/76/11/11/395761111.db2.gz XDGCBWDNWUYMFG-LLVKDONJSA-N 1 2 301.412 0.903 50 0 DCAALO C[C@H](C(=O)NCc1ccc[nH+]c1N1CCOCC1)n1cccn1 ZINC000045076406 395761454 /nfs/dbraw/zinc/76/14/54/395761454.db2.gz WSIUXRXDLVEVRX-CYBMUJFWSA-N 1 2 315.377 0.992 50 0 DCAALO C[C@H](NC(=O)NCc1ccc[nH+]c1N(C)C)c1nncn1C ZINC000046287203 395775016 /nfs/dbraw/zinc/77/50/16/395775016.db2.gz SBSQQIAZBMCOOO-JTQLQIEISA-N 1 2 303.370 0.837 50 0 DCAALO Cc1cccn2cc(CCNC(=O)N[C@@H](C)C(=O)N(C)C)[nH+]c12 ZINC000195580049 395832352 /nfs/dbraw/zinc/83/23/52/395832352.db2.gz JDIKAIOQWKMTOA-LBPRGKRZSA-N 1 2 317.393 0.961 50 0 DCAALO C[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000049911251 395834451 /nfs/dbraw/zinc/83/44/51/395834451.db2.gz OBDDJXIVXIKWGQ-NSHDSACASA-N 1 2 302.371 0.513 50 0 DCAALO CN(CCCc1[nH+]ccn1C)C(=O)C[C@@H]1C=CS(=O)(=O)C1 ZINC000218851037 395843480 /nfs/dbraw/zinc/84/34/80/395843480.db2.gz LGEWHEFDQDKYLZ-LBPRGKRZSA-N 1 2 311.407 0.760 50 0 DCAALO O=C(C[N@H+]1CCC[C@@H](O)C1)NCCc1nc2ccc(F)cc2[nH]1 ZINC000222415014 395852804 /nfs/dbraw/zinc/85/28/04/395852804.db2.gz ZWXWFZVGFJRNNX-GFCCVEGCSA-N 1 2 320.368 0.817 50 0 DCAALO O=C(C[N@@H+]1CCC[C@@H](O)C1)NCCc1nc2ccc(F)cc2[nH]1 ZINC000222415014 395852807 /nfs/dbraw/zinc/85/28/07/395852807.db2.gz ZWXWFZVGFJRNNX-GFCCVEGCSA-N 1 2 320.368 0.817 50 0 DCAALO CCC[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)c1[nH+]ccn1C ZINC000223835885 395856493 /nfs/dbraw/zinc/85/64/93/395856493.db2.gz AOURAZQLTAVMPX-NSHDSACASA-N 1 2 319.365 0.318 50 0 DCAALO O=C(CCn1cncn1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000054812845 395905964 /nfs/dbraw/zinc/90/59/64/395905964.db2.gz WGXYQWDGIIDHEH-UHFFFAOYSA-N 1 2 300.366 0.408 50 0 DCAALO COc1cc(C)c([C@H](C)NC(=O)C[N@H+](C)CC(N)=O)cc1OC ZINC000052832101 395871575 /nfs/dbraw/zinc/87/15/75/395871575.db2.gz DIATVJAVZGWYIO-NSHDSACASA-N 1 2 323.393 0.607 50 0 DCAALO COc1cc(C)c([C@H](C)NC(=O)C[N@@H+](C)CC(N)=O)cc1OC ZINC000052832101 395871578 /nfs/dbraw/zinc/87/15/78/395871578.db2.gz DIATVJAVZGWYIO-NSHDSACASA-N 1 2 323.393 0.607 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000230141392 395878476 /nfs/dbraw/zinc/87/84/76/395878476.db2.gz REYIPPRUPPNHGW-HZSPNIEDSA-N 1 2 309.410 0.367 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000230141392 395878479 /nfs/dbraw/zinc/87/84/79/395878479.db2.gz REYIPPRUPPNHGW-HZSPNIEDSA-N 1 2 309.410 0.367 50 0 DCAALO CCN1CCO[C@H](C[N@@H+]2CCC[C@@H]2C(=O)NCC(F)(F)F)C1 ZINC000058342978 395953316 /nfs/dbraw/zinc/95/33/16/395953316.db2.gz QCCPKTMJYDMQIR-NWDGAFQWSA-N 1 2 323.359 0.850 50 0 DCAALO CCN1CCO[C@H](C[N@H+]2CCC[C@@H]2C(=O)NCC(F)(F)F)C1 ZINC000058342978 395953318 /nfs/dbraw/zinc/95/33/18/395953318.db2.gz QCCPKTMJYDMQIR-NWDGAFQWSA-N 1 2 323.359 0.850 50 0 DCAALO CC(=O)N1CCN(c2nc(-n3nc(C)cc3C)cc[nH+]2)CC1 ZINC000065240328 395991290 /nfs/dbraw/zinc/99/12/90/395991290.db2.gz BOACPXUAQLKHGJ-UHFFFAOYSA-N 1 2 300.366 0.948 50 0 DCAALO CNS(=O)(=O)NC1CCN(c2cc[nH+]c(C(C)C)n2)CC1 ZINC000252491928 396020780 /nfs/dbraw/zinc/02/07/80/396020780.db2.gz LZRVDXQUXBQRDP-UHFFFAOYSA-N 1 2 313.427 0.623 50 0 DCAALO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1CC(=O)Nc1nncs1 ZINC000069739190 396088662 /nfs/dbraw/zinc/08/86/62/396088662.db2.gz FYYCPKCXPOCQLP-VXGBXAGGSA-N 1 2 323.422 0.952 50 0 DCAALO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@H+]1CC(=O)Nc1nncs1 ZINC000069739190 396088666 /nfs/dbraw/zinc/08/86/66/396088666.db2.gz FYYCPKCXPOCQLP-VXGBXAGGSA-N 1 2 323.422 0.952 50 0 DCAALO Cc1cc(C)nc(NCCCC(=O)NCC[NH+]2CCOCC2)n1 ZINC000170625360 396096044 /nfs/dbraw/zinc/09/60/44/396096044.db2.gz WLMMRWSHOPUILB-UHFFFAOYSA-N 1 2 321.425 0.734 50 0 DCAALO O=C(c1ccn[nH]1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000070016053 396098282 /nfs/dbraw/zinc/09/82/82/396098282.db2.gz IEKLJGNTRBWOOL-HNNXBMFYSA-N 1 2 300.362 0.901 50 0 DCAALO O=C(c1cc[nH]n1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000070016053 396098286 /nfs/dbraw/zinc/09/82/86/396098286.db2.gz IEKLJGNTRBWOOL-HNNXBMFYSA-N 1 2 300.362 0.901 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N(C)Cc1cccc(OC)c1 ZINC000170928753 396101707 /nfs/dbraw/zinc/10/17/07/396101707.db2.gz NJMNJLZVYLPOCQ-HNNXBMFYSA-N 1 2 319.405 0.864 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)N(C)Cc1cccc(OC)c1 ZINC000170928753 396101708 /nfs/dbraw/zinc/10/17/08/396101708.db2.gz NJMNJLZVYLPOCQ-HNNXBMFYSA-N 1 2 319.405 0.864 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(Cc2nnnn2C2CC2)CC1 ZINC000071836914 396117673 /nfs/dbraw/zinc/11/76/73/396117673.db2.gz XKVNPMGHVBCHKA-UHFFFAOYSA-N 1 2 317.397 0.931 50 0 DCAALO CN(C)S(=O)(=O)CCC[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000072255166 396128324 /nfs/dbraw/zinc/12/83/24/396128324.db2.gz MGGUPPAMTZUNDQ-GFCCVEGCSA-N 1 2 300.428 0.871 50 0 DCAALO CN(C)S(=O)(=O)CCC[N@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000072255166 396128327 /nfs/dbraw/zinc/12/83/27/396128327.db2.gz MGGUPPAMTZUNDQ-GFCCVEGCSA-N 1 2 300.428 0.871 50 0 DCAALO C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)CCCn2cc[nH+]c2)CC1 ZINC000072297616 396130747 /nfs/dbraw/zinc/13/07/47/396130747.db2.gz JMBMPNDOLWELNT-UONOGXRCSA-N 1 2 304.394 0.990 50 0 DCAALO Cc1nc(C)n(C[C@@H]2CCC[N@@H+]2CC(=O)Nc2nncs2)n1 ZINC000069587630 396083897 /nfs/dbraw/zinc/08/38/97/396083897.db2.gz YAXJSHMCPUJJNM-NSHDSACASA-N 1 2 321.410 0.850 50 0 DCAALO Cc1nc(C)n(C[C@@H]2CCC[N@H+]2CC(=O)Nc2nncs2)n1 ZINC000069587630 396083900 /nfs/dbraw/zinc/08/39/00/396083900.db2.gz YAXJSHMCPUJJNM-NSHDSACASA-N 1 2 321.410 0.850 50 0 DCAALO Cn1c[nH+]cc1CCC(=O)N[C@H]1CCCN(c2ccnn2C)C1 ZINC000281879386 396246672 /nfs/dbraw/zinc/24/66/72/396246672.db2.gz OSYCZJMPQRFLMI-ZDUSSCGKSA-N 1 2 316.409 0.871 50 0 DCAALO COc1ccccc1CNC(=O)C[N@@H+]1CCOC[C@H](CO)C1 ZINC000077321454 396218828 /nfs/dbraw/zinc/21/88/28/396218828.db2.gz UZBWVEQNSZMFBX-ZDUSSCGKSA-N 1 2 308.378 0.252 50 0 DCAALO COc1ccccc1CNC(=O)C[N@H+]1CCOC[C@H](CO)C1 ZINC000077321454 396218832 /nfs/dbraw/zinc/21/88/32/396218832.db2.gz UZBWVEQNSZMFBX-ZDUSSCGKSA-N 1 2 308.378 0.252 50 0 DCAALO Cc1cccn2c(CC(=O)N3CCOC[C@H](CO)C3)c[nH+]c12 ZINC000077471458 396224086 /nfs/dbraw/zinc/22/40/86/396224086.db2.gz GGWGCWZZDMDKOE-ZDUSSCGKSA-N 1 2 303.362 0.653 50 0 DCAALO Cn1c2ccc(NC(=O)NCC[NH+]3CCOCC3)cc2oc1=O ZINC000077502387 396225049 /nfs/dbraw/zinc/22/50/49/396225049.db2.gz DKVRGVKAZUSQBU-UHFFFAOYSA-N 1 2 320.349 0.585 50 0 DCAALO CCc1noc(C[N@@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000083830512 396317610 /nfs/dbraw/zinc/31/76/10/396317610.db2.gz NGIMSZKBYFMVPB-AWEZNQCLSA-N 1 2 307.354 0.537 50 0 DCAALO CCc1noc(C[N@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000083830512 396317613 /nfs/dbraw/zinc/31/76/13/396317613.db2.gz NGIMSZKBYFMVPB-AWEZNQCLSA-N 1 2 307.354 0.537 50 0 DCAALO C[N@@H+]1CCO[C@H](CNS(=O)(=O)CCOc2ccccc2)C1 ZINC000289280439 396458261 /nfs/dbraw/zinc/45/82/61/396458261.db2.gz FLNLGZPKJSOTET-CQSZACIVSA-N 1 2 314.407 0.315 50 0 DCAALO C[N@H+]1CCO[C@H](CNS(=O)(=O)CCOc2ccccc2)C1 ZINC000289280439 396458263 /nfs/dbraw/zinc/45/82/63/396458263.db2.gz FLNLGZPKJSOTET-CQSZACIVSA-N 1 2 314.407 0.315 50 0 DCAALO COc1cc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)nc(N)[nH+]1 ZINC000299796817 286230743 /nfs/dbraw/zinc/23/07/43/286230743.db2.gz QUZGJAMWWAVKNJ-UWVGGRQHSA-N 1 2 303.326 0.009 50 0 DCAALO COc1cc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH+]c(N)n1 ZINC000299796817 286230744 /nfs/dbraw/zinc/23/07/44/286230744.db2.gz QUZGJAMWWAVKNJ-UWVGGRQHSA-N 1 2 303.326 0.009 50 0 DCAALO O[C@H](CN1CC[NH+](C[C@H](O)C(F)(F)F)CC1)C(F)(F)F ZINC000022804883 415158539 /nfs/dbraw/zinc/15/85/39/415158539.db2.gz RKHWNUJKWCLCQP-OCAPTIKFSA-N 1 2 310.238 0.450 50 0 DCAALO O[C@H](C[NH+]1CCN(C[C@H](O)C(F)(F)F)CC1)C(F)(F)F ZINC000022804883 415158546 /nfs/dbraw/zinc/15/85/46/415158546.db2.gz RKHWNUJKWCLCQP-OCAPTIKFSA-N 1 2 310.238 0.450 50 0 DCAALO O[C@@H](CNCc1cnn(-c2ccccc2)n1)C[NH+]1CCOCC1 ZINC000008756550 415144290 /nfs/dbraw/zinc/14/42/90/415144290.db2.gz NEPKQZHHQQHRFZ-INIZCTEOSA-N 1 2 317.393 0.050 50 0 DCAALO Nc1n[nH]c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000007897244 415146765 /nfs/dbraw/zinc/14/67/65/415146765.db2.gz QIBDSJKUYWFCIL-UHFFFAOYSA-N 1 2 319.394 0.223 50 0 DCAALO COC(=O)c1ccc(CNC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000026182422 415165162 /nfs/dbraw/zinc/16/51/62/415165162.db2.gz MWHRHEQPIBYOSL-UHFFFAOYSA-N 1 2 321.377 0.605 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)CCN1CCSC1=O ZINC000044940441 415235779 /nfs/dbraw/zinc/23/57/79/415235779.db2.gz HPVGEMHWSXVMNO-NSHDSACASA-N 1 2 301.412 0.382 50 0 DCAALO C[C@@H](C(=O)N1CCC[N@H+](C[C@@H]2CCCO2)CC1)S(C)(=O)=O ZINC000044949531 415239897 /nfs/dbraw/zinc/23/98/97/415239897.db2.gz OGHHCHPEBOADQG-STQMWFEESA-N 1 2 318.439 0.133 50 0 DCAALO C[C@@H](C(=O)N1CCC[N@@H+](C[C@@H]2CCCO2)CC1)S(C)(=O)=O ZINC000044949531 415239903 /nfs/dbraw/zinc/23/99/03/415239903.db2.gz OGHHCHPEBOADQG-STQMWFEESA-N 1 2 318.439 0.133 50 0 DCAALO O=C(N[C@H]1CCS(=O)(=O)C1)c1ccnc(-n2cc[nH+]c2)c1 ZINC000048318192 415291178 /nfs/dbraw/zinc/29/11/78/415291178.db2.gz NVGDKBUSOJMFKO-NSHDSACASA-N 1 2 306.347 0.184 50 0 DCAALO Cn1ccc(C[NH+]2CCN(C(=O)c3ccccn3)CC2)cc1=O ZINC000095951861 415564863 /nfs/dbraw/zinc/56/48/63/415564863.db2.gz PPOOGJHZFLZWIX-UHFFFAOYSA-N 1 2 312.373 0.738 50 0 DCAALO COCC1CCN(C(=O)NCC2([NH+]3CCOCC3)CC2)CC1 ZINC000333136623 415566391 /nfs/dbraw/zinc/56/63/91/415566391.db2.gz JNORFGDQOGKTJP-UHFFFAOYSA-N 1 2 311.426 0.919 50 0 DCAALO C[N@@H+]1CCO[C@@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1 ZINC000095979417 415567271 /nfs/dbraw/zinc/56/72/71/415567271.db2.gz ATHNXGZAMGIPRW-BIBXISHDSA-N 1 2 300.355 0.832 50 0 DCAALO C[N@H+]1CCO[C@@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1 ZINC000095979417 415567279 /nfs/dbraw/zinc/56/72/79/415567279.db2.gz ATHNXGZAMGIPRW-BIBXISHDSA-N 1 2 300.355 0.832 50 0 DCAALO Cc1cc2nc(C[N@H+]3CC[C@@]4(CN(C)C(=O)O4)C3)cc(=O)n2[nH]1 ZINC000101797591 415596610 /nfs/dbraw/zinc/59/66/10/415596610.db2.gz HBRRFPPOWQAODZ-OAHLLOKOSA-N 1 2 317.349 0.358 50 0 DCAALO Cc1cc2nc(C[N@@H+]3CC[C@@]4(CN(C)C(=O)O4)C3)cc(=O)n2[nH]1 ZINC000101797591 415596621 /nfs/dbraw/zinc/59/66/21/415596621.db2.gz HBRRFPPOWQAODZ-OAHLLOKOSA-N 1 2 317.349 0.358 50 0 DCAALO NC(=O)C[N@@H+]1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000106980288 415658032 /nfs/dbraw/zinc/65/80/32/415658032.db2.gz SBYUSQOQFDAZQD-GFCCVEGCSA-N 1 2 313.348 0.319 50 0 DCAALO NC(=O)C[N@H+]1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000106980288 415658035 /nfs/dbraw/zinc/65/80/35/415658035.db2.gz SBYUSQOQFDAZQD-GFCCVEGCSA-N 1 2 313.348 0.319 50 0 DCAALO CC(C)(C(=O)NCC1(CO)CCOCC1)[NH+]1CCOCC1 ZINC000338222011 416060553 /nfs/dbraw/zinc/06/05/53/416060553.db2.gz WDZGOSNNIXDOGP-UHFFFAOYSA-N 1 2 300.399 0.003 50 0 DCAALO C[N@@H+]1CCO[C@@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1 ZINC000170591192 416027718 /nfs/dbraw/zinc/02/77/18/416027718.db2.gz ATHNXGZAMGIPRW-GIPWTMENSA-N 1 2 300.355 0.832 50 0 DCAALO C[N@H+]1CCO[C@@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1 ZINC000170591192 416027722 /nfs/dbraw/zinc/02/77/22/416027722.db2.gz ATHNXGZAMGIPRW-GIPWTMENSA-N 1 2 300.355 0.832 50 0 DCAALO C[C@@H](C(=O)N1CCC[N@H+](C[C@H]2CCCO2)CC1)S(C)(=O)=O ZINC000241515566 416330073 /nfs/dbraw/zinc/33/00/73/416330073.db2.gz OGHHCHPEBOADQG-QWHCGFSZSA-N 1 2 318.439 0.133 50 0 DCAALO C[C@@H](C(=O)N1CCC[N@@H+](C[C@H]2CCCO2)CC1)S(C)(=O)=O ZINC000241515566 416330074 /nfs/dbraw/zinc/33/00/74/416330074.db2.gz OGHHCHPEBOADQG-QWHCGFSZSA-N 1 2 318.439 0.133 50 0 DCAALO COc1cccnc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000584906766 416516850 /nfs/dbraw/zinc/51/68/50/416516850.db2.gz VRTYCUZLHRSMQK-UHFFFAOYSA-N 1 2 304.394 0.835 50 0 DCAALO Cc1nc(N)c(CNS(=O)(=O)c2cnc(Cl)n2C)c[nH+]1 ZINC000585134886 416520138 /nfs/dbraw/zinc/52/01/38/416520138.db2.gz OACCLNACZGAORM-UHFFFAOYSA-N 1 2 316.774 0.233 50 0 DCAALO CSC1=[NH+][C@H]2[C@@H](NN1)N(c1ccccc1)C(=O)[C@@H]2C(C)=O ZINC000006357005 295583642 /nfs/dbraw/zinc/58/36/42/295583642.db2.gz DQZQSFIODUGNKW-UTUOFQBUSA-N 1 2 304.375 0.760 50 0 DCAALO Cc1noc(C)c1S(=O)(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534656661 334314187 /nfs/dbraw/zinc/31/41/87/334314187.db2.gz SCTJYCOCJWSUDK-RYUDHWBXSA-N 1 2 315.395 0.433 50 0 DCAALO CNS(=O)(=O)CCC[N@@H+]1CCOC[C@H]1c1cccn1C ZINC000131635461 337383229 /nfs/dbraw/zinc/38/32/29/337383229.db2.gz ZESIZSHBMOBYQD-ZDUSSCGKSA-N 1 2 301.412 0.338 50 0 DCAALO CNS(=O)(=O)CCC[N@H+]1CCOC[C@H]1c1cccn1C ZINC000131635461 337383230 /nfs/dbraw/zinc/38/32/30/337383230.db2.gz ZESIZSHBMOBYQD-ZDUSSCGKSA-N 1 2 301.412 0.338 50 0 DCAALO CN(C(=O)[C@H]1COCC[NH2+]1)[C@H]1CCN(c2ccccc2F)C1=O ZINC000237035613 523910475 /nfs/dbraw/zinc/91/04/75/523910475.db2.gz LXDUBAUSOCNYRD-OCCSQVGLSA-N 1 2 321.352 0.378 50 0 DCAALO CCOC(=O)N1CCN(C(=O)[C@H]2CCc3c[nH+]cn3C2)CC1 ZINC000328592614 528990609 /nfs/dbraw/zinc/99/06/09/528990609.db2.gz OZICWFJIQUGCNP-LBPRGKRZSA-N 1 2 306.366 0.746 50 0 DCAALO COCCNC(=O)N[C@@H]1CCCN(c2cc(N(C)C)[nH+]cn2)C1 ZINC000065269189 545659568 /nfs/dbraw/zinc/65/95/68/545659568.db2.gz HFWDTNQAYPZCRD-GFCCVEGCSA-N 1 2 322.413 0.457 50 0 DCAALO COCCNC(=O)N[C@@H]1CCCN(c2cc(N(C)C)nc[nH+]2)C1 ZINC000065269189 545659577 /nfs/dbraw/zinc/65/95/77/545659577.db2.gz HFWDTNQAYPZCRD-GFCCVEGCSA-N 1 2 322.413 0.457 50 0 DCAALO COCCCNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000011662939 666140900 /nfs/dbraw/zinc/14/09/00/666140900.db2.gz JNFYASKCPFLYNO-HNNXBMFYSA-N 1 2 319.405 0.530 50 0 DCAALO COCCCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000011662939 666140902 /nfs/dbraw/zinc/14/09/02/666140902.db2.gz JNFYASKCPFLYNO-HNNXBMFYSA-N 1 2 319.405 0.530 50 0 DCAALO Cc1cccn2c(CC(=O)N3CC[C@H](CO)[C@H](O)C3)c[nH+]c12 ZINC000072174191 685075584 /nfs/dbraw/zinc/07/55/84/685075584.db2.gz KMONXOXLZOTXFU-TZMCWYRMSA-N 1 2 303.362 0.387 50 0 DCAALO COc1cc(F)c(C[N@H+]2C[C@@H]3COC[C@H](C2)NC3=O)cc1OC ZINC001704315819 1179970567 /nfs/dbraw/zinc/97/05/67/1179970567.db2.gz FFGSLDMRDDCDIG-NEPJUHHUSA-N 1 2 324.352 0.790 50 0 DCAALO COc1cc(F)c(C[N@@H+]2C[C@@H]3COC[C@H](C2)NC3=O)cc1OC ZINC001704315819 1179970579 /nfs/dbraw/zinc/97/05/79/1179970579.db2.gz FFGSLDMRDDCDIG-NEPJUHHUSA-N 1 2 324.352 0.790 50 0 DCAALO CO[C@@H]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)CC[C@@H]1O ZINC001704325052 1179973315 /nfs/dbraw/zinc/97/33/15/1179973315.db2.gz GUVXRLPYJBIXQF-QLFBSQMISA-N 1 2 319.405 0.906 50 0 DCAALO COC[C@@H]1CCCN(S(=O)(=O)NCCc2c[nH]c[nH+]2)C1 ZINC001506420016 1017266679 /nfs/dbraw/zinc/26/66/79/1017266679.db2.gz QLSXMBJWZNAGKX-LLVKDONJSA-N 1 2 302.400 0.145 50 0 DCAALO CS(=O)(=O)C[C@H]([NH2+]CC(=O)N1CCCC1)c1ccccc1 ZINC000097033672 185399939 /nfs/dbraw/zinc/39/99/39/185399939.db2.gz FHGGVCBOXLUXGR-AWEZNQCLSA-N 1 2 310.419 0.984 50 0 DCAALO CC(C)(C(=O)N[C@H]1Cc2ccccc2[C@@H]1O)[NH+]1CCOCC1 ZINC000253392891 186303822 /nfs/dbraw/zinc/30/38/22/186303822.db2.gz FFWVRBULUXKYDE-GJZGRUSLSA-N 1 2 304.390 0.872 50 0 DCAALO CC(=O)c1cccc(OC[C@@H](O)C[N@@H+]2CCC[C@@H]2C(N)=O)c1 ZINC000072319287 191121119 /nfs/dbraw/zinc/12/11/19/191121119.db2.gz HLMHICIBRRDPTF-DZGCQCFKSA-N 1 2 306.362 0.579 50 0 DCAALO CC(=O)c1cccc(OC[C@@H](O)C[N@H+]2CCC[C@@H]2C(N)=O)c1 ZINC000072319287 191121120 /nfs/dbraw/zinc/12/11/20/191121120.db2.gz HLMHICIBRRDPTF-DZGCQCFKSA-N 1 2 306.362 0.579 50 0 DCAALO Cc1csc2nc(CNC(=O)[C@@H]3NCCc4[nH]c[nH+]c43)cn12 ZINC000072426348 191159538 /nfs/dbraw/zinc/15/95/38/191159538.db2.gz GBHXRLOVEJTPHH-GFCCVEGCSA-N 1 2 316.390 0.931 50 0 DCAALO Cc1csc2nc(CNC(=O)[C@@H]3[NH2+]CCc4[nH]cnc43)cn12 ZINC000072426348 191159540 /nfs/dbraw/zinc/15/95/40/191159540.db2.gz GBHXRLOVEJTPHH-GFCCVEGCSA-N 1 2 316.390 0.931 50 0 DCAALO Cc1nn(C)cc1C(=O)N1CCN(C2=[NH+]C[C@H](C)S2)CC1 ZINC000073117962 191280495 /nfs/dbraw/zinc/28/04/95/191280495.db2.gz AZPOWPRKGMJGHF-JTQLQIEISA-N 1 2 307.423 0.978 50 0 DCAALO CS(=O)(=O)Cc1ccc(N2CC[C@]3(C2)CCCNC3=O)[nH+]c1 ZINC000091459848 193059245 /nfs/dbraw/zinc/05/92/45/193059245.db2.gz DNFPNUQBIDYUSX-HNNXBMFYSA-N 1 2 323.418 0.733 50 0 DCAALO C[NH+](C)Cc1nc(C(=O)N2CC[C@@]3(C2)CCCNC3=O)cs1 ZINC000091550527 193072451 /nfs/dbraw/zinc/07/24/51/193072451.db2.gz UETDCNBKFQUHHQ-OAHLLOKOSA-N 1 2 322.434 0.947 50 0 DCAALO C[C@@H]1CN(c2cncc(C(=O)N3CC[NH+](C)CC3)n2)C[C@]1(C)O ZINC000091594461 193078105 /nfs/dbraw/zinc/07/81/05/193078105.db2.gz NGVVOCDBNNIAAU-WBMJQRKESA-N 1 2 319.409 0.071 50 0 DCAALO CC(=O)c1ccc(N2C[C@H](CO)[C@H](C[NH+]3CCOCC3)C2)nc1 ZINC000091656843 193086146 /nfs/dbraw/zinc/08/61/46/193086146.db2.gz XIFXSRGLIBZJMA-HZPDHXFCSA-N 1 2 319.405 0.661 50 0 DCAALO O=C([O-])[C@H]1CC(=O)NC12CC[NH+](CCCn1cc[nH+]c1)CC2 ZINC000091736753 193099424 /nfs/dbraw/zinc/09/94/24/193099424.db2.gz UCGPGTOUGVZBPA-GFCCVEGCSA-N 1 2 306.366 0.329 50 0 DCAALO O=C1NC[C@H]2C[N@H+](Cc3cc4cc(F)ccc4o3)CCN2C1=O ZINC000091865892 193119828 /nfs/dbraw/zinc/11/98/28/193119828.db2.gz QHDHVEOUTAAIIJ-LBPRGKRZSA-N 1 2 317.320 0.715 50 0 DCAALO O=C1NC[C@H]2C[N@@H+](Cc3cc4cc(F)ccc4o3)CCN2C1=O ZINC000091865892 193119830 /nfs/dbraw/zinc/11/98/30/193119830.db2.gz QHDHVEOUTAAIIJ-LBPRGKRZSA-N 1 2 317.320 0.715 50 0 DCAALO Cn1cccc1CN1CC[NH+](CCN2C(=O)CCC2=O)CC1 ZINC000092148331 193167984 /nfs/dbraw/zinc/16/79/84/193167984.db2.gz RWSKTAVMWBZVLW-UHFFFAOYSA-N 1 2 304.394 0.292 50 0 DCAALO OCCN1CC[NH+](C[C@H](O)COc2ccc(Cl)cc2)CC1 ZINC000019771017 182145239 /nfs/dbraw/zinc/14/52/39/182145239.db2.gz IXPPKJUKFVCFSX-AWEZNQCLSA-N 1 2 314.813 0.690 50 0 DCAALO COc1ccc2c(c1)C=C(C(=O)NCC[NH+]1CCOCC1)CO2 ZINC000021095360 182264803 /nfs/dbraw/zinc/26/48/03/182264803.db2.gz BJLYLBDQMRVTEP-UHFFFAOYSA-N 1 2 318.373 0.919 50 0 DCAALO CCOC(=O)[C@@H]1CCC[N@H+](Cc2oc(CO)cc(=O)c2O)C1 ZINC000021486713 182275078 /nfs/dbraw/zinc/27/50/78/182275078.db2.gz VOCYSLHXAAGZNE-SNVBAGLBSA-N 1 2 311.334 0.613 50 0 DCAALO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2oc(CO)cc(=O)c2O)C1 ZINC000021486713 182275080 /nfs/dbraw/zinc/27/50/80/182275080.db2.gz VOCYSLHXAAGZNE-SNVBAGLBSA-N 1 2 311.334 0.613 50 0 DCAALO CC(C)(Cn1c(=O)[nH]c2ccccc2c1=O)[NH+]1CCOCC1 ZINC000040489987 183079784 /nfs/dbraw/zinc/07/97/84/183079784.db2.gz GVSJXWZULOCAKV-UHFFFAOYSA-N 1 2 303.362 0.801 50 0 DCAALO CCOC(=O)[C@H]1CCC[N@@H+]([C@H](C)c2nc(N)nc(N(C)C)n2)C1 ZINC000105131775 194078327 /nfs/dbraw/zinc/07/83/27/194078327.db2.gz OVLZEPUSHKAOKO-MNOVXSKESA-N 1 2 322.413 0.856 50 0 DCAALO CCOC(=O)[C@H]1CCC[N@H+]([C@H](C)c2nc(N)nc(N(C)C)n2)C1 ZINC000105131775 194078329 /nfs/dbraw/zinc/07/83/29/194078329.db2.gz OVLZEPUSHKAOKO-MNOVXSKESA-N 1 2 322.413 0.856 50 0 DCAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cn1cnnn1)c1cccc(F)c1 ZINC000057852089 184057794 /nfs/dbraw/zinc/05/77/94/184057794.db2.gz YREWQIGFXPJYKZ-ZDUSSCGKSA-N 1 2 315.312 0.452 50 0 DCAALO CCN(CC)c1[nH+]cnc2c1cnn2CC(=O)NCCOC ZINC000065295924 184324005 /nfs/dbraw/zinc/32/40/05/184324005.db2.gz VLPLBYSWCBCVOW-UHFFFAOYSA-N 1 2 306.370 0.435 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)Cc2ccc3c(c2)CCO3)CC1 ZINC000065459511 184348367 /nfs/dbraw/zinc/34/83/67/184348367.db2.gz PDGQZFNNDSSMCX-UHFFFAOYSA-N 1 2 317.389 0.184 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)Cc2ccc3c(c2)CCO3)CC1 ZINC000065459511 184348368 /nfs/dbraw/zinc/34/83/68/184348368.db2.gz PDGQZFNNDSSMCX-UHFFFAOYSA-N 1 2 317.389 0.184 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)c2cc(C3CC3)n[nH]2)CC1 ZINC000065593643 184370237 /nfs/dbraw/zinc/37/02/37/184370237.db2.gz PTNBYWMVPZLOLD-UHFFFAOYSA-N 1 2 305.382 0.181 50 0 DCAALO O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000119890565 195056988 /nfs/dbraw/zinc/05/69/88/195056988.db2.gz QUFFEWBLDLLWIN-ZDUSSCGKSA-N 1 2 315.377 0.769 50 0 DCAALO O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000119890565 195056989 /nfs/dbraw/zinc/05/69/89/195056989.db2.gz QUFFEWBLDLLWIN-ZDUSSCGKSA-N 1 2 315.377 0.769 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)N1CCC[C@@H]1CO ZINC000154095200 196938664 /nfs/dbraw/zinc/93/86/64/196938664.db2.gz ATGOLEJAJMSHIR-CQSZACIVSA-N 1 2 304.394 0.187 50 0 DCAALO Cc1ccc(C(=O)N(C)Cc2n[nH]c(=O)[nH]2)cc1OCC[NH3+] ZINC000426405761 257251560 /nfs/dbraw/zinc/25/15/60/257251560.db2.gz RKIADBBYKQJPOV-UHFFFAOYSA-N 1 2 305.338 0.428 50 0 DCAALO COc1ccc(C)cc1NC(=O)CNC(=O)Cn1cc[nH+]c1 ZINC000010809648 395686210 /nfs/dbraw/zinc/68/62/10/395686210.db2.gz UFDQGEIGPAGNPO-UHFFFAOYSA-N 1 2 302.334 0.955 50 0 DCAALO O=c1nncc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]1 ZINC000019795422 395691126 /nfs/dbraw/zinc/69/11/26/395691126.db2.gz KFQNHADOTDRREQ-UHFFFAOYSA-N 1 2 315.333 0.216 50 0 DCAALO CCN1C(=O)C[C@@H]([NH+]2CCN(c3ccc(Cl)nn3)CC2)C1=O ZINC000019890271 395691134 /nfs/dbraw/zinc/69/11/34/395691134.db2.gz QJJCGFNYIJVRJX-SNVBAGLBSA-N 1 2 323.784 0.399 50 0 DCAALO CC(C)(C)NC(=O)C[NH+]1CCN(c2ncccc2C(N)=O)CC1 ZINC000024054141 395692698 /nfs/dbraw/zinc/69/26/98/395692698.db2.gz NOZJOCJREKOKDH-UHFFFAOYSA-N 1 2 319.409 0.217 50 0 DCAALO O=S(=O)(c1cccs1)N1CC[NH+](C[C@H](O)C2CC2)CC1 ZINC000085466988 395700867 /nfs/dbraw/zinc/70/08/67/395700867.db2.gz LCQDTENRUHGVGS-LBPRGKRZSA-N 1 2 316.448 0.825 50 0 DCAALO CN(C)c1cc(CNC(=O)N2CCC(C(N)=O)CC2)cc[nH+]1 ZINC000089323002 395710040 /nfs/dbraw/zinc/71/00/40/395710040.db2.gz VVWOOXJMMYNAPQ-UHFFFAOYSA-N 1 2 305.382 0.555 50 0 DCAALO COCc1ccc(C(=O)NCCC[N@@H+]2CCNC(=O)C2)cc1 ZINC000089420325 395711238 /nfs/dbraw/zinc/71/12/38/395711238.db2.gz DVRNNWYAGBKDFW-UHFFFAOYSA-N 1 2 305.378 0.385 50 0 DCAALO COCc1ccc(C(=O)NCCC[N@H+]2CCNC(=O)C2)cc1 ZINC000089420325 395711239 /nfs/dbraw/zinc/71/12/39/395711239.db2.gz DVRNNWYAGBKDFW-UHFFFAOYSA-N 1 2 305.378 0.385 50 0 DCAALO COc1ccccc1CNC(=O)[C@H](C)[NH+]1CCN(C(C)=O)CC1 ZINC000036390071 395723418 /nfs/dbraw/zinc/72/34/18/395723418.db2.gz VVBFWDGYBFSSJC-ZDUSSCGKSA-N 1 2 319.405 0.864 50 0 DCAALO NC(=O)[C@@H]1CN(C(=O)C[NH+]2CCSCC2)c2ccccc2O1 ZINC000040540649 395734398 /nfs/dbraw/zinc/73/43/98/395734398.db2.gz FBACFGNLNRGBPA-ZDUSSCGKSA-N 1 2 321.402 0.315 50 0 DCAALO CCc1nc(C[N@@H+]2CCC[C@@H]([C@@]3(C)NC(=O)N(C)C3=O)C2)no1 ZINC000095402593 395740552 /nfs/dbraw/zinc/74/05/52/395740552.db2.gz QRTYIDNOGKTQPB-MEBBXXQBSA-N 1 2 321.381 0.784 50 0 DCAALO CCc1nc(C[N@H+]2CCC[C@@H]([C@@]3(C)NC(=O)N(C)C3=O)C2)no1 ZINC000095402593 395740555 /nfs/dbraw/zinc/74/05/55/395740555.db2.gz QRTYIDNOGKTQPB-MEBBXXQBSA-N 1 2 321.381 0.784 50 0 DCAALO C[C@H](CCc1cccn1C)NC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000096440120 395753174 /nfs/dbraw/zinc/75/31/74/395753174.db2.gz WYNPVGHFEOUGQP-GDBMZVCRSA-N 1 2 321.469 0.891 50 0 DCAALO C[C@H](CCc1cccn1C)NC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000096440120 395753176 /nfs/dbraw/zinc/75/31/76/395753176.db2.gz WYNPVGHFEOUGQP-GDBMZVCRSA-N 1 2 321.469 0.891 50 0 DCAALO CN1CC[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1=O ZINC000044293738 395755813 /nfs/dbraw/zinc/75/58/13/395755813.db2.gz YORZONRBYKSBRV-ZDUSSCGKSA-N 1 2 302.378 0.599 50 0 DCAALO C[N@@H+]1CC[C@H](NC(=O)Cn2cnnn2)[C@H]1c1ccc(F)c(F)c1 ZINC000108460748 395789862 /nfs/dbraw/zinc/78/98/62/395789862.db2.gz YJZSPVYSNXJXGG-GXTWGEPZSA-N 1 2 322.319 0.513 50 0 DCAALO C[N@H+]1CC[C@H](NC(=O)Cn2cnnn2)[C@H]1c1ccc(F)c(F)c1 ZINC000108460748 395789865 /nfs/dbraw/zinc/78/98/65/395789865.db2.gz YJZSPVYSNXJXGG-GXTWGEPZSA-N 1 2 322.319 0.513 50 0 DCAALO Cc1nc(N2CC[N@H+](Cc3cc(C4CC4)n[nH]3)C[C@H](O)C2)no1 ZINC000097674114 395759589 /nfs/dbraw/zinc/75/95/89/395759589.db2.gz PTZDLYNVJODBCH-ZDUSSCGKSA-N 1 2 318.381 0.662 50 0 DCAALO Cc1nc(N2CC[N@@H+](Cc3cc(C4CC4)n[nH]3)C[C@H](O)C2)no1 ZINC000097674114 395759591 /nfs/dbraw/zinc/75/95/91/395759591.db2.gz PTZDLYNVJODBCH-ZDUSSCGKSA-N 1 2 318.381 0.662 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCCC[C@@H]1CNS(C)(=O)=O ZINC000045802088 395766352 /nfs/dbraw/zinc/76/63/52/395766352.db2.gz SXGUVFNXFKJQLK-SNVBAGLBSA-N 1 2 324.410 0.271 50 0 DCAALO C[C@H](CNC(=O)NCc1cccnc1N(C)C)[NH+]1CCOCC1 ZINC000048251506 395811316 /nfs/dbraw/zinc/81/13/16/395811316.db2.gz CFVSTVOZSZIOLP-CYBMUJFWSA-N 1 2 321.425 0.668 50 0 DCAALO COc1cccc([C@H]2CCCN2C(=O)C[N@H+](C)CC(N)=O)c1 ZINC000052831849 395871084 /nfs/dbraw/zinc/87/10/84/395871084.db2.gz MOFYXQMHSRNYBF-CQSZACIVSA-N 1 2 305.378 0.776 50 0 DCAALO COc1cccc([C@H]2CCCN2C(=O)C[N@@H+](C)CC(N)=O)c1 ZINC000052831849 395871085 /nfs/dbraw/zinc/87/10/85/395871085.db2.gz MOFYXQMHSRNYBF-CQSZACIVSA-N 1 2 305.378 0.776 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccccc1F ZINC000229498823 395874804 /nfs/dbraw/zinc/87/48/04/395874804.db2.gz IHULNDNOFACIOP-IUODEOHRSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccccc1F ZINC000229498823 395874806 /nfs/dbraw/zinc/87/48/06/395874806.db2.gz IHULNDNOFACIOP-IUODEOHRSA-N 1 2 306.341 0.852 50 0 DCAALO Cn1cnnc1[C@@H]1CCCN(c2ncnc3c2C[N@H+](C)CC3)C1 ZINC000065475865 395994632 /nfs/dbraw/zinc/99/46/32/395994632.db2.gz ZTLAPFYSEDSHAR-GFCCVEGCSA-N 1 2 313.409 0.977 50 0 DCAALO Cn1cnnc1[C@@H]1CCCN(c2ncnc3c2C[N@@H+](C)CC3)C1 ZINC000065475865 395994635 /nfs/dbraw/zinc/99/46/35/395994635.db2.gz ZTLAPFYSEDSHAR-GFCCVEGCSA-N 1 2 313.409 0.977 50 0 DCAALO CCn1nc(CO)c2c1CC[N@@H+]([C@@H](C)C(=O)N1CCCC1)C2 ZINC000252509845 396022704 /nfs/dbraw/zinc/02/27/04/396022704.db2.gz YWRGWUCJTFURGL-LBPRGKRZSA-N 1 2 306.410 0.764 50 0 DCAALO CCn1nc(CO)c2c1CC[N@H+]([C@@H](C)C(=O)N1CCCC1)C2 ZINC000252509845 396022707 /nfs/dbraw/zinc/02/27/07/396022707.db2.gz YWRGWUCJTFURGL-LBPRGKRZSA-N 1 2 306.410 0.764 50 0 DCAALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H](NC(=O)C2CCOCC2)C1 ZINC000252548765 396023141 /nfs/dbraw/zinc/02/31/41/396023141.db2.gz QKJAUOLDQSQHNZ-BETUJISGSA-N 1 2 321.425 0.666 50 0 DCAALO Cn1ccnc1C[N@@H+]1CCC[C@H](CCNS(C)(=O)=O)C1 ZINC000067673671 396031061 /nfs/dbraw/zinc/03/10/61/396031061.db2.gz HIJFBXQEOSOCOY-GFCCVEGCSA-N 1 2 300.428 0.571 50 0 DCAALO Cn1ccnc1C[N@H+]1CCC[C@H](CCNS(C)(=O)=O)C1 ZINC000067673671 396031063 /nfs/dbraw/zinc/03/10/63/396031063.db2.gz HIJFBXQEOSOCOY-GFCCVEGCSA-N 1 2 300.428 0.571 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN([C@H](C)c3nc(C)no3)C[C@H]2C)CC1 ZINC000257366475 396046756 /nfs/dbraw/zinc/04/67/56/396046756.db2.gz ZZLMRJKDPZXNCX-LALPHHSUSA-N 1 2 321.425 0.923 50 0 DCAALO O=C(C[N@@H+]1CCC[C@@H](Cn2cncn2)C1)Nc1nncs1 ZINC000069657834 396086166 /nfs/dbraw/zinc/08/61/66/396086166.db2.gz PATIJWRZRVOOBT-SNVBAGLBSA-N 1 2 307.383 0.480 50 0 DCAALO O=C(C[N@H+]1CCC[C@@H](Cn2cncn2)C1)Nc1nncs1 ZINC000069657834 396086170 /nfs/dbraw/zinc/08/61/70/396086170.db2.gz PATIJWRZRVOOBT-SNVBAGLBSA-N 1 2 307.383 0.480 50 0 DCAALO Cc1nnc(NC(=O)C[N@@H+]2CCC[C@@H]2Cn2cncn2)s1 ZINC000069819613 396090887 /nfs/dbraw/zinc/09/08/87/396090887.db2.gz LJWAUUQCQPYCOI-SNVBAGLBSA-N 1 2 307.383 0.541 50 0 DCAALO Cc1nnc(NC(=O)C[N@H+]2CCC[C@@H]2Cn2cncn2)s1 ZINC000069819613 396090892 /nfs/dbraw/zinc/09/08/92/396090892.db2.gz LJWAUUQCQPYCOI-SNVBAGLBSA-N 1 2 307.383 0.541 50 0 DCAALO C[N@H+](Cc1nnnn1C1CC1)[C@H]1CCCN(c2cccnn2)C1 ZINC000070040892 396099271 /nfs/dbraw/zinc/09/92/71/396099271.db2.gz XLFHYRNVGWOFLG-ZDUSSCGKSA-N 1 2 314.397 0.899 50 0 DCAALO C[N@@H+](Cc1nnnn1C1CC1)[C@H]1CCCN(c2cccnn2)C1 ZINC000070040892 396099273 /nfs/dbraw/zinc/09/92/73/396099273.db2.gz XLFHYRNVGWOFLG-ZDUSSCGKSA-N 1 2 314.397 0.899 50 0 DCAALO C[C@@H](C(=O)N1CCCC[C@@H]1Cn1cccn1)[NH+]1CCOCC1 ZINC000071865413 396119562 /nfs/dbraw/zinc/11/95/62/396119562.db2.gz YIWPISJRTFORBK-LSDHHAIUSA-N 1 2 306.410 0.985 50 0 DCAALO CCc1ncc2c(n1)C[N@H+]([C@H](C)C(=O)N1CCOCC1)CC2 ZINC000071880333 396123038 /nfs/dbraw/zinc/12/30/38/396123038.db2.gz UKKGWBPTFWOPRS-GFCCVEGCSA-N 1 2 304.394 0.644 50 0 DCAALO CCc1ncc2c(n1)C[N@@H+]([C@H](C)C(=O)N1CCOCC1)CC2 ZINC000071880333 396123041 /nfs/dbraw/zinc/12/30/41/396123041.db2.gz UKKGWBPTFWOPRS-GFCCVEGCSA-N 1 2 304.394 0.644 50 0 DCAALO CC(C)N1N=C(C(=O)N[C@H]2CCc3[nH+]ccn3C2)CCC1=O ZINC000072271688 396128696 /nfs/dbraw/zinc/12/86/96/396128696.db2.gz OYQGCHQHCLSPGS-NSHDSACASA-N 1 2 303.366 0.701 50 0 DCAALO C[C@@H](C(N)=O)[NH+]1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000069417550 396078270 /nfs/dbraw/zinc/07/82/70/396078270.db2.gz UHEIQUVKTGHHRE-JTQLQIEISA-N 1 2 321.406 0.790 50 0 DCAALO Cc1nc(C)n(C[C@H]2CCC[N@@H+]2Cc2nnnn2C2CC2)n1 ZINC000069493143 396080607 /nfs/dbraw/zinc/08/06/07/396080607.db2.gz BEVVFAQDYSFHQE-CYBMUJFWSA-N 1 2 302.386 0.881 50 0 DCAALO Cc1nc(C)n(C[C@H]2CCC[N@H+]2Cc2nnnn2C2CC2)n1 ZINC000069493143 396080610 /nfs/dbraw/zinc/08/06/10/396080610.db2.gz BEVVFAQDYSFHQE-CYBMUJFWSA-N 1 2 302.386 0.881 50 0 DCAALO CCc1nnc([C@@H]2CN(C(=O)CCCn3cc[nH+]c3)CCO2)[nH]1 ZINC000078888840 396256441 /nfs/dbraw/zinc/25/64/41/396256441.db2.gz IHISPVCFGYBEPF-LBPRGKRZSA-N 1 2 318.381 0.944 50 0 DCAALO CCc1nc([C@@H]2CN(C(=O)CCCn3cc[nH+]c3)CCO2)n[nH]1 ZINC000078888840 396256444 /nfs/dbraw/zinc/25/64/44/396256444.db2.gz IHISPVCFGYBEPF-LBPRGKRZSA-N 1 2 318.381 0.944 50 0 DCAALO COC(=O)c1csc(NC(=O)NCC[NH+]2CCOCC2)c1 ZINC000079110527 396261553 /nfs/dbraw/zinc/26/15/53/396261553.db2.gz JDONBKIVIXFFQW-UHFFFAOYSA-N 1 2 313.379 0.988 50 0 DCAALO Cn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)CO)CC1 ZINC000077357816 396219335 /nfs/dbraw/zinc/21/93/35/396219335.db2.gz OXUWJRRKPANIJG-UHFFFAOYSA-N 1 2 307.398 0.109 50 0 DCAALO CNS(=O)(=O)c1ccc2c(c1)CCN2Cc1c[nH+]cn1C ZINC000191546581 396421183 /nfs/dbraw/zinc/42/11/83/396421183.db2.gz JJUKKTFUPGUTLF-UHFFFAOYSA-N 1 2 306.391 0.891 50 0 DCAALO Cn1cc(Cl)cc1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000192708526 396435881 /nfs/dbraw/zinc/43/58/81/396435881.db2.gz UJGNIYQGYUOXSK-LLVKDONJSA-N 1 2 301.774 0.101 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@@H+]([C@H]2C[C@@H](C)OC2=O)C1 ZINC000299754211 396714434 /nfs/dbraw/zinc/71/44/34/396714434.db2.gz SMHVSYLVBRZBOH-WQAKAFBOSA-N 1 2 322.365 0.505 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+]([C@H]2C[C@@H](C)OC2=O)C1 ZINC000299754211 396714435 /nfs/dbraw/zinc/71/44/35/396714435.db2.gz SMHVSYLVBRZBOH-WQAKAFBOSA-N 1 2 322.365 0.505 50 0 DCAALO CN(Cc1[nH]cc[nH+]1)C(=O)c1cccnc1N1CCOCC1 ZINC000600218249 396759393 /nfs/dbraw/zinc/75/93/93/396759393.db2.gz UDNMDRAKOXQSLK-UHFFFAOYSA-N 1 2 301.350 0.914 50 0 DCAALO Cc1ccc(F)c(C[N@H+]2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1 ZINC000014748093 292117576 /nfs/dbraw/zinc/11/75/76/292117576.db2.gz UJHCALZBEBUWNI-CQSZACIVSA-N 1 2 305.353 0.619 50 0 DCAALO Cc1ccc(F)c(C[N@@H+]2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1 ZINC000014748093 292117577 /nfs/dbraw/zinc/11/75/77/292117577.db2.gz UJHCALZBEBUWNI-CQSZACIVSA-N 1 2 305.353 0.619 50 0 DCAALO Cc1ccc2[nH+]c(Cn3cnc4c3c(=O)n(C)c(=O)n4C)cn2c1 ZINC000007064790 415136412 /nfs/dbraw/zinc/13/64/12/415136412.db2.gz HCYCQWYWXLXVTQ-UHFFFAOYSA-N 1 2 324.344 0.438 50 0 DCAALO CC(C)[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cccs3)CCN2C1=O ZINC000014733427 415148526 /nfs/dbraw/zinc/14/85/26/415148526.db2.gz XOPWLFWWQTZSRT-OLZOCXBDSA-N 1 2 307.419 0.915 50 0 DCAALO CC(C)[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cccs3)CCN2C1=O ZINC000014733427 415148532 /nfs/dbraw/zinc/14/85/32/415148532.db2.gz XOPWLFWWQTZSRT-OLZOCXBDSA-N 1 2 307.419 0.915 50 0 DCAALO CCN(CC)C(=O)C[N@H+](C)CCn1nc2ccccn2c1=O ZINC000045736068 415250433 /nfs/dbraw/zinc/25/04/33/415250433.db2.gz KEKURGMFKLCKCY-UHFFFAOYSA-N 1 2 305.382 0.296 50 0 DCAALO CCN(CC)C(=O)C[N@@H+](C)CCn1nc2ccccn2c1=O ZINC000045736068 415250440 /nfs/dbraw/zinc/25/04/40/415250440.db2.gz KEKURGMFKLCKCY-UHFFFAOYSA-N 1 2 305.382 0.296 50 0 DCAALO C[C@@H]1CN(C(=O)C[NH+]2CCN(c3nccs3)CC2)CCO1 ZINC000044894432 415228717 /nfs/dbraw/zinc/22/87/17/415228717.db2.gz DSWGBTLKOBXDHT-GFCCVEGCSA-N 1 2 310.423 0.512 50 0 DCAALO NS(=O)(=O)c1ccc(N[C@@H]2CCN(c3cccc[nH+]3)C2)nc1 ZINC000342789154 415298660 /nfs/dbraw/zinc/29/86/60/415298660.db2.gz ZVXCTADEMMWVMD-LLVKDONJSA-N 1 2 319.390 0.815 50 0 DCAALO CC[C@H](O)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000095381643 415558541 /nfs/dbraw/zinc/55/85/41/415558541.db2.gz PKGLVORWVWFRAY-HNNXBMFYSA-N 1 2 312.435 0.905 50 0 DCAALO CC[N@H+](C)[C@H](C(=O)O[C@H](C)C(=O)NC(N)=O)c1ccccc1 ZINC000106872489 415652675 /nfs/dbraw/zinc/65/26/75/415652675.db2.gz SMGGKXCBFQDLNG-PWSUYJOCSA-N 1 2 307.350 0.806 50 0 DCAALO CC[N@@H+](C)[C@H](C(=O)O[C@H](C)C(=O)NC(N)=O)c1ccccc1 ZINC000106872489 415652677 /nfs/dbraw/zinc/65/26/77/415652677.db2.gz SMGGKXCBFQDLNG-PWSUYJOCSA-N 1 2 307.350 0.806 50 0 DCAALO CN(C)c1ncc(C[N@@H+]2CCC[C@@H](CS(C)(=O)=O)C2)cn1 ZINC000216266630 416327418 /nfs/dbraw/zinc/32/74/18/416327418.db2.gz PTBOVIBHUXQYIU-GFCCVEGCSA-N 1 2 312.439 0.799 50 0 DCAALO CN(C)c1ncc(C[N@H+]2CCC[C@@H](CS(C)(=O)=O)C2)cn1 ZINC000216266630 416327419 /nfs/dbraw/zinc/32/74/19/416327419.db2.gz PTBOVIBHUXQYIU-GFCCVEGCSA-N 1 2 312.439 0.799 50 0 DCAALO COCCc1noc([C@@H]2CCCC[N@@H+]2CCn2cc[nH]c2=O)n1 ZINC000243892571 416330484 /nfs/dbraw/zinc/33/04/84/416330484.db2.gz AIZZSVBFMVMCQH-LBPRGKRZSA-N 1 2 321.381 0.976 50 0 DCAALO COCCc1noc([C@@H]2CCCC[N@H+]2CCn2cc[nH]c2=O)n1 ZINC000243892571 416330485 /nfs/dbraw/zinc/33/04/85/416330485.db2.gz AIZZSVBFMVMCQH-LBPRGKRZSA-N 1 2 321.381 0.976 50 0 DCAALO O=C(CN1C(=O)CCC1=O)N1CCC[C@H](Oc2cc[nH+]cc2)C1 ZINC000575605551 417539750 /nfs/dbraw/zinc/53/97/50/417539750.db2.gz KTWNIDHOSCUJTF-ZDUSSCGKSA-N 1 2 317.345 0.600 50 0 DCAALO O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)C1(Cn2cc[nH+]c2)CC1 ZINC000091664973 295567162 /nfs/dbraw/zinc/56/71/62/295567162.db2.gz ARPOLXSYQLLGNY-BETUJISGSA-N 1 2 305.378 0.398 50 0 DCAALO O=c1oc2ccccc2n1CC[N@@H+]1CCN2C(=O)OC[C@@H]2C1 ZINC000670464126 547098615 /nfs/dbraw/zinc/09/86/15/547098615.db2.gz AEVFAORKIGSJQP-NSHDSACASA-N 1 2 303.318 0.731 50 0 DCAALO O=c1oc2ccccc2n1CC[N@H+]1CCN2C(=O)OC[C@@H]2C1 ZINC000670464126 547098620 /nfs/dbraw/zinc/09/86/20/547098620.db2.gz AEVFAORKIGSJQP-NSHDSACASA-N 1 2 303.318 0.731 50 0 DCAALO C[N@@H+]1C[C@@H](NC(=O)c2ccc(-n3cc[nH+]c3)cc2)C[C@H]1C(=O)[O-] ZINC000426503616 661606735 /nfs/dbraw/zinc/60/67/35/661606735.db2.gz VQUZMGIZBFILEG-JSGCOSHPSA-N 1 2 314.345 0.759 50 0 DCAALO C[N@H+]1C[C@@H](NC(=O)c2ccc(-n3cc[nH+]c3)cc2)C[C@H]1C(=O)[O-] ZINC000426503616 661606737 /nfs/dbraw/zinc/60/67/37/661606737.db2.gz VQUZMGIZBFILEG-JSGCOSHPSA-N 1 2 314.345 0.759 50 0 DCAALO O=C(Cn1nnnc1C[NH+]1CCCCCC1)NC[C@@H]1CCCO1 ZINC000015074353 685050305 /nfs/dbraw/zinc/05/03/05/685050305.db2.gz URMZDKSRYOBZMR-ZDUSSCGKSA-N 1 2 322.413 0.344 50 0 DCAALO Cc1nnc(C[NH+]2CCC3(CCC(=O)N(CCCO)C3)CC2)[nH]1 ZINC000091745292 685106028 /nfs/dbraw/zinc/10/60/28/685106028.db2.gz IXTWBLAGGGVEJJ-UHFFFAOYSA-N 1 2 321.425 0.700 50 0 DCAALO Cc1[nH]c(CN(CCO)C(=O)CCCN2CCCC2=O)c[nH+]1 ZINC001704312052 1179969394 /nfs/dbraw/zinc/96/93/94/1179969394.db2.gz YCJFNTTXXSVKHK-UHFFFAOYSA-N 1 2 308.382 0.442 50 0 DCAALO Cc1[nH]cc(CN(CCO)C(=O)CCCN2CCCC2=O)[nH+]1 ZINC001704312052 1179969399 /nfs/dbraw/zinc/96/93/99/1179969399.db2.gz YCJFNTTXXSVKHK-UHFFFAOYSA-N 1 2 308.382 0.442 50 0 DCAALO CC(=O)N1CCO[C@@H](CNc2[nH+]c(C)c(C)cc2C(N)=O)C1 ZINC001704336300 1179977187 /nfs/dbraw/zinc/97/71/87/1179977187.db2.gz FQCKWLSBGPFGBA-LBPRGKRZSA-N 1 2 306.366 0.457 50 0 DCAALO C[N@@H+]1CCC[C@]2(CO)CCN(C(=O)c3[nH]ncc3Cl)C[C@@H]12 ZINC001704335584 1179978058 /nfs/dbraw/zinc/97/80/58/1179978058.db2.gz BTEPARBEXYEFIJ-BXUZGUMPSA-N 1 2 312.801 0.982 50 0 DCAALO C[N@H+]1CCC[C@]2(CO)CCN(C(=O)c3[nH]ncc3Cl)C[C@@H]12 ZINC001704335584 1179978063 /nfs/dbraw/zinc/97/80/63/1179978063.db2.gz BTEPARBEXYEFIJ-BXUZGUMPSA-N 1 2 312.801 0.982 50 0 DCAALO Cc1ccc(=O)n(CC2CN(c3[nH+]cnc4c3cnn4C)C2)n1 ZINC000585603068 768081905 /nfs/dbraw/zinc/08/19/05/768081905.db2.gz HAUMGXWDCRNWEP-UHFFFAOYSA-N 1 2 311.349 0.365 50 0 DCAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1coc2cccc(O)c21 ZINC000585131866 766292763 /nfs/dbraw/zinc/29/27/63/766292763.db2.gz INIRFRRIRGEUAN-NSHDSACASA-N 1 2 320.345 0.561 50 0 DCAALO Cc1[nH]nc2c1CN(c1nc(N3CC[C@@H](O)C3)cc[nH+]1)CC2 ZINC001506424319 1017266183 /nfs/dbraw/zinc/26/61/83/1017266183.db2.gz ZUPWPTYFPNFWMG-LLVKDONJSA-N 1 2 300.366 0.642 50 0 DCAALO Cc1n[nH]c2c1CN(c1nc(N3CC[C@@H](O)C3)cc[nH+]1)CC2 ZINC001506424319 1017266188 /nfs/dbraw/zinc/26/61/88/1017266188.db2.gz ZUPWPTYFPNFWMG-LLVKDONJSA-N 1 2 300.366 0.642 50 0 DCAALO COC[C@H]1CCCN(S(=O)(=O)NCCCn2cc[nH+]c2)C1 ZINC001506427314 1017269366 /nfs/dbraw/zinc/26/93/66/1017269366.db2.gz LXEWODKPHDBNOW-ZDUSSCGKSA-N 1 2 316.427 0.466 50 0 DCAALO COc1cc(N2CCC(c3nnc(CO)n3C)CC2)nc(N)[nH+]1 ZINC001506402431 1017255736 /nfs/dbraw/zinc/25/57/36/1017255736.db2.gz NCCCPINEFTXNRZ-UHFFFAOYSA-N 1 2 319.369 0.072 50 0 DCAALO Cn1cc(CC[N@@H+]2CCO[C@H](CNc3cccnn3)C2)cn1 ZINC000078894053 185124029 /nfs/dbraw/zinc/12/40/29/185124029.db2.gz WGBXNTPUIUCMFM-CQSZACIVSA-N 1 2 302.382 0.566 50 0 DCAALO Cn1cc(CC[N@H+]2CCO[C@H](CNc3cccnn3)C2)cn1 ZINC000078894053 185124031 /nfs/dbraw/zinc/12/40/31/185124031.db2.gz WGBXNTPUIUCMFM-CQSZACIVSA-N 1 2 302.382 0.566 50 0 DCAALO Cc1cc(C)cc(OCC(=O)N2CCC[N@H+](CC(N)=O)CC2)c1 ZINC000071829379 191030860 /nfs/dbraw/zinc/03/08/60/191030860.db2.gz JYPKBXMNCZEPHT-UHFFFAOYSA-N 1 2 319.405 0.702 50 0 DCAALO Cc1cc(C)cc(OCC(=O)N2CCC[N@@H+](CC(N)=O)CC2)c1 ZINC000071829379 191030862 /nfs/dbraw/zinc/03/08/62/191030862.db2.gz JYPKBXMNCZEPHT-UHFFFAOYSA-N 1 2 319.405 0.702 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(OC)c1 ZINC000072156843 191060296 /nfs/dbraw/zinc/06/02/96/191060296.db2.gz DOGBGYQAHHWDLF-GFCCVEGCSA-N 1 2 321.377 0.140 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(OC)c1 ZINC000072156843 191060299 /nfs/dbraw/zinc/06/02/99/191060299.db2.gz DOGBGYQAHHWDLF-GFCCVEGCSA-N 1 2 321.377 0.140 50 0 DCAALO O[C@H]1CN(c2nc(-c3ccccc3)no2)C[C@@H]1[NH+]1CCOCC1 ZINC000072172864 191070009 /nfs/dbraw/zinc/07/00/09/191070009.db2.gz MTHOQBXVTGEUPR-KBPBESRZSA-N 1 2 316.361 0.618 50 0 DCAALO Cn1cnnc1SCC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000171016680 197865903 /nfs/dbraw/zinc/86/59/03/197865903.db2.gz DLTXWEIKTDKSDB-UHFFFAOYSA-N 1 2 316.390 0.914 50 0 DCAALO O=[S@](CC[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1 ZINC000072253386 191087833 /nfs/dbraw/zinc/08/78/33/191087833.db2.gz LHCXILIVVDTNIW-FPTDNZKUSA-N 1 2 320.418 0.787 50 0 DCAALO O=[S@](CC[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1 ZINC000072253386 191087834 /nfs/dbraw/zinc/08/78/34/191087834.db2.gz LHCXILIVVDTNIW-FPTDNZKUSA-N 1 2 320.418 0.787 50 0 DCAALO CCCNC(=O)CCNc1cc(N2CCC[C@H]2CO)nc[nH+]1 ZINC000072276159 191098384 /nfs/dbraw/zinc/09/83/84/191098384.db2.gz HZQSMWUNFMTVHF-LBPRGKRZSA-N 1 2 307.398 0.766 50 0 DCAALO CCCNC(=O)CCNc1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000072276159 191098386 /nfs/dbraw/zinc/09/83/86/191098386.db2.gz HZQSMWUNFMTVHF-LBPRGKRZSA-N 1 2 307.398 0.766 50 0 DCAALO C[N@H+](CC(=O)N1CC[C@]2(C1)CCCNC2=O)Cc1cccnc1 ZINC000091664121 193087062 /nfs/dbraw/zinc/08/70/62/193087062.db2.gz YVSKFWDEWATLOO-KRWDZBQOSA-N 1 2 316.405 0.642 50 0 DCAALO C[N@@H+](CC(=O)N1CC[C@]2(C1)CCCNC2=O)Cc1cccnc1 ZINC000091664121 193087063 /nfs/dbraw/zinc/08/70/63/193087063.db2.gz YVSKFWDEWATLOO-KRWDZBQOSA-N 1 2 316.405 0.642 50 0 DCAALO COCCNC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000016341021 182041051 /nfs/dbraw/zinc/04/10/51/182041051.db2.gz LZXYLIVMLLDDJO-UHFFFAOYSA-N 1 2 308.378 0.825 50 0 DCAALO COCCNC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000016341021 182041053 /nfs/dbraw/zinc/04/10/53/182041053.db2.gz LZXYLIVMLLDDJO-UHFFFAOYSA-N 1 2 308.378 0.825 50 0 DCAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](CCO)CC1 ZINC000019973750 182172435 /nfs/dbraw/zinc/17/24/35/182172435.db2.gz HJDMFRUBGVKLQZ-UHFFFAOYSA-N 1 2 304.799 0.639 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000021346348 182272595 /nfs/dbraw/zinc/27/25/95/182272595.db2.gz FBTLBMVRGXSPAM-AWEZNQCLSA-N 1 2 317.389 0.488 50 0 DCAALO CCOC(=O)c1cccc(OC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000023624281 182364640 /nfs/dbraw/zinc/36/46/40/182364640.db2.gz JMQNWYFHPWBBJG-CQSZACIVSA-N 1 2 309.362 0.935 50 0 DCAALO C[C@@H](CNS(=O)(=O)N1CCC(C)CC1)[NH+]1CCOCC1 ZINC000040510943 183086722 /nfs/dbraw/zinc/08/67/22/183086722.db2.gz JCVKCLMKXRKHNS-ZDUSSCGKSA-N 1 2 305.444 0.273 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCCO)CC2)cc1C ZINC000041563963 183202833 /nfs/dbraw/zinc/20/28/33/183202833.db2.gz PJSSYGOUFZXNCH-UHFFFAOYSA-N 1 2 312.435 0.992 50 0 DCAALO CS(=O)(=O)Cc1ccc(C(=O)NCCn2cc[nH+]c2)cc1 ZINC000043947093 183390347 /nfs/dbraw/zinc/39/03/47/183390347.db2.gz ZBPNMGQJEAAQHT-UHFFFAOYSA-N 1 2 307.375 0.858 50 0 DCAALO C[C@@H]1CC(=O)c2cc(C(=O)N3CC[NH+](C)CC3)c(=O)[nH]c2C1 ZINC000061720707 296272523 /nfs/dbraw/zinc/27/25/23/296272523.db2.gz BPLQIRDAMFSVMX-JTQLQIEISA-N 1 2 303.362 0.528 50 0 DCAALO Cc1ccccc1S(=O)(=O)N1CCN=C1N1CC[NH+](C)CC1 ZINC000064929857 184306333 /nfs/dbraw/zinc/30/63/33/184306333.db2.gz SGAQPVFXLUCVBN-UHFFFAOYSA-N 1 2 322.434 0.603 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)CCn2nc(C)c(C)c2C)C[N@@H+]1C ZINC000065382413 184332339 /nfs/dbraw/zinc/33/23/39/184332339.db2.gz RWUVAFRQHCZPEN-KGLIPLIRSA-N 1 2 322.409 0.560 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)CCn2nc(C)c(C)c2C)C[N@H+]1C ZINC000065382413 184332340 /nfs/dbraw/zinc/33/23/40/184332340.db2.gz RWUVAFRQHCZPEN-KGLIPLIRSA-N 1 2 322.409 0.560 50 0 DCAALO CCCOCC[NH+]1CCN(C(=O)c2cnn3ccn(C)c23)CC1 ZINC000065451303 184346867 /nfs/dbraw/zinc/34/68/67/184346867.db2.gz HLZBMUZFJHKSKV-UHFFFAOYSA-N 1 2 319.409 0.857 50 0 DCAALO CCOc1ncnc2c1C[N@H+](CCCC(=O)NC(N)=O)CC2 ZINC000065458013 184348294 /nfs/dbraw/zinc/34/82/94/184348294.db2.gz MQLBOFDUVKUTCA-UHFFFAOYSA-N 1 2 307.354 0.209 50 0 DCAALO CCOc1ncnc2c1C[N@@H+](CCCC(=O)NC(N)=O)CC2 ZINC000065458013 184348296 /nfs/dbraw/zinc/34/82/96/184348296.db2.gz MQLBOFDUVKUTCA-UHFFFAOYSA-N 1 2 307.354 0.209 50 0 DCAALO CS(=O)(=O)NC[C@@H]1CCCC[N@@H+]1CC(=O)NC1CCCC1 ZINC000065576836 184368294 /nfs/dbraw/zinc/36/82/94/184368294.db2.gz QUBCOGNMHNVHSH-ZDUSSCGKSA-N 1 2 317.455 0.449 50 0 DCAALO CS(=O)(=O)NC[C@@H]1CCCC[N@H+]1CC(=O)NC1CCCC1 ZINC000065576836 184368296 /nfs/dbraw/zinc/36/82/96/184368296.db2.gz QUBCOGNMHNVHSH-ZDUSSCGKSA-N 1 2 317.455 0.449 50 0 DCAALO CNC(=O)C1CCN(C(=O)NCc2ccc[nH+]c2N(C)C)CC1 ZINC000065614006 184374387 /nfs/dbraw/zinc/37/43/87/184374387.db2.gz BXTLSYIDOOFMLC-UHFFFAOYSA-N 1 2 319.409 0.815 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 ZINC000106032708 257273025 /nfs/dbraw/zinc/27/30/25/257273025.db2.gz XGMJUDBASGDPBM-UHFFFAOYSA-N 1 2 301.350 0.479 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cnc(-c2ccccn2)nc1 ZINC000426739623 257243178 /nfs/dbraw/zinc/24/31/78/257243178.db2.gz FAMQCNUHWZDTMK-UHFFFAOYSA-N 1 2 313.361 0.601 50 0 DCAALO CSCC(=O)N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O ZINC000426382728 257252138 /nfs/dbraw/zinc/25/21/38/257252138.db2.gz NYNAMVRRXXSCCL-GHMZBOCLSA-N 1 2 301.437 0.558 50 0 DCAALO CSCC(=O)N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O ZINC000426382728 257252140 /nfs/dbraw/zinc/25/21/40/257252140.db2.gz NYNAMVRRXXSCCL-GHMZBOCLSA-N 1 2 301.437 0.558 50 0 DCAALO O[C@H](CN1CC[NH+](C[C@@H](O)C(F)(F)F)CC1)C(F)(F)F ZINC000020218996 257268921 /nfs/dbraw/zinc/26/89/21/257268921.db2.gz RKHWNUJKWCLCQP-HTQZYQBOSA-N 1 2 310.238 0.450 50 0 DCAALO O[C@@]1(c2cn[nH]n2)CC[N@H+](Cc2ncnn2-c2ccccc2)C1 ZINC000284854988 131115720 /nfs/dbraw/zinc/11/57/20/131115720.db2.gz QRWAXWLSRJEKTJ-HNNXBMFYSA-N 1 2 311.349 0.479 50 0 DCAALO O[C@@]1(c2cn[nH]n2)CC[N@@H+](Cc2ncnn2-c2ccccc2)C1 ZINC000284854988 131115722 /nfs/dbraw/zinc/11/57/22/131115722.db2.gz QRWAXWLSRJEKTJ-HNNXBMFYSA-N 1 2 311.349 0.479 50 0 DCAALO CCOC(=O)c1nnn(-c2nonc2N)c1C[NH+](CC)CC ZINC000000049017 395679679 /nfs/dbraw/zinc/67/96/79/395679679.db2.gz IYBJLGBQSOUVMG-UHFFFAOYSA-N 1 2 309.330 0.251 50 0 DCAALO C[C@@H](Sc1ccccn1)C(=O)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000089478599 395712178 /nfs/dbraw/zinc/71/21/78/395712178.db2.gz MMKXNMGCGGRGMO-CHWSQXEVSA-N 1 2 306.435 0.678 50 0 DCAALO Cn1c2[nH]c(CCc3[nH]c4ccccc4[nH+]3)nc2c(=O)[nH]c1=O ZINC000089741530 395714449 /nfs/dbraw/zinc/71/44/49/395714449.db2.gz WJRDDNCLYMBKDG-UHFFFAOYSA-N 1 2 310.317 0.611 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(Cc2[nH+]ccn2C)C1 ZINC000089718337 395714521 /nfs/dbraw/zinc/71/45/21/395714521.db2.gz CWRVOGWFHPTDTL-ZDUSSCGKSA-N 1 2 318.381 0.735 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@H]1CC[N@@H+](Cc2nccn2C)C1 ZINC000089718337 395714522 /nfs/dbraw/zinc/71/45/22/395714522.db2.gz CWRVOGWFHPTDTL-ZDUSSCGKSA-N 1 2 318.381 0.735 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@H]1CC[N@H+](Cc2nccn2C)C1 ZINC000089718337 395714523 /nfs/dbraw/zinc/71/45/23/395714523.db2.gz CWRVOGWFHPTDTL-ZDUSSCGKSA-N 1 2 318.381 0.735 50 0 DCAALO O=C(Cn1cc[nH+]c1)NC[C@H](O)COc1ccc(F)c(F)c1 ZINC000089769928 395714961 /nfs/dbraw/zinc/71/49/61/395714961.db2.gz WIOJOFFLLGPKCV-JTQLQIEISA-N 1 2 311.288 0.717 50 0 DCAALO CC[NH+]1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1 ZINC000035784159 395722010 /nfs/dbraw/zinc/72/20/10/395722010.db2.gz URVSYXLIYCYUNM-UHFFFAOYSA-N 1 2 303.409 0.173 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1ccccc1OCC(N)=O ZINC000046888366 395782353 /nfs/dbraw/zinc/78/23/53/395782353.db2.gz JHGKTVSRFYFLKW-GFCCVEGCSA-N 1 2 321.377 0.001 50 0 DCAALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3nnc(C)o3)C[C@@H]2C)CC1 ZINC000107058249 395784476 /nfs/dbraw/zinc/78/44/76/395784476.db2.gz DOSFRJLIXYJCDD-FZMZJTMJSA-N 1 2 307.398 0.362 50 0 DCAALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3ncc(C)o3)C[C@@H]2C)CC1 ZINC000107058139 395784754 /nfs/dbraw/zinc/78/47/54/395784754.db2.gz UGRHNRTYNZKHCB-WFASDCNBSA-N 1 2 306.410 0.967 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)N1CCN(c2cnccn2)CC1 ZINC000047027547 395786230 /nfs/dbraw/zinc/78/62/30/395786230.db2.gz WVUCYEXDADZYFQ-ZDUSSCGKSA-N 1 2 315.381 0.593 50 0 DCAALO O=C([C@@H]1CCC(=O)NC(=O)N1)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000097570935 395758614 /nfs/dbraw/zinc/75/86/14/395758614.db2.gz CETOQINABSSNQM-JTQLQIEISA-N 1 2 305.338 0.104 50 0 DCAALO CCN1C(=O)C[C@H]([NH+]2CCN(c3ccc(Cl)nn3)CC2)C1=O ZINC000101744566 395767068 /nfs/dbraw/zinc/76/70/68/395767068.db2.gz QJJCGFNYIJVRJX-JTQLQIEISA-N 1 2 323.784 0.399 50 0 DCAALO CN(C[C@@H]1CCCC[C@@H]1O)C(=O)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000195555403 395831616 /nfs/dbraw/zinc/83/16/16/395831616.db2.gz FPZNLTJOYRMHSN-ZNMIVQPWSA-N 1 2 310.442 0.179 50 0 DCAALO CCCCNc1cc(N2CCN(C(=O)COC)CC2)nc(N)[nH+]1 ZINC000225538564 395861488 /nfs/dbraw/zinc/86/14/88/395861488.db2.gz CGGAFUQWGJNZNV-UHFFFAOYSA-N 1 2 322.413 0.566 50 0 DCAALO CCCCNc1cc(N2CCN(C(=O)COC)CC2)[nH+]c(N)n1 ZINC000225538564 395861490 /nfs/dbraw/zinc/86/14/90/395861490.db2.gz CGGAFUQWGJNZNV-UHFFFAOYSA-N 1 2 322.413 0.566 50 0 DCAALO CC(C)S(=O)(=O)NC[C@H]1CCC[N@@H+]([C@H]2C[C@@H](C)OC2=O)C1 ZINC000051101049 395844538 /nfs/dbraw/zinc/84/45/38/395844538.db2.gz VFNOCBMKPASBTH-UPJWGTAASA-N 1 2 318.439 0.730 50 0 DCAALO CC(C)S(=O)(=O)NC[C@H]1CCC[N@H+]([C@H]2C[C@@H](C)OC2=O)C1 ZINC000051101049 395844540 /nfs/dbraw/zinc/84/45/40/395844540.db2.gz VFNOCBMKPASBTH-UPJWGTAASA-N 1 2 318.439 0.730 50 0 DCAALO O=C(CN1CSCC1=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000054485667 395901302 /nfs/dbraw/zinc/90/13/02/395901302.db2.gz AQJIBOMMQJHFJE-UHFFFAOYSA-N 1 2 320.418 0.259 50 0 DCAALO C[C@@H]1CN(C(=O)COC[C@H]2CCCO2)C[C@@H]1[NH+]1CCOCC1 ZINC000229303810 395873928 /nfs/dbraw/zinc/87/39/28/395873928.db2.gz GLBXSURCQBMNLL-KFWWJZLASA-N 1 2 312.410 0.361 50 0 DCAALO COCCNC(=O)N1CC[NH+](Cc2ccc(OC)nc2)CC1 ZINC000065267235 395991628 /nfs/dbraw/zinc/99/16/28/395991628.db2.gz LLMVTIHPUAZALE-UHFFFAOYSA-N 1 2 308.382 0.564 50 0 DCAALO CN(CCc1ccccn1)c1[nH+]cccc1CNC(=O)C(N)=O ZINC000067772392 396033197 /nfs/dbraw/zinc/03/31/97/396033197.db2.gz HFZFFDRXJOCTEG-UHFFFAOYSA-N 1 2 313.361 0.257 50 0 DCAALO CCCc1nc(C[N@@H+]2CCC[C@@H]([C@]3(C)NC(=O)NC3=O)C2)no1 ZINC000257366190 396047025 /nfs/dbraw/zinc/04/70/25/396047025.db2.gz MNNRTRZWZZYFDQ-BMIGLBTASA-N 1 2 321.381 0.832 50 0 DCAALO CCCc1nc(C[N@H+]2CCC[C@@H]([C@]3(C)NC(=O)NC3=O)C2)no1 ZINC000257366190 396047028 /nfs/dbraw/zinc/04/70/28/396047028.db2.gz MNNRTRZWZZYFDQ-BMIGLBTASA-N 1 2 321.381 0.832 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN([C@@H](C)c3nc(C)no3)C[C@H]2C)CC1 ZINC000257366476 396047134 /nfs/dbraw/zinc/04/71/34/396047134.db2.gz ZZLMRJKDPZXNCX-TYNCELHUSA-N 1 2 321.425 0.923 50 0 DCAALO CN(C[C@H](O)C[NH+]1CCOCC1)c1noc(-c2ccccc2)n1 ZINC000157910813 396064011 /nfs/dbraw/zinc/06/40/11/396064011.db2.gz KWEJWYJEHLTWOQ-AWEZNQCLSA-N 1 2 318.377 0.866 50 0 DCAALO CC(C)=CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000069841269 396092427 /nfs/dbraw/zinc/09/24/27/396092427.db2.gz KPZQPNVESYWXJW-OLZOCXBDSA-N 1 2 300.424 0.720 50 0 DCAALO Cc1csc(=O)n1CCC(=O)OCC[N@H+]1CCOC[C@@H]1C ZINC000170616647 396096089 /nfs/dbraw/zinc/09/60/89/396096089.db2.gz OHEWUODKHKICSV-NSHDSACASA-N 1 2 314.407 0.872 50 0 DCAALO Cc1csc(=O)n1CCC(=O)OCC[N@@H+]1CCOC[C@@H]1C ZINC000170616647 396096093 /nfs/dbraw/zinc/09/60/93/396096093.db2.gz OHEWUODKHKICSV-NSHDSACASA-N 1 2 314.407 0.872 50 0 DCAALO C[N@H+](Cc1nnnn1C1CC1)[C@@H]1CCCN(c2cccnn2)C1 ZINC000070040891 396098876 /nfs/dbraw/zinc/09/88/76/396098876.db2.gz XLFHYRNVGWOFLG-CYBMUJFWSA-N 1 2 314.397 0.899 50 0 DCAALO C[N@@H+](Cc1nnnn1C1CC1)[C@@H]1CCCN(c2cccnn2)C1 ZINC000070040891 396098880 /nfs/dbraw/zinc/09/88/80/396098880.db2.gz XLFHYRNVGWOFLG-CYBMUJFWSA-N 1 2 314.397 0.899 50 0 DCAALO Cc1nc(CN2CCC[C@@H]([N@H+](C)CCS(C)(=O)=O)C2)no1 ZINC000071876925 396121069 /nfs/dbraw/zinc/12/10/69/396121069.db2.gz TXNCQHBLMNOAKC-GFCCVEGCSA-N 1 2 316.427 0.319 50 0 DCAALO Cc1nc(CN2CCC[C@@H]([N@@H+](C)CCS(C)(=O)=O)C2)no1 ZINC000071876925 396121071 /nfs/dbraw/zinc/12/10/71/396121071.db2.gz TXNCQHBLMNOAKC-GFCCVEGCSA-N 1 2 316.427 0.319 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1F ZINC000071876593 396121769 /nfs/dbraw/zinc/12/17/69/396121769.db2.gz FJYQBIVXOYXEIO-SWLSCSKDSA-N 1 2 324.331 0.991 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1F ZINC000071876593 396121772 /nfs/dbraw/zinc/12/17/72/396121772.db2.gz FJYQBIVXOYXEIO-SWLSCSKDSA-N 1 2 324.331 0.991 50 0 DCAALO CCc1ncc2c(n1)C[N@@H+](CCN1C(=O)NC(C)(C)C1=O)CC2 ZINC000071880363 396122684 /nfs/dbraw/zinc/12/26/84/396122684.db2.gz ZIFMWKQQRRXPRQ-UHFFFAOYSA-N 1 2 317.393 0.728 50 0 DCAALO CCc1ncc2c(n1)C[N@H+](CCN1C(=O)NC(C)(C)C1=O)CC2 ZINC000071880363 396122689 /nfs/dbraw/zinc/12/26/89/396122689.db2.gz ZIFMWKQQRRXPRQ-UHFFFAOYSA-N 1 2 317.393 0.728 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccc(C)nc2)CC1 ZINC000071882007 396122815 /nfs/dbraw/zinc/12/28/15/396122815.db2.gz MRFVAFYLIGFAEF-OAHLLOKOSA-N 1 2 307.394 0.545 50 0 DCAALO CN(C)S(=O)(=O)CCC[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072255164 396128297 /nfs/dbraw/zinc/12/82/97/396128297.db2.gz MGGUPPAMTZUNDQ-LBPRGKRZSA-N 1 2 300.428 0.871 50 0 DCAALO CN(C)S(=O)(=O)CCC[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072255164 396128299 /nfs/dbraw/zinc/12/82/99/396128299.db2.gz MGGUPPAMTZUNDQ-LBPRGKRZSA-N 1 2 300.428 0.871 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)COCc1nc(C)no1)C2 ZINC000072284665 396129812 /nfs/dbraw/zinc/12/98/12/396129812.db2.gz AABVMYVYVSAMOJ-LLVKDONJSA-N 1 2 305.338 0.531 50 0 DCAALO CCc1noc([C@@H](C)N2CC[NH+](CCN3CCCC3=O)CC2)n1 ZINC000069443498 396078600 /nfs/dbraw/zinc/07/86/00/396078600.db2.gz YRRCCLCHALRRMZ-CYBMUJFWSA-N 1 2 321.425 0.933 50 0 DCAALO Cc1ncc2c(n1)C[N@@H+](CCN1C(=O)NC(C)(C)C1=O)CC2 ZINC000069568426 396082920 /nfs/dbraw/zinc/08/29/20/396082920.db2.gz VCPPYNKUZYFJHX-UHFFFAOYSA-N 1 2 303.366 0.474 50 0 DCAALO Cc1ncc2c(n1)C[N@H+](CCN1C(=O)NC(C)(C)C1=O)CC2 ZINC000069568426 396082923 /nfs/dbraw/zinc/08/29/23/396082923.db2.gz VCPPYNKUZYFJHX-UHFFFAOYSA-N 1 2 303.366 0.474 50 0 DCAALO O=C1[C@H]([NH2+]Cc2nnc3n2CCCC3)CCN1CC(F)(F)F ZINC000076046763 396193242 /nfs/dbraw/zinc/19/32/42/396193242.db2.gz INEHEDYQRWHRTA-SECBINFHSA-N 1 2 317.315 0.867 50 0 DCAALO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CCO[C@H](CCc2ccccc2)C1 ZINC000186047757 396339967 /nfs/dbraw/zinc/33/99/67/396339967.db2.gz IHPQWICKQDCEBF-GXTWGEPZSA-N 1 2 305.378 0.903 50 0 DCAALO C[C@@H](C(=O)NC(N)=O)[N@H+]1CCO[C@H](CCc2ccccc2)C1 ZINC000186047757 396339969 /nfs/dbraw/zinc/33/99/69/396339969.db2.gz IHPQWICKQDCEBF-GXTWGEPZSA-N 1 2 305.378 0.903 50 0 DCAALO Cc1cc(CNC(=O)NCCNS(C)(=O)=O)c[nH+]c1C ZINC000584885772 396632059 /nfs/dbraw/zinc/63/20/59/396632059.db2.gz CJRNWBXHSOIBQQ-UHFFFAOYSA-N 1 2 300.384 0.047 50 0 DCAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1c[nH]c2cc(C)nn2c1=O ZINC000584886549 396632107 /nfs/dbraw/zinc/63/21/07/396632107.db2.gz VYESGKQOHFJPRU-LLVKDONJSA-N 1 2 314.349 0.736 50 0 DCAALO Cc1cc(C)c(CNC(=O)N2CCO[C@@H](C(=O)N(C)C)C2)c[nH+]1 ZINC000584902787 396637235 /nfs/dbraw/zinc/63/72/35/396637235.db2.gz SVBOFPDIYXQTSZ-CQSZACIVSA-N 1 2 320.393 0.697 50 0 DCAALO C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@H]1[NH+]1CCOCC1 ZINC000076052497 286919153 /nfs/dbraw/zinc/91/91/53/286919153.db2.gz GLBXSURCQBMNLL-QLFBSQMISA-N 1 2 312.410 0.361 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCC(N)=O)CC2)cc1 ZINC000025426745 415161364 /nfs/dbraw/zinc/16/13/64/415161364.db2.gz HRFSBAJQIGWLQQ-UHFFFAOYSA-N 1 2 311.407 0.177 50 0 DCAALO CCn1c(C[N@@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000004225204 415128314 /nfs/dbraw/zinc/12/83/14/415128314.db2.gz ZQBVSWOJRYBZBV-NSHDSACASA-N 1 2 319.409 0.828 50 0 DCAALO CCn1c(C[N@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000004225204 415128319 /nfs/dbraw/zinc/12/83/19/415128319.db2.gz ZQBVSWOJRYBZBV-NSHDSACASA-N 1 2 319.409 0.828 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1cnn(C)c1-n1cccc1 ZINC000044940309 415234902 /nfs/dbraw/zinc/23/49/02/415234902.db2.gz YPEVIEPLTOBFEE-ZDUSSCGKSA-N 1 2 317.393 0.661 50 0 DCAALO C[C@H](C(=O)NCc1ccc(Cn2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000044955432 415238814 /nfs/dbraw/zinc/23/88/14/415238814.db2.gz WUCDGBJYCDGBIY-GFCCVEGCSA-N 1 2 321.402 0.981 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)NCCc2ccc(F)cc2)CC1 ZINC000047672038 415280570 /nfs/dbraw/zinc/28/05/70/415280570.db2.gz KQYOOEVYRNGULP-UHFFFAOYSA-N 1 2 322.384 0.571 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)NCCc2ccc(F)cc2)CC1 ZINC000047672038 415280577 /nfs/dbraw/zinc/28/05/77/415280577.db2.gz KQYOOEVYRNGULP-UHFFFAOYSA-N 1 2 322.384 0.571 50 0 DCAALO Cc1cccc2[nH+]c(CNS(=O)(=O)c3cnn(C)c3)cn21 ZINC000068944214 415397588 /nfs/dbraw/zinc/39/75/88/415397588.db2.gz WQTSWIDUFIWLQN-UHFFFAOYSA-N 1 2 305.363 0.855 50 0 DCAALO Cn1ncc2c1nc(N1CCO[C@H](c3nccs3)C1)[nH+]c2N ZINC000276264948 415459005 /nfs/dbraw/zinc/45/90/05/415459005.db2.gz NIXANOPUHRXRQD-VIFPVBQESA-N 1 2 317.378 0.980 50 0 DCAALO CC(C)[C@]1(O)CN(c2cc(N3CCOCC3)nc(N)[nH+]2)C[C@H]1C ZINC000091391240 415536825 /nfs/dbraw/zinc/53/68/25/415536825.db2.gz UVBRUTSBVBGQNU-MLGOLLRUSA-N 1 2 321.425 0.739 50 0 DCAALO CC(C)[C@]1(O)CN(c2cc(N3CCOCC3)[nH+]c(N)n2)C[C@H]1C ZINC000091391240 415536833 /nfs/dbraw/zinc/53/68/33/415536833.db2.gz UVBRUTSBVBGQNU-MLGOLLRUSA-N 1 2 321.425 0.739 50 0 DCAALO O=C(NCCc1n[nH]c(=O)[nH]1)[C@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000095356735 415553379 /nfs/dbraw/zinc/55/33/79/415553379.db2.gz UJHNICHODAZRBG-NSHDSACASA-N 1 2 307.398 0.411 50 0 DCAALO O=C(NCCc1n[nH]c(=O)[nH]1)[C@H]1CCC[N@H+](C2CCCC2)C1 ZINC000095356735 415553390 /nfs/dbraw/zinc/55/33/90/415553390.db2.gz UJHNICHODAZRBG-NSHDSACASA-N 1 2 307.398 0.411 50 0 DCAALO C[C@H](C(=O)N1CCC[C@H]1Cn1cccn1)[NH+]1CCN(C)CC1 ZINC000095364975 415554196 /nfs/dbraw/zinc/55/41/96/415554196.db2.gz SVHMWPKVSMIIEJ-CABCVRRESA-N 1 2 305.426 0.510 50 0 DCAALO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)c1cc2sccc2[nH]1 ZINC000097105862 415586585 /nfs/dbraw/zinc/58/65/85/415586585.db2.gz FMOIXLVLZYXBPE-NSHDSACASA-N 1 2 323.418 0.995 50 0 DCAALO CC(=O)c1cccc(OC[C@H](O)C[N@@H+]2CCC[C@H]2C(N)=O)c1 ZINC000252504992 416334572 /nfs/dbraw/zinc/33/45/72/416334572.db2.gz HLMHICIBRRDPTF-HIFRSBDPSA-N 1 2 306.362 0.579 50 0 DCAALO CC(=O)c1cccc(OC[C@H](O)C[N@H+]2CCC[C@H]2C(N)=O)c1 ZINC000252504992 416334573 /nfs/dbraw/zinc/33/45/73/416334573.db2.gz HLMHICIBRRDPTF-HIFRSBDPSA-N 1 2 306.362 0.579 50 0 DCAALO CCCn1cc[nH+]c1CN1CCc2n[nH]c(C(=O)NC)c2C1 ZINC000215152617 416327063 /nfs/dbraw/zinc/32/70/63/416327063.db2.gz ANSAPCACNBIPMN-UHFFFAOYSA-N 1 2 302.382 0.934 50 0 DCAALO CCn1ncnc1CN1CCCO[C@H](C[NH+]2CCOCC2)C1 ZINC000216236932 416327364 /nfs/dbraw/zinc/32/73/64/416327364.db2.gz WDLVLVTXAXYQCB-CQSZACIVSA-N 1 2 309.414 0.221 50 0 DCAALO CCn1ncnc1C[N@@H+]1CCC[C@H](c2nnc(CO)n2C)C1 ZINC000216242306 416327569 /nfs/dbraw/zinc/32/75/69/416327569.db2.gz BZPWWXAJGQNTOF-NSHDSACASA-N 1 2 305.386 0.298 50 0 DCAALO CCn1ncnc1C[N@H+]1CCC[C@H](c2nnc(CO)n2C)C1 ZINC000216242306 416327570 /nfs/dbraw/zinc/32/75/70/416327570.db2.gz BZPWWXAJGQNTOF-NSHDSACASA-N 1 2 305.386 0.298 50 0 DCAALO Cn1cc(C(=O)NC[C@H](c2ccco2)[NH+]2CCSCC2)nn1 ZINC000240002190 416330039 /nfs/dbraw/zinc/33/00/39/416330039.db2.gz POKYTCCHLHBRQV-GFCCVEGCSA-N 1 2 321.406 0.928 50 0 DCAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)C1(C(F)(F)F)CCCC1 ZINC000416135850 303801410 /nfs/dbraw/zinc/80/14/10/303801410.db2.gz KXFQRQXQLWZVGJ-NSHDSACASA-N 1 2 324.343 0.918 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)NCCCOC2CCCCC2)CC1 ZINC000534587279 334292540 /nfs/dbraw/zinc/29/25/40/334292540.db2.gz SGSOBRWXLBFOQJ-UHFFFAOYSA-N 1 2 319.471 0.808 50 0 DCAALO CC(C)[C@H](NC(=O)N1CCS(=O)(=O)CC1)c1[nH+]ccn1C ZINC000534644075 334306175 /nfs/dbraw/zinc/30/61/75/334306175.db2.gz ZHWXHMYTEOMIEK-NSHDSACASA-N 1 2 314.411 0.557 50 0 DCAALO CCCCS(=O)(=O)N1CCN(C)[C@@H](c2[nH+]ccn2C)C1 ZINC000328587571 528716887 /nfs/dbraw/zinc/71/68/87/528716887.db2.gz BTRMFIRYAJRHKA-GFCCVEGCSA-N 1 2 300.428 0.839 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)c2ccccc2F)C[C@H]1CCO ZINC000670448449 547095236 /nfs/dbraw/zinc/09/52/36/547095236.db2.gz SYYVKLZFMPMUAP-LLVKDONJSA-N 1 2 302.371 0.513 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)c2ccccc2F)C[C@H]1CCO ZINC000670448449 547095238 /nfs/dbraw/zinc/09/52/38/547095238.db2.gz SYYVKLZFMPMUAP-LLVKDONJSA-N 1 2 302.371 0.513 50 0 DCAALO Cn1c(C[N@@H+]2CCC[C@@H](OCCO)C2)nc2ccccc2c1=O ZINC000172295893 664619340 /nfs/dbraw/zinc/61/93/40/664619340.db2.gz SYPOOVYLTBLCRW-CYBMUJFWSA-N 1 2 317.389 0.907 50 0 DCAALO Cn1c(C[N@H+]2CCC[C@@H](OCCO)C2)nc2ccccc2c1=O ZINC000172295893 664619341 /nfs/dbraw/zinc/61/93/41/664619341.db2.gz SYPOOVYLTBLCRW-CYBMUJFWSA-N 1 2 317.389 0.907 50 0 DCAALO CC(C)Cn1c[nH+]cc1CNC(=O)c1cnc(C(N)=O)cn1 ZINC001772704046 1157842477 /nfs/dbraw/zinc/84/24/77/1157842477.db2.gz BLCRCBLHJRSUMP-UHFFFAOYSA-N 1 2 302.338 0.358 50 0 DCAALO Cc1c(NC(=O)C[NH+]2CCC(c3nnc[nH]3)CC2)cnn1C ZINC001529181318 1014515957 /nfs/dbraw/zinc/51/59/57/1014515957.db2.gz RHEDUOAOCQFMRA-UHFFFAOYSA-N 1 2 303.370 0.665 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NS(=O)(=O)CCOC(C)C)C2 ZINC000090168440 185284780 /nfs/dbraw/zinc/28/47/80/185284780.db2.gz BPIPNVIEVRQNFC-GFCCVEGCSA-N 1 2 301.412 0.851 50 0 DCAALO C[C@H](C(=O)NC1CCCCC1)[N@@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 ZINC000095407441 185356340 /nfs/dbraw/zinc/35/63/40/185356340.db2.gz QQUCQCWQLFPQTP-PWSUYJOCSA-N 1 2 308.382 0.060 50 0 DCAALO C[C@H](C(=O)NC1CCCCC1)[N@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 ZINC000095407441 185356341 /nfs/dbraw/zinc/35/63/41/185356341.db2.gz QQUCQCWQLFPQTP-PWSUYJOCSA-N 1 2 308.382 0.060 50 0 DCAALO C[N@@H+](CC(N)=O)C[C@H]1CN(C(=O)C(C)(C)C(F)F)CCO1 ZINC000330971892 529824897 /nfs/dbraw/zinc/82/48/97/529824897.db2.gz BOSJQRUMZBFQSX-VIFPVBQESA-N 1 2 307.341 0.972 50 0 DCAALO C[N@H+](CC(N)=O)C[C@H]1CN(C(=O)C(C)(C)C(F)F)CCO1 ZINC000330971892 529824898 /nfs/dbraw/zinc/82/48/98/529824898.db2.gz BOSJQRUMZBFQSX-VIFPVBQESA-N 1 2 307.341 0.972 50 0 DCAALO CC(C)Oc1cc(N2Cc3cnn(CCO)c3C2)nc(N)[nH+]1 ZINC000067872668 190730796 /nfs/dbraw/zinc/73/07/96/190730796.db2.gz NGVAZZWVOYIRFF-UHFFFAOYSA-N 1 2 304.354 0.555 50 0 DCAALO O=C(Nc1ccccc1Oc1cccnc1)[C@H]1C[NH2+]CC(=O)N1 ZINC000071765246 191027516 /nfs/dbraw/zinc/02/75/16/191027516.db2.gz RBWLRKOSPCTGBL-CYBMUJFWSA-N 1 2 312.329 0.900 50 0 DCAALO Cc1noc(C)c1CCC(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000071829353 191030770 /nfs/dbraw/zinc/03/07/70/191030770.db2.gz ATCHJODLFSCLBH-UHFFFAOYSA-N 1 2 308.382 0.244 50 0 DCAALO Cc1noc(C)c1CCC(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000071829353 191030773 /nfs/dbraw/zinc/03/07/73/191030773.db2.gz ATCHJODLFSCLBH-UHFFFAOYSA-N 1 2 308.382 0.244 50 0 DCAALO OC1CCN(c2cc[nH+]c(N3CCn4cncc4C3)n2)CC1 ZINC000072146650 191053355 /nfs/dbraw/zinc/05/33/55/191053355.db2.gz LSMAXPRXFUDKCD-UHFFFAOYSA-N 1 2 300.366 0.654 50 0 DCAALO Cn1cc(NC(=O)C[N@H+]2CCC[C@]3(CN(C)C(=O)O3)C2)cn1 ZINC000072151201 191055463 /nfs/dbraw/zinc/05/54/63/191055463.db2.gz LJNGDVPTWPRCDW-AWEZNQCLSA-N 1 2 307.354 0.275 50 0 DCAALO Cn1cc(NC(=O)C[N@@H+]2CCC[C@]3(CN(C)C(=O)O3)C2)cn1 ZINC000072151201 191055465 /nfs/dbraw/zinc/05/54/65/191055465.db2.gz LJNGDVPTWPRCDW-AWEZNQCLSA-N 1 2 307.354 0.275 50 0 DCAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCO)cc1 ZINC000072170220 191067996 /nfs/dbraw/zinc/06/79/96/191067996.db2.gz JZHYEDIIWOHBRD-HNNXBMFYSA-N 1 2 319.405 0.136 50 0 DCAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCO)cc1 ZINC000072170220 191067998 /nfs/dbraw/zinc/06/79/98/191067998.db2.gz JZHYEDIIWOHBRD-HNNXBMFYSA-N 1 2 319.405 0.136 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)o1)C2 ZINC000072281603 191100871 /nfs/dbraw/zinc/10/08/71/191100871.db2.gz UINYCSWRTZIMPZ-JTQLQIEISA-N 1 2 323.374 0.933 50 0 DCAALO Cc1ccccc1CNC(=O)C[N@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000072294000 191110135 /nfs/dbraw/zinc/11/01/35/191110135.db2.gz PBLBXQKQFMNNKD-CQSZACIVSA-N 1 2 324.446 0.978 50 0 DCAALO Cc1ccccc1CNC(=O)C[N@@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000072294000 191110136 /nfs/dbraw/zinc/11/01/36/191110136.db2.gz PBLBXQKQFMNNKD-CQSZACIVSA-N 1 2 324.446 0.978 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](Cc1nc(N)c3ccccc3n1)CC2 ZINC000072302439 191115594 /nfs/dbraw/zinc/11/55/94/191115594.db2.gz CSLOQOLSQCKLPO-UHFFFAOYSA-N 1 2 322.372 0.864 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](Cc1nc(N)c3ccccc3n1)CC2 ZINC000072302439 191115596 /nfs/dbraw/zinc/11/55/96/191115596.db2.gz CSLOQOLSQCKLPO-UHFFFAOYSA-N 1 2 322.372 0.864 50 0 DCAALO C[C@@H](C(=O)N1CCN(Cc2[nH+]ccn2C)CC1)n1cccn1 ZINC000331845538 234190473 /nfs/dbraw/zinc/19/04/73/234190473.db2.gz NBENFLMCULBBAT-ZDUSSCGKSA-N 1 2 302.382 0.522 50 0 DCAALO Cc1nn(C)cc1C(=O)N1CCN(C2=[NH+]C[C@@H](C)S2)CC1 ZINC000073117965 191279996 /nfs/dbraw/zinc/27/99/96/191279996.db2.gz AZPOWPRKGMJGHF-SNVBAGLBSA-N 1 2 307.423 0.978 50 0 DCAALO Cc1ccccc1[C@H]1CN(C(=O)CN2CC[NH2+]CC2=O)CCO1 ZINC000237685760 202328359 /nfs/dbraw/zinc/32/83/59/202328359.db2.gz RBOMQAVYADRQHB-OAHLLOKOSA-N 1 2 317.389 0.327 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@H]1CCCCN1S(C)(=O)=O ZINC000042535752 296008806 /nfs/dbraw/zinc/00/88/06/296008806.db2.gz JESBOMOVLKLFAM-NWDGAFQWSA-N 1 2 314.411 0.202 50 0 DCAALO Cn1c2[nH]c(C[N@H+](C)Cc3ccccc3)nc2c(=O)n(C)c1=O ZINC000006529477 181351047 /nfs/dbraw/zinc/35/10/47/181351047.db2.gz LLVGFPWNUPYYTQ-UHFFFAOYSA-N 1 2 313.361 0.592 50 0 DCAALO Cn1c2[nH]c(C[N@@H+](C)Cc3ccccc3)nc2c(=O)n(C)c1=O ZINC000006529477 181351050 /nfs/dbraw/zinc/35/10/50/181351050.db2.gz LLVGFPWNUPYYTQ-UHFFFAOYSA-N 1 2 313.361 0.592 50 0 DCAALO O=C(Cn1cnc2ccccc2c1=O)NCCCn1cc[nH+]c1 ZINC000006650910 181364930 /nfs/dbraw/zinc/36/49/30/181364930.db2.gz DHKOEXCJZPXKKU-UHFFFAOYSA-N 1 2 311.345 0.800 50 0 DCAALO O=C(NCCn1cc[nH+]c1)[C@@H]1CC(=O)N(Cc2cccnc2)C1 ZINC000091713336 193095834 /nfs/dbraw/zinc/09/58/34/193095834.db2.gz BXPQJTHXMXWSAW-CQSZACIVSA-N 1 2 313.361 0.443 50 0 DCAALO COCCn1cnnc1CCNC(=O)c1ccc2[nH+]ccn2c1 ZINC000091755634 193101867 /nfs/dbraw/zinc/10/18/67/193101867.db2.gz PKPRNFLPUNHSJG-UHFFFAOYSA-N 1 2 314.349 0.545 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cncc(Br)c1 ZINC000019691165 182137320 /nfs/dbraw/zinc/13/73/20/182137320.db2.gz HRJAFCAVJHVTOR-UHFFFAOYSA-N 1 2 314.183 0.906 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CC(c2ccccc2F)=NO1 ZINC000019894425 182161930 /nfs/dbraw/zinc/16/19/30/182161930.db2.gz RMPUUQZWZSNGFJ-OAHLLOKOSA-N 1 2 321.352 0.767 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CC(=O)N(C2CCCCC2)C1 ZINC000019913821 182164369 /nfs/dbraw/zinc/16/43/69/182164369.db2.gz MGJRORWQMJWTHG-AWEZNQCLSA-N 1 2 323.437 0.616 50 0 DCAALO CCOC(=O)N1CCC([NH+]2CCN(S(C)(=O)=O)CC2)CC1 ZINC000020146411 182192673 /nfs/dbraw/zinc/19/26/73/182192673.db2.gz ZBBUNACVCJFPKH-UHFFFAOYSA-N 1 2 319.427 0.185 50 0 DCAALO Cn1ncc2c1nc[nH+]c2NC1CCN(S(C)(=O)=O)CC1 ZINC000024989579 182397801 /nfs/dbraw/zinc/39/78/01/182397801.db2.gz SSARSLINXYAPCI-UHFFFAOYSA-N 1 2 310.383 0.199 50 0 DCAALO CC[C@](C)(CNS(=O)(=O)c1cnn(C)c1)[NH+]1CCOCC1 ZINC000040528194 183093508 /nfs/dbraw/zinc/09/35/08/183093508.db2.gz JIACQVKLRMVFSZ-CYBMUJFWSA-N 1 2 316.427 0.199 50 0 DCAALO Cc1nn(C)c(C)c1CC(=O)NCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000042032487 183229860 /nfs/dbraw/zinc/22/98/60/183229860.db2.gz ZGEXODRXBMNSMY-VXGBXAGGSA-N 1 2 308.426 0.805 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cn(Cc2ccccc2)nn1 ZINC000055544407 183990275 /nfs/dbraw/zinc/99/02/75/183990275.db2.gz QGOIRXNKVPDWAX-UHFFFAOYSA-N 1 2 315.377 0.388 50 0 DCAALO CCCc1ccc(C[N@@H+]2CCN3C(=O)CN(C)C(=O)[C@H]3C2)o1 ZINC000065369871 184329175 /nfs/dbraw/zinc/32/91/75/184329175.db2.gz NPJSQZRSIBRTIH-CQSZACIVSA-N 1 2 305.378 0.717 50 0 DCAALO CCCc1ccc(C[N@H+]2CCN3C(=O)CN(C)C(=O)[C@H]3C2)o1 ZINC000065369871 184329176 /nfs/dbraw/zinc/32/91/76/184329176.db2.gz NPJSQZRSIBRTIH-CQSZACIVSA-N 1 2 305.378 0.717 50 0 DCAALO COCC[N@H+](Cc1nc2c(cnn2C)c(=O)[nH]1)[C@H](C)COC ZINC000065415698 184340500 /nfs/dbraw/zinc/34/05/00/184340500.db2.gz QAJNZJXALRKCES-SNVBAGLBSA-N 1 2 309.370 0.140 50 0 DCAALO COCC[N@@H+](Cc1nc2c(cnn2C)c(=O)[nH]1)[C@H](C)COC ZINC000065415698 184340501 /nfs/dbraw/zinc/34/05/01/184340501.db2.gz QAJNZJXALRKCES-SNVBAGLBSA-N 1 2 309.370 0.140 50 0 DCAALO C[C@@H]1C[N@@H+](CCNC(=O)NCCCn2ccnc2)C[C@H](C)O1 ZINC000065452700 184346639 /nfs/dbraw/zinc/34/66/39/184346639.db2.gz BFFLQNKFNRJBKM-OKILXGFUSA-N 1 2 309.414 0.682 50 0 DCAALO C[C@@H]1C[N@H+](CCNC(=O)NCCCn2ccnc2)C[C@H](C)O1 ZINC000065452700 184346641 /nfs/dbraw/zinc/34/66/41/184346641.db2.gz BFFLQNKFNRJBKM-OKILXGFUSA-N 1 2 309.414 0.682 50 0 DCAALO C[C@@H]1CN(CCNC(=O)NCCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000065452700 184346642 /nfs/dbraw/zinc/34/66/42/184346642.db2.gz BFFLQNKFNRJBKM-OKILXGFUSA-N 1 2 309.414 0.682 50 0 DCAALO c1ncn(CCN2CC[NH+](Cc3cccc4c3OCO4)CC2)n1 ZINC000065396258 184335490 /nfs/dbraw/zinc/33/54/90/184335490.db2.gz GISGYIRNLRZJGB-UHFFFAOYSA-N 1 2 315.377 0.825 50 0 DCAALO COc1ccccc1[C@H](C)[N@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000065549206 184364576 /nfs/dbraw/zinc/36/45/76/184364576.db2.gz LNYGYQFYQMPYET-LBPRGKRZSA-N 1 2 305.378 0.646 50 0 DCAALO COc1ccccc1[C@H](C)[N@@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000065549206 184364578 /nfs/dbraw/zinc/36/45/78/184364578.db2.gz LNYGYQFYQMPYET-LBPRGKRZSA-N 1 2 305.378 0.646 50 0 DCAALO C[C@H]1OCCN(Cc2ccc(-n3cc[nH+]c3)cc2)[C@@H]1C(N)=O ZINC000284615174 131097961 /nfs/dbraw/zinc/09/79/61/131097961.db2.gz MLZXQTSGDOTDNC-DOMZBBRYSA-N 1 2 300.362 0.947 50 0 DCAALO CS(=O)(=O)N1CCN(C(=O)Nc2ccn3cc[nH+]c3c2)CC1 ZINC000290772653 131515660 /nfs/dbraw/zinc/51/56/60/131515660.db2.gz SLAKMEMCJDBJIF-UHFFFAOYSA-N 1 2 323.378 0.443 50 0 DCAALO Nc1nc(Cl)cc(N2CC[NH+](CC(=O)N3CCCC3)CC2)n1 ZINC000024056587 134659810 /nfs/dbraw/zinc/65/98/10/134659810.db2.gz WUOUZSFUSFVRIP-UHFFFAOYSA-N 1 2 324.816 0.457 50 0 DCAALO CCNC(=O)CNC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000057355055 134782718 /nfs/dbraw/zinc/78/27/18/134782718.db2.gz NLTBJRBPDVELER-UHFFFAOYSA-N 1 2 304.394 0.061 50 0 DCAALO C[N@H+](CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)Cc1ccccc1 ZINC000012780336 395687994 /nfs/dbraw/zinc/68/79/94/395687994.db2.gz RUZKDSGDBBFTLE-HNNXBMFYSA-N 1 2 310.419 0.812 50 0 DCAALO C[N@@H+](CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)Cc1ccccc1 ZINC000012780336 395687995 /nfs/dbraw/zinc/68/79/95/395687995.db2.gz RUZKDSGDBBFTLE-HNNXBMFYSA-N 1 2 310.419 0.812 50 0 DCAALO O=C1C[N@H+](C[C@H](O)CO[C@@H]2CCCc3ccccc32)CCN1 ZINC000012875849 395688154 /nfs/dbraw/zinc/68/81/54/395688154.db2.gz UNLZBCJIGFPMQN-GOEBONIOSA-N 1 2 304.390 0.873 50 0 DCAALO O=C1C[N@@H+](C[C@H](O)CO[C@@H]2CCCc3ccccc32)CCN1 ZINC000012875849 395688155 /nfs/dbraw/zinc/68/81/55/395688155.db2.gz UNLZBCJIGFPMQN-GOEBONIOSA-N 1 2 304.390 0.873 50 0 DCAALO Cn1c(=O)c2ccccc2nc1C(=O)NCCCn1cc[nH+]c1 ZINC000031806823 395708172 /nfs/dbraw/zinc/70/81/72/395708172.db2.gz MSBRYNUBTGNTIS-UHFFFAOYSA-N 1 2 311.345 0.950 50 0 DCAALO O=C(C[N@@H+]1CCC[C@H]1C(=O)NCc1ccco1)N1CCOCC1 ZINC000032804084 395713621 /nfs/dbraw/zinc/71/36/21/395713621.db2.gz YUWBQSXPBFBIJT-AWEZNQCLSA-N 1 2 321.377 0.219 50 0 DCAALO O=C(C[N@H+]1CCC[C@H]1C(=O)NCc1ccco1)N1CCOCC1 ZINC000032804084 395713623 /nfs/dbraw/zinc/71/36/23/395713623.db2.gz YUWBQSXPBFBIJT-AWEZNQCLSA-N 1 2 321.377 0.219 50 0 DCAALO C[C@@H](CNC(=O)c1ccc(-n2cncn2)cc1)[NH+]1CCOCC1 ZINC000033081744 395716205 /nfs/dbraw/zinc/71/62/05/395716205.db2.gz OEYAVYDKJUAMOE-ZDUSSCGKSA-N 1 2 315.377 0.718 50 0 DCAALO CCCC(=O)N1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000035655462 395721294 /nfs/dbraw/zinc/72/12/94/395721294.db2.gz CPZSDJKRIAMCOV-UHFFFAOYSA-N 1 2 311.426 0.474 50 0 DCAALO Cc1nn(CC(=O)NCC[NH+]2CCOCC2)c(C)c1Cl ZINC000027981957 395695580 /nfs/dbraw/zinc/69/55/80/395695580.db2.gz NQAFVGFJODZJHU-UHFFFAOYSA-N 1 2 300.790 0.602 50 0 DCAALO CCNC(=O)C[NH+]1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000029529407 395698530 /nfs/dbraw/zinc/69/85/30/395698530.db2.gz GATHMPBIKRIBCF-UHFFFAOYSA-N 1 2 317.315 0.754 50 0 DCAALO C[C@@H](CNS(=O)(=O)c1cccnc1)C[NH+]1CCN(C)CC1 ZINC000096428373 395753291 /nfs/dbraw/zinc/75/32/91/395753291.db2.gz OQLGBWOGNUNJJA-ZDUSSCGKSA-N 1 2 312.439 0.243 50 0 DCAALO CC/C=C(\C)C(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000097315684 395757007 /nfs/dbraw/zinc/75/70/07/395757007.db2.gz OHRGUEJYIHEMGF-JVDKPVQESA-N 1 2 323.437 0.734 50 0 DCAALO C[N@@H+]1CCO[C@@H](C(=O)NCCc2nc(-c3ccccc3)n[nH]2)C1 ZINC000097379623 395757679 /nfs/dbraw/zinc/75/76/79/395757679.db2.gz TYZPAGQFOIAURP-CYBMUJFWSA-N 1 2 315.377 0.461 50 0 DCAALO C[N@H+]1CCO[C@@H](C(=O)NCCc2nc(-c3ccccc3)n[nH]2)C1 ZINC000097379623 395757680 /nfs/dbraw/zinc/75/76/80/395757680.db2.gz TYZPAGQFOIAURP-CYBMUJFWSA-N 1 2 315.377 0.461 50 0 DCAALO C[N@@H+]1CCO[C@@H](C(=O)NCCc2nnc(-c3ccccc3)[nH]2)C1 ZINC000097379623 395757682 /nfs/dbraw/zinc/75/76/82/395757682.db2.gz TYZPAGQFOIAURP-CYBMUJFWSA-N 1 2 315.377 0.461 50 0 DCAALO C[N@H+]1CCO[C@@H](C(=O)NCCc2nnc(-c3ccccc3)[nH]2)C1 ZINC000097379623 395757684 /nfs/dbraw/zinc/75/76/84/395757684.db2.gz TYZPAGQFOIAURP-CYBMUJFWSA-N 1 2 315.377 0.461 50 0 DCAALO Cc1cccn2c(CC(=O)N[C@H]3C=CS(=O)(=O)C3)c[nH+]c12 ZINC000097505971 395758723 /nfs/dbraw/zinc/75/87/23/395758723.db2.gz TVOCHYQSXJZRCV-NSHDSACASA-N 1 2 305.359 0.612 50 0 DCAALO O=C(C[C@@H]1NC(=O)NC1=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000097990088 395761285 /nfs/dbraw/zinc/76/12/85/395761285.db2.gz RGBDDWMVCYXGLK-LBPRGKRZSA-N 1 2 313.317 0.087 50 0 DCAALO CN(C)c1cc(CSCc2cc(=O)n(C)c(=O)n2C)cc[nH+]1 ZINC000195566000 395831699 /nfs/dbraw/zinc/83/16/99/395831699.db2.gz UYSGHWWKXKWDLH-UHFFFAOYSA-N 1 2 320.418 0.978 50 0 DCAALO O=C(c1ccc2[nH+]ccn2c1)N1CCN(Cc2nc[nH]n2)CC1 ZINC000220005494 395846998 /nfs/dbraw/zinc/84/69/98/395846998.db2.gz QFCFXMCEOZQSJR-UHFFFAOYSA-N 1 2 311.349 0.410 50 0 DCAALO O=C(Cc1c[nH]c[nH+]1)N[C@@H]1COCC[C@@H]1OCc1cscn1 ZINC000222239651 395851815 /nfs/dbraw/zinc/85/18/15/395851815.db2.gz XAZRXCXHGPBLCN-OLZOCXBDSA-N 1 2 322.390 0.899 50 0 DCAALO O=C(Cc1c[nH+]c[nH]1)N[C@@H]1COCC[C@@H]1OCc1cscn1 ZINC000222239651 395851816 /nfs/dbraw/zinc/85/18/16/395851816.db2.gz XAZRXCXHGPBLCN-OLZOCXBDSA-N 1 2 322.390 0.899 50 0 DCAALO C[C@H](CC(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1)NC(=O)C1CCCC1 ZINC000124058500 395899671 /nfs/dbraw/zinc/89/96/71/395899671.db2.gz CBEVRCZGVPMDHQ-VHDGCEQUSA-N 1 2 323.437 0.613 50 0 DCAALO C[C@H](CC(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1)NC(=O)C1CCCC1 ZINC000124058500 395899674 /nfs/dbraw/zinc/89/96/74/395899674.db2.gz CBEVRCZGVPMDHQ-VHDGCEQUSA-N 1 2 323.437 0.613 50 0 DCAALO C[C@@H](C(=O)NC[C@H]1CCCO1)[NH+]1CCN(c2nccs2)CC1 ZINC000054620890 395904122 /nfs/dbraw/zinc/90/41/22/395904122.db2.gz XOLMBBSQYNTWHH-QWHCGFSZSA-N 1 2 324.450 0.949 50 0 DCAALO O=C(C[N@@H+]1CCCN(C(=O)c2ccco2)CC1)N1CCOCC1 ZINC000244796056 395925424 /nfs/dbraw/zinc/92/54/24/395925424.db2.gz RRYYSKZTBIPNQL-UHFFFAOYSA-N 1 2 321.377 0.286 50 0 DCAALO O=C(C[N@H+]1CCCN(C(=O)c2ccco2)CC1)N1CCOCC1 ZINC000244796056 395925426 /nfs/dbraw/zinc/92/54/26/395925426.db2.gz RRYYSKZTBIPNQL-UHFFFAOYSA-N 1 2 321.377 0.286 50 0 DCAALO CNC(=O)C[N@H+](C)CC(=O)NCCCSc1ccccc1 ZINC000053148861 395876885 /nfs/dbraw/zinc/87/68/85/395876885.db2.gz MEDOELOPVZUHFM-UHFFFAOYSA-N 1 2 309.435 0.963 50 0 DCAALO CNC(=O)C[N@@H+](C)CC(=O)NCCCSc1ccccc1 ZINC000053148861 395876889 /nfs/dbraw/zinc/87/68/89/395876889.db2.gz MEDOELOPVZUHFM-UHFFFAOYSA-N 1 2 309.435 0.963 50 0 DCAALO Cn1cc([C@@H]2CCC[N@@H+]2CC(=O)N[C@H]2CCCCNC2=O)cn1 ZINC000248085575 395982647 /nfs/dbraw/zinc/98/26/47/395982647.db2.gz BEEAVARTTSRJEE-KBPBESRZSA-N 1 2 319.409 0.342 50 0 DCAALO Cn1cc([C@@H]2CCC[N@H+]2CC(=O)N[C@H]2CCCCNC2=O)cn1 ZINC000248085575 395982651 /nfs/dbraw/zinc/98/26/51/395982651.db2.gz BEEAVARTTSRJEE-KBPBESRZSA-N 1 2 319.409 0.342 50 0 DCAALO COCCNC(=O)Cn1ncc2c1nc[nH+]c2N1CCCCC1 ZINC000065295043 395992368 /nfs/dbraw/zinc/99/23/68/395992368.db2.gz UHZPZXLPDPHOLH-UHFFFAOYSA-N 1 2 318.381 0.579 50 0 DCAALO CCC1=NO[C@@H](C[NH+]2CCN(c3cc(=O)[nH]c(N)n3)CC2)C1 ZINC000253536239 396029416 /nfs/dbraw/zinc/02/94/16/396029416.db2.gz LZRFCVAGLGHPJO-LLVKDONJSA-N 1 2 306.370 0.441 50 0 DCAALO CCC1=NO[C@@H](C[NH+]2CCN(c3cc(=O)nc(N)[nH]3)CC2)C1 ZINC000253536239 396029418 /nfs/dbraw/zinc/02/94/18/396029418.db2.gz LZRFCVAGLGHPJO-LLVKDONJSA-N 1 2 306.370 0.441 50 0 DCAALO CC(C)[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)c1[nH+]ccn1C ZINC000253536551 396030727 /nfs/dbraw/zinc/03/07/27/396030727.db2.gz HYQSKDPYHFPHKO-ZDUSSCGKSA-N 1 2 319.365 0.586 50 0 DCAALO O=C(NCc1cccnc1-n1cc[nH+]c1)C(=O)NC1CCCC1 ZINC000067974845 396041434 /nfs/dbraw/zinc/04/14/34/396041434.db2.gz AOHJFLGURFNDOT-UHFFFAOYSA-N 1 2 313.361 0.942 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@@H+]([C@H]3C[C@H](C)OC3=O)C2)no1 ZINC000257365971 396046999 /nfs/dbraw/zinc/04/69/99/396046999.db2.gz DNVYURGPNXMUQJ-TUAOUCFPSA-N 1 2 308.382 0.842 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@H+]([C@H]3C[C@H](C)OC3=O)C2)no1 ZINC000257365971 396047001 /nfs/dbraw/zinc/04/70/01/396047001.db2.gz DNVYURGPNXMUQJ-TUAOUCFPSA-N 1 2 308.382 0.842 50 0 DCAALO CN1CC[C@H]([NH+]2CCN(C(=O)CCc3ccccc3)CC2)C1=O ZINC000169752097 396090910 /nfs/dbraw/zinc/09/09/10/396090910.db2.gz JBJPTJMWZVJGLC-INIZCTEOSA-N 1 2 315.417 0.994 50 0 DCAALO CC(C)=CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000069841273 396092136 /nfs/dbraw/zinc/09/21/36/396092136.db2.gz KPZQPNVESYWXJW-CHWSQXEVSA-N 1 2 300.424 0.720 50 0 DCAALO C[C@@H]1CCCN(C(=O)C[N@@H+]2CCC[C@H](NS(C)(=O)=O)C2)C1 ZINC000069414238 396077296 /nfs/dbraw/zinc/07/72/96/396077296.db2.gz PFGIVHBZOWIHRB-OLZOCXBDSA-N 1 2 317.455 0.259 50 0 DCAALO C[C@@H]1CCCN(C(=O)C[N@H+]2CCC[C@H](NS(C)(=O)=O)C2)C1 ZINC000069414238 396077298 /nfs/dbraw/zinc/07/72/98/396077298.db2.gz PFGIVHBZOWIHRB-OLZOCXBDSA-N 1 2 317.455 0.259 50 0 DCAALO CCN(C(=O)Cc1cn2ccccc2[nH+]1)[C@H]1CC(=O)NC1=O ZINC000069511917 396081522 /nfs/dbraw/zinc/08/15/22/396081522.db2.gz QDOFJVGYTMWTJJ-NSHDSACASA-N 1 2 300.318 0.140 50 0 DCAALO COCCO[C@H](C)C(=O)N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000076053620 396194520 /nfs/dbraw/zinc/19/45/20/396194520.db2.gz SNGMNZRTTCQJLC-BFHYXJOUSA-N 1 2 300.399 0.217 50 0 DCAALO C[C@@H](Cn1cnc2ccccc2c1=O)[NH2+]Cc1n[nH]c(=O)[nH]1 ZINC000584898573 396635422 /nfs/dbraw/zinc/63/54/22/396635422.db2.gz XDYXZJYWNZAQNJ-VIFPVBQESA-N 1 2 300.322 0.399 50 0 DCAALO CCc1nn(C)c2c1ncn(CC(C)(C)[NH+]1CCOCC1)c2=O ZINC000584901042 396636528 /nfs/dbraw/zinc/63/65/28/396636528.db2.gz WWHJKUFLTSKFQW-UHFFFAOYSA-N 1 2 319.409 0.803 50 0 DCAALO CCn1cc(C[NH+]2CCN(C(=O)N3CCOCC3)CC2)cn1 ZINC000095982391 415568619 /nfs/dbraw/zinc/56/86/19/415568619.db2.gz COMHRAMMZOFIFO-UHFFFAOYSA-N 1 2 307.398 0.473 50 0 DCAALO Cn1nc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)c2ccccc2c1=O ZINC000097197702 415587777 /nfs/dbraw/zinc/58/77/77/415587777.db2.gz GUPQSGYCLOZDTB-LLVKDONJSA-N 1 2 323.356 0.875 50 0 DCAALO CCn1c2ccccc2nc1NC(=O)CN1CC[NH2+]CC1=O ZINC000150698224 415962540 /nfs/dbraw/zinc/96/25/40/415962540.db2.gz WDIDNHJBIMHIHQ-UHFFFAOYSA-N 1 2 301.350 0.427 50 0 DCAALO O=C(COc1ccc(C[NH+]2CC(O)C2)cc1)N1CCOCC1 ZINC000215550140 416327229 /nfs/dbraw/zinc/32/72/29/416327229.db2.gz YPRDNPWIODILSW-UHFFFAOYSA-N 1 2 306.362 0.101 50 0 DCAALO O=C(c1cccc(F)c1)N1CC[NH+](C[C@@H]2CCC(=O)N2)CC1 ZINC000241446956 416329993 /nfs/dbraw/zinc/32/99/93/416329993.db2.gz NPZHGNDTGQQWBJ-AWEZNQCLSA-N 1 2 305.353 0.862 50 0 DCAALO CCOC(=O)[C@@H](C)[NH+]1CCC(NC(=O)N2CCOCC2)CC1 ZINC000570970148 417409015 /nfs/dbraw/zinc/40/90/15/417409015.db2.gz PRIVDYMJMLHKJX-GFCCVEGCSA-N 1 2 313.398 0.444 50 0 DCAALO CC(C)[C@@H]1OCCC[C@@H]1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000644571205 417621449 /nfs/dbraw/zinc/62/14/49/417621449.db2.gz HDILTQHCWHGUKH-ILXRZTDVSA-N 1 2 314.426 0.247 50 0 DCAALO C[NH+]1CCN(C(=O)c2nnn3c2[nH]c(=O)c2ccccc23)CC1 ZINC000033435950 277100906 /nfs/dbraw/zinc/10/09/06/277100906.db2.gz RHAYFCQIIAWRPO-UHFFFAOYSA-N 1 2 312.333 0.371 50 0 DCAALO CCCn1cc[nH+]c1CNS(=O)(=O)N1CCC[C@H]1COC ZINC000534636759 334309368 /nfs/dbraw/zinc/30/93/68/334309368.db2.gz VCIKOFXQHBQHES-LBPRGKRZSA-N 1 2 316.427 0.738 50 0 DCAALO CN(C(=O)[C@@H]1COCC[NH2+]1)[C@@H]1CCN(c2ccccc2F)C1=O ZINC000237281374 523899897 /nfs/dbraw/zinc/89/98/97/523899897.db2.gz LXDUBAUSOCNYRD-GXTWGEPZSA-N 1 2 321.352 0.378 50 0 DCAALO O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCc2[nH]c[nH+]c2C1 ZINC000096150082 545728875 /nfs/dbraw/zinc/72/88/75/545728875.db2.gz LFMULHJIVKTUAY-HNNXBMFYSA-N 1 2 323.360 0.765 50 0 DCAALO O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCc2[nH+]c[nH]c2C1 ZINC000096150082 545728882 /nfs/dbraw/zinc/72/88/82/545728882.db2.gz LFMULHJIVKTUAY-HNNXBMFYSA-N 1 2 323.360 0.765 50 0 DCAALO Cc1nn2c(nc(C[N@H+](C)CCCn3cccn3)cc2=O)[nH]1 ZINC000670439680 547091290 /nfs/dbraw/zinc/09/12/90/547091290.db2.gz DTJKLHULCSYNIF-UHFFFAOYSA-N 1 2 301.354 0.857 50 0 DCAALO Cc1nn2c(nc(C[N@@H+](C)CCCn3cccn3)cc2=O)[nH]1 ZINC000670439680 547091295 /nfs/dbraw/zinc/09/12/95/547091295.db2.gz DTJKLHULCSYNIF-UHFFFAOYSA-N 1 2 301.354 0.857 50 0 DCAALO CN1CC[N@H+](C)[C@H](CNC(=O)CCCN2CCCCC2=O)C1 ZINC000670447579 547094627 /nfs/dbraw/zinc/09/46/27/547094627.db2.gz ZBHYZPJOXMVUAR-CQSZACIVSA-N 1 2 310.442 0.141 50 0 DCAALO CN1CC[N@@H+](C)[C@H](CNC(=O)CCCN2CCCCC2=O)C1 ZINC000670447579 547094632 /nfs/dbraw/zinc/09/46/32/547094632.db2.gz ZBHYZPJOXMVUAR-CQSZACIVSA-N 1 2 310.442 0.141 50 0 DCAALO O=c1oc2ccccc2n1CC[N@@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000670464125 547098897 /nfs/dbraw/zinc/09/88/97/547098897.db2.gz AEVFAORKIGSJQP-LLVKDONJSA-N 1 2 303.318 0.731 50 0 DCAALO O=c1oc2ccccc2n1CC[N@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000670464125 547098899 /nfs/dbraw/zinc/09/88/99/547098899.db2.gz AEVFAORKIGSJQP-LLVKDONJSA-N 1 2 303.318 0.731 50 0 DCAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1)N1CCCO1 ZINC000012030963 666304685 /nfs/dbraw/zinc/30/46/85/666304685.db2.gz OLOPGNFNSWYTGL-CQSZACIVSA-N 1 2 303.362 0.541 50 0 DCAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)N1CCCO1 ZINC000012030963 666304688 /nfs/dbraw/zinc/30/46/88/666304688.db2.gz OLOPGNFNSWYTGL-CQSZACIVSA-N 1 2 303.362 0.541 50 0 DCAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1)N1CCCO1 ZINC000012030961 666304802 /nfs/dbraw/zinc/30/48/02/666304802.db2.gz OLOPGNFNSWYTGL-AWEZNQCLSA-N 1 2 303.362 0.541 50 0 DCAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)N1CCCO1 ZINC000012030961 666304804 /nfs/dbraw/zinc/30/48/04/666304804.db2.gz OLOPGNFNSWYTGL-AWEZNQCLSA-N 1 2 303.362 0.541 50 0 DCAALO Cc1cc(N)n(CC(=O)NCCSCc2[nH]c[nH+]c2C)n1 ZINC000952975097 685600246 /nfs/dbraw/zinc/60/02/46/685600246.db2.gz LWZKPWBZDOCQCG-UHFFFAOYSA-N 1 2 308.411 0.855 50 0 DCAALO COc1ccccc1C[N@@H+]1CCN2C(=O)CN(C)C(=O)[C@H]2C1 ZINC000014748387 685049211 /nfs/dbraw/zinc/04/92/11/685049211.db2.gz BHLKHNRRMYAXPH-CYBMUJFWSA-N 1 2 303.362 0.180 50 0 DCAALO COc1ccccc1C[N@H+]1CCN2C(=O)CN(C)C(=O)[C@H]2C1 ZINC000014748387 685049220 /nfs/dbraw/zinc/04/92/20/685049220.db2.gz BHLKHNRRMYAXPH-CYBMUJFWSA-N 1 2 303.362 0.180 50 0 DCAALO COc1cccc(OC[C@@H](O)CNc2nnc(C[NH+](C)C)o2)c1 ZINC001772702491 1157841473 /nfs/dbraw/zinc/84/14/73/1157841473.db2.gz WIIQHILUFXYFPI-NSHDSACASA-N 1 2 322.365 0.992 50 0 DCAALO C[N@@H+]1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc3[nH]nnc3c1)C2 ZINC001704310290 1179969050 /nfs/dbraw/zinc/96/90/50/1179969050.db2.gz QYSOMFNHTMLEMX-JQWIXIFHSA-N 1 2 301.350 0.361 50 0 DCAALO C[N@H+]1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc3[nH]nnc3c1)C2 ZINC001704310290 1179969057 /nfs/dbraw/zinc/96/90/57/1179969057.db2.gz QYSOMFNHTMLEMX-JQWIXIFHSA-N 1 2 301.350 0.361 50 0 DCAALO COCC[N@H+]1C[C@H]2CN(C(=O)Cc3ccccc3)C[C@@H](C1)O2 ZINC000581782229 760249929 /nfs/dbraw/zinc/24/99/29/760249929.db2.gz CZBDURQDOMIQPU-IYBDPMFKSA-N 1 2 304.390 0.787 50 0 DCAALO COCC[N@@H+]1C[C@H]2CN(C(=O)Cc3ccccc3)C[C@@H](C1)O2 ZINC000581782229 760249933 /nfs/dbraw/zinc/24/99/33/760249933.db2.gz CZBDURQDOMIQPU-IYBDPMFKSA-N 1 2 304.390 0.787 50 0 DCAALO O=C(CCc1ccccn1)N1CC[NH+](CCn2cncn2)CC1 ZINC000082106665 192356527 /nfs/dbraw/zinc/35/65/27/192356527.db2.gz FIGHTOPCLYTOCE-UHFFFAOYSA-N 1 2 314.393 0.450 50 0 DCAALO CCOC(=O)c1c(C)oc2nc(C[N@H+](C)CCO)[nH]c(=O)c21 ZINC000095409589 185357024 /nfs/dbraw/zinc/35/70/24/185357024.db2.gz HTNWRTYLMRMBLV-UHFFFAOYSA-N 1 2 309.322 0.838 50 0 DCAALO CCOC(=O)c1c(C)oc2nc(C[N@@H+](C)CCO)[nH]c(=O)c21 ZINC000095409589 185357025 /nfs/dbraw/zinc/35/70/25/185357025.db2.gz HTNWRTYLMRMBLV-UHFFFAOYSA-N 1 2 309.322 0.838 50 0 DCAALO Cn1cc[nH+]c1C[C@@H]1CCCN(C(=O)N[C@H]2CC(=O)N(C)C2)C1 ZINC000095424943 185361435 /nfs/dbraw/zinc/36/14/35/185361435.db2.gz LXMKEDLGRWSKNS-STQMWFEESA-N 1 2 319.409 0.615 50 0 DCAALO CN1C[C@]2(CC[N@H+](CC(=O)NCc3ccccc3)C2)OC1=O ZINC000072143943 191050625 /nfs/dbraw/zinc/05/06/25/191050625.db2.gz KMKJNSCUUJJRRE-INIZCTEOSA-N 1 2 303.362 0.829 50 0 DCAALO CN1C[C@]2(CC[N@@H+](CC(=O)NCc3ccccc3)C2)OC1=O ZINC000072143943 191050628 /nfs/dbraw/zinc/05/06/28/191050628.db2.gz KMKJNSCUUJJRRE-INIZCTEOSA-N 1 2 303.362 0.829 50 0 DCAALO C[C@H](CNC(=O)C(=O)N[C@H](C)c1cccnc1)[NH+]1CCOCC1 ZINC000253408135 186308279 /nfs/dbraw/zinc/30/82/79/186308279.db2.gz XDRWIEDJVYBYGC-CHWSQXEVSA-N 1 2 320.393 0.096 50 0 DCAALO COc1ccc(C(=O)NC[C@@](C)(O)C[NH+]2CCOCC2)c(O)c1 ZINC000072311731 191119673 /nfs/dbraw/zinc/11/96/73/191119673.db2.gz NRYADVQNWMLLOH-MRXNPFEDSA-N 1 2 324.377 0.214 50 0 DCAALO Cc1nc(C)c([C@@H](C)N(C)C(=O)CN2CC[NH2+]CC2=O)s1 ZINC000237403918 202256635 /nfs/dbraw/zinc/25/66/35/202256635.db2.gz CFXBGGPHURMMNU-SNVBAGLBSA-N 1 2 310.423 0.711 50 0 DCAALO CN(CCCc1[nH+]ccn1C)C(=O)[C@H]1CC(=O)N(C2CC2)C1 ZINC000091617035 193079887 /nfs/dbraw/zinc/07/98/87/193079887.db2.gz KOSDLXWJVSUMIG-LBPRGKRZSA-N 1 2 304.394 0.822 50 0 DCAALO Nc1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)nc(N2CCCC2)[nH+]1 ZINC000091593664 193076591 /nfs/dbraw/zinc/07/65/91/193076591.db2.gz WXQCQALAFHWPPU-TXEJJXNPSA-N 1 2 319.409 0.371 50 0 DCAALO Nc1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)[nH+]c(N2CCCC2)n1 ZINC000091593664 193076593 /nfs/dbraw/zinc/07/65/93/193076593.db2.gz WXQCQALAFHWPPU-TXEJJXNPSA-N 1 2 319.409 0.371 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)Nc1ccc2c(c1)OCCO2 ZINC000017031523 182069487 /nfs/dbraw/zinc/06/94/87/182069487.db2.gz SYRXXWTYDKTHBP-UHFFFAOYSA-N 1 2 307.350 0.912 50 0 DCAALO O=C(NCCc1ccco1)c1cn(CC[NH+]2CCOCC2)nn1 ZINC000020911234 182253738 /nfs/dbraw/zinc/25/37/38/182253738.db2.gz NAKNWJSUXQFFQT-UHFFFAOYSA-N 1 2 319.365 0.176 50 0 DCAALO CCCNC(=O)NC(=O)CN1CC[NH+](Cc2ccccn2)CC1 ZINC000022011927 182303455 /nfs/dbraw/zinc/30/34/55/182303455.db2.gz SETKOKZYTSNLLJ-UHFFFAOYSA-N 1 2 319.409 0.435 50 0 DCAALO CC(C)(O)C[NH+]1CCN(C(=O)c2ccc3[nH]nnc3c2)CC1 ZINC000106401030 194207328 /nfs/dbraw/zinc/20/73/28/194207328.db2.gz IQDBNXQZXQUQNF-UHFFFAOYSA-N 1 2 303.366 0.487 50 0 DCAALO C[N@H+](CCOc1ccccc1)CC(=O)N[C@@H]1CCCCNC1=O ZINC000058331144 184106564 /nfs/dbraw/zinc/10/65/64/184106564.db2.gz ULCARJMRAJLSHZ-OAHLLOKOSA-N 1 2 319.405 0.782 50 0 DCAALO C[N@@H+](CCOc1ccccc1)CC(=O)N[C@@H]1CCCCNC1=O ZINC000058331144 184106566 /nfs/dbraw/zinc/10/65/66/184106566.db2.gz ULCARJMRAJLSHZ-OAHLLOKOSA-N 1 2 319.405 0.782 50 0 DCAALO O=C(CN1C(=O)CCC1=O)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000062017608 184201770 /nfs/dbraw/zinc/20/17/70/184201770.db2.gz MORDWPQANFWTFR-UHFFFAOYSA-N 1 2 304.350 0.271 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)NCCc2ccc(F)cc2)C[N@@H+]1C ZINC000065384197 184332464 /nfs/dbraw/zinc/33/24/64/184332464.db2.gz HEDKWSSPAFJSQE-KGLIPLIRSA-N 1 2 323.368 0.913 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)NCCc2ccc(F)cc2)C[N@H+]1C ZINC000065384197 184332466 /nfs/dbraw/zinc/33/24/66/184332466.db2.gz HEDKWSSPAFJSQE-KGLIPLIRSA-N 1 2 323.368 0.913 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)Cc1cn2ccsc2n1 ZINC000065440427 184345775 /nfs/dbraw/zinc/34/57/75/184345775.db2.gz PIDMBFSEXQKCQU-NSHDSACASA-N 1 2 308.407 0.775 50 0 DCAALO CCn1cc(NC(=O)NCC[NH+]2CCN(C(C)=O)CC2)cn1 ZINC000065452696 184346821 /nfs/dbraw/zinc/34/68/21/184346821.db2.gz JAFFTAXJIVHJMR-UHFFFAOYSA-N 1 2 308.386 0.189 50 0 DCAALO Cc1cc(C[N@@H+]2C[C@H](F)C[C@H]2C(N)=O)ccc1-n1cncn1 ZINC000299746708 533637419 /nfs/dbraw/zinc/63/74/19/533637419.db2.gz ZHPBFBZDVLWJDX-OCCSQVGLSA-N 1 2 303.341 0.973 50 0 DCAALO Cc1cc(C[N@H+]2C[C@H](F)C[C@H]2C(N)=O)ccc1-n1cncn1 ZINC000299746708 533637426 /nfs/dbraw/zinc/63/74/26/533637426.db2.gz ZHPBFBZDVLWJDX-OCCSQVGLSA-N 1 2 303.341 0.973 50 0 DCAALO CCS(=O)(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000038589178 134706700 /nfs/dbraw/zinc/70/67/00/134706700.db2.gz HNEVVAICNHHAEE-UHFFFAOYSA-N 1 2 315.414 0.887 50 0 DCAALO CCCNC(=O)C[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000012486343 395687701 /nfs/dbraw/zinc/68/77/01/395687701.db2.gz AODLAHWWORKJLG-UHFFFAOYSA-N 1 2 317.397 0.012 50 0 DCAALO C[C@H]1NC(=S)N(C[C@H]2C[N@H+](Cc3ccccc3)CCO2)C1=O ZINC000012924540 395688171 /nfs/dbraw/zinc/68/81/71/395688171.db2.gz VLAOUUISLNZGAM-TZMCWYRMSA-N 1 2 319.430 0.993 50 0 DCAALO C[C@H]1NC(=S)N(C[C@H]2C[N@@H+](Cc3ccccc3)CCO2)C1=O ZINC000012924540 395688172 /nfs/dbraw/zinc/68/81/72/395688172.db2.gz VLAOUUISLNZGAM-TZMCWYRMSA-N 1 2 319.430 0.993 50 0 DCAALO Cc1nc(N2CCOCC2)ncc1C(=O)N1CC[NH+](C)CC1 ZINC000021638671 395691630 /nfs/dbraw/zinc/69/16/30/395691630.db2.gz JGEICZWOCNFTCX-UHFFFAOYSA-N 1 2 305.382 0.009 50 0 DCAALO CC(C)OC(=O)c1nnn(-c2nonc2N)c1C[NH+]1CCCC1 ZINC000000052360 395679722 /nfs/dbraw/zinc/67/97/22/395679722.db2.gz XNCXTZBIMKUYBH-UHFFFAOYSA-N 1 2 321.341 0.394 50 0 DCAALO COC(=O)c1ccc(CSC2=[NH+]CN(CCO)CN2)cc1 ZINC000001473441 395681017 /nfs/dbraw/zinc/68/10/17/395681017.db2.gz HJBSZNVHUQAEMO-UHFFFAOYSA-N 1 2 309.391 0.875 50 0 DCAALO CN(C(=O)Cc1cn2ccccc2[nH+]1)[C@H]1CCS(=O)(=O)C1 ZINC000029959177 395701201 /nfs/dbraw/zinc/70/12/01/395701201.db2.gz LCACKKFSXBQGCY-LBPRGKRZSA-N 1 2 307.375 0.522 50 0 DCAALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)c1cnccn1 ZINC000031941442 395708427 /nfs/dbraw/zinc/70/84/27/395708427.db2.gz RWACFCRPWNHXTH-AWEZNQCLSA-N 1 2 308.407 0.414 50 0 DCAALO COC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000036073959 395721993 /nfs/dbraw/zinc/72/19/93/395721993.db2.gz MFHABSHMJVJUQD-UHFFFAOYSA-N 1 2 313.379 0.801 50 0 DCAALO CCCc1noc(C[N@@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000084759054 395698987 /nfs/dbraw/zinc/69/89/87/395698987.db2.gz FNRBQEFHKRKTOD-HNNXBMFYSA-N 1 2 321.381 0.927 50 0 DCAALO CCCc1noc(C[N@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000084759054 395698990 /nfs/dbraw/zinc/69/89/90/395698990.db2.gz FNRBQEFHKRKTOD-HNNXBMFYSA-N 1 2 321.381 0.927 50 0 DCAALO O=S(=O)(NCC[NH+]1CCN(c2ccccc2)CC1)C1CC1 ZINC000038587841 395732484 /nfs/dbraw/zinc/73/24/84/395732484.db2.gz XPBIJYKCWCKRMP-UHFFFAOYSA-N 1 2 309.435 0.890 50 0 DCAALO C[C@@]1(O)CC[N@H+](CC(=O)N2CCOc3ccccc32)C[C@@H]1O ZINC000096130880 395745713 /nfs/dbraw/zinc/74/57/13/395745713.db2.gz XBCDDMYWOSUKSV-GOEBONIOSA-N 1 2 306.362 0.230 50 0 DCAALO C[C@@]1(O)CC[N@@H+](CC(=O)N2CCOc3ccccc32)C[C@@H]1O ZINC000096130880 395745716 /nfs/dbraw/zinc/74/57/16/395745716.db2.gz XBCDDMYWOSUKSV-GOEBONIOSA-N 1 2 306.362 0.230 50 0 DCAALO O=C(N[C@@H]1CCc2[nH+]ccn2C1)[C@H]1CC(=O)N(CC2CC2)C1 ZINC000097197931 395755696 /nfs/dbraw/zinc/75/56/96/395755696.db2.gz ULQNLFMYSNGFJK-QWHCGFSZSA-N 1 2 302.378 0.573 50 0 DCAALO OCc1csc(N2CCN(Cc3[nH]cc[nH+]3)C[C@@H](O)C2)n1 ZINC000097272537 395756377 /nfs/dbraw/zinc/75/63/77/395756377.db2.gz UIYVKAZLUBGSIE-LLVKDONJSA-N 1 2 309.395 0.042 50 0 DCAALO O=C(C[C@@H]1Oc2ccccc2NC1=O)NCCc1c[nH+]c[nH]1 ZINC000096232434 395750935 /nfs/dbraw/zinc/75/09/35/395750935.db2.gz FPKJOKYFJWQIDG-ZDUSSCGKSA-N 1 2 300.318 0.858 50 0 DCAALO O=C(C[C@@H]1Oc2ccccc2NC1=O)NCCc1c[nH]c[nH+]1 ZINC000096232434 395750938 /nfs/dbraw/zinc/75/09/38/395750938.db2.gz FPKJOKYFJWQIDG-ZDUSSCGKSA-N 1 2 300.318 0.858 50 0 DCAALO CSCC[NH+]1CCN(C(=O)c2cc3ncccn3n2)CC1 ZINC000097528073 395758560 /nfs/dbraw/zinc/75/85/60/395758560.db2.gz HBTWFRFJYWQDSB-UHFFFAOYSA-N 1 2 305.407 0.850 50 0 DCAALO O=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc(C[NH+]2CCCC2)o1 ZINC000097514458 395758607 /nfs/dbraw/zinc/75/86/07/395758607.db2.gz LXDJZFMSZJTNFA-NSHDSACASA-N 1 2 310.375 0.916 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cc(=O)[nH]c2cc(F)ccc21 ZINC000097506099 395758647 /nfs/dbraw/zinc/75/86/47/395758647.db2.gz JFGXXEMAVDORIR-UHFFFAOYSA-N 1 2 319.336 0.729 50 0 DCAALO Cc1nc2cc(C(=O)NCCC[N@@H+]3CCNC(=O)C3)ccc2[nH]1 ZINC000097698709 395760535 /nfs/dbraw/zinc/76/05/35/395760535.db2.gz CVPIWNXYHCJQSB-UHFFFAOYSA-N 1 2 315.377 0.423 50 0 DCAALO Cc1nc2cc(C(=O)NCCC[N@H+]3CCNC(=O)C3)ccc2[nH]1 ZINC000097698709 395760536 /nfs/dbraw/zinc/76/05/36/395760536.db2.gz CVPIWNXYHCJQSB-UHFFFAOYSA-N 1 2 315.377 0.423 50 0 DCAALO CCN1C[C@H](C(=O)NCCc2cn3ccccc3[nH+]2)CC1=O ZINC000046195638 395772580 /nfs/dbraw/zinc/77/25/80/395772580.db2.gz QZRHRAFLLPZBGQ-GFCCVEGCSA-N 1 2 300.362 0.861 50 0 DCAALO C[C@@H]1CCNC(=O)[C@@H]1NC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000193750069 395777940 /nfs/dbraw/zinc/77/79/40/395777940.db2.gz UFQVSLHBXXBUJF-BXUZGUMPSA-N 1 2 315.377 0.701 50 0 DCAALO CC(=O)N1CCC(NC(=O)NCc2ccc[nH+]c2N(C)C)CC1 ZINC000048154688 395809433 /nfs/dbraw/zinc/80/94/33/395809433.db2.gz HYBYRYNYPVKKII-UHFFFAOYSA-N 1 2 319.409 0.958 50 0 DCAALO O=C(Cc1ccccn1)N1CCCO[C@@H](C[NH+]2CCOCC2)C1 ZINC000215397938 395836826 /nfs/dbraw/zinc/83/68/26/395836826.db2.gz MZTHHVBWUANVMV-INIZCTEOSA-N 1 2 319.405 0.574 50 0 DCAALO C[C@H]1CN(C(=O)CCNc2[nH+]cnc3c2cnn3C)C[C@H](C)O1 ZINC000052445202 395863239 /nfs/dbraw/zinc/86/32/39/395863239.db2.gz ZZRXCECZQRXLSN-QWRGUYRKSA-N 1 2 318.381 0.801 50 0 DCAALO CN(C)c1noc(CNC(=O)N(C)CCCn2cc[nH+]c2)n1 ZINC000225853470 395864505 /nfs/dbraw/zinc/86/45/05/395864505.db2.gz QGSHQTCULJFELM-UHFFFAOYSA-N 1 2 307.358 0.564 50 0 DCAALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057286395 395942347 /nfs/dbraw/zinc/94/23/47/395942347.db2.gz GGYCZUDRINBXJD-LLVKDONJSA-N 1 2 308.357 0.792 50 0 DCAALO Cn1nccc1C(=O)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000063542102 395978685 /nfs/dbraw/zinc/97/86/85/395978685.db2.gz MUHXNBJTOOFXLH-AWEZNQCLSA-N 1 2 310.423 0.358 50 0 DCAALO COc1ccc(CNC(=O)[C@H](O)c2c[nH+]cn2C)c(OC)c1 ZINC000253405169 396027076 /nfs/dbraw/zinc/02/70/76/396027076.db2.gz HSQXTZRLYUCENN-CQSZACIVSA-N 1 2 305.334 0.787 50 0 DCAALO COCC[N@@H+]1CCN(CCS(=O)(=O)C(F)(F)F)C[C@H]1C ZINC000069844736 396091708 /nfs/dbraw/zinc/09/17/08/396091708.db2.gz DLMFDZGRTAZNPL-SNVBAGLBSA-N 1 2 318.361 0.574 50 0 DCAALO COCC[N@H+]1CCN(CCS(=O)(=O)C(F)(F)F)C[C@H]1C ZINC000069844736 396091710 /nfs/dbraw/zinc/09/17/10/396091710.db2.gz DLMFDZGRTAZNPL-SNVBAGLBSA-N 1 2 318.361 0.574 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2c(C)noc2C)CC1 ZINC000072269660 396128768 /nfs/dbraw/zinc/12/87/68/396128768.db2.gz OMINJDOPLSSEPQ-ZDUSSCGKSA-N 1 2 311.382 0.447 50 0 DCAALO Cc1noc([C@@H](C)N2CC[NH+](CCn3ccccc3=O)CC2)n1 ZINC000069348215 396076110 /nfs/dbraw/zinc/07/61/10/396076110.db2.gz TWFOBUZBPTYBJV-CYBMUJFWSA-N 1 2 317.393 0.919 50 0 DCAALO C[C@@H]1C[N@H+](CCCS(C)(=O)=O)CCN1Cc1nccn1C ZINC000069442865 396078567 /nfs/dbraw/zinc/07/85/67/396078567.db2.gz GRHBPVZMAWRCDE-CYBMUJFWSA-N 1 2 314.455 0.361 50 0 DCAALO C[C@@H]1C[N@@H+](CCCS(C)(=O)=O)CCN1Cc1nccn1C ZINC000069442865 396078573 /nfs/dbraw/zinc/07/85/73/396078573.db2.gz GRHBPVZMAWRCDE-CYBMUJFWSA-N 1 2 314.455 0.361 50 0 DCAALO C[C@H](c1cccnc1)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000069463701 396079566 /nfs/dbraw/zinc/07/95/66/396079566.db2.gz LIDWOOGVJBPJOE-OAHLLOKOSA-N 1 2 318.421 0.619 50 0 DCAALO C[C@H](c1cccnc1)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000069463701 396079567 /nfs/dbraw/zinc/07/95/67/396079567.db2.gz LIDWOOGVJBPJOE-OAHLLOKOSA-N 1 2 318.421 0.619 50 0 DCAALO CCc1cnc(CN(C)[C@@H]2CC[N@H+](CCS(C)(=O)=O)C2)o1 ZINC000076047785 396193000 /nfs/dbraw/zinc/19/30/00/396193000.db2.gz IIZQANAPPNVNKG-GFCCVEGCSA-N 1 2 315.439 0.788 50 0 DCAALO CCc1cnc(CN(C)[C@@H]2CC[N@@H+](CCS(C)(=O)=O)C2)o1 ZINC000076047785 396193003 /nfs/dbraw/zinc/19/30/03/396193003.db2.gz IIZQANAPPNVNKG-GFCCVEGCSA-N 1 2 315.439 0.788 50 0 DCAALO CCn1nc(C(=O)N2C[C@@H](C)[C@H]([NH+]3CCOCC3)C2)ccc1=O ZINC000076053293 396194913 /nfs/dbraw/zinc/19/49/13/396194913.db2.gz PSLBLSKJYFUXOK-TZMCWYRMSA-N 1 2 320.393 0.056 50 0 DCAALO COCCN1CCN(Cc2c[nH+]c3ccc(C)cn23)CC1=O ZINC000181578117 396239541 /nfs/dbraw/zinc/23/95/41/396239541.db2.gz YCXIOJMWSLVESU-UHFFFAOYSA-N 1 2 302.378 0.933 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@@H+]([C@@H]3C[C@H](C)OC3=O)C2)no1 ZINC000078891527 396255987 /nfs/dbraw/zinc/25/59/87/396255987.db2.gz DNVYURGPNXMUQJ-QJPTWQEYSA-N 1 2 308.382 0.842 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@H+]([C@@H]3C[C@H](C)OC3=O)C2)no1 ZINC000078891527 396255991 /nfs/dbraw/zinc/25/59/91/396255991.db2.gz DNVYURGPNXMUQJ-QJPTWQEYSA-N 1 2 308.382 0.842 50 0 DCAALO COCC(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000077666397 396227936 /nfs/dbraw/zinc/22/79/36/396227936.db2.gz TXTQXBRZNZQEMB-AWEZNQCLSA-N 1 2 308.378 0.217 50 0 DCAALO O=C(Nc1cc(F)cc(F)c1)N[C@H](CO)C[NH+]1CCOCC1 ZINC000630093830 396940395 /nfs/dbraw/zinc/94/03/95/396940395.db2.gz RIBQICLMZLBSML-ZDUSSCGKSA-N 1 2 315.320 0.779 50 0 DCAALO O=C(Cn1cc([N+](=O)[O-])cn1)N1CCC[C@H]([NH+]2CCOCC2)C1 ZINC000572234513 397036265 /nfs/dbraw/zinc/03/62/65/397036265.db2.gz BYIGXIKZCWABDS-LBPRGKRZSA-N 1 2 323.353 0.115 50 0 DCAALO Cc1nn(C)c(C)c1C(=O)N1CC[C@@H]([NH+]2CCOCC2)[C@H]1C ZINC000378029480 397182859 /nfs/dbraw/zinc/18/28/59/397182859.db2.gz UYJRJHJGLBNPIC-TZMCWYRMSA-N 1 2 306.410 0.972 50 0 DCAALO c1nc2c(ncnc2NC[C@]2([NH+]3CCOCC3)CCSC2)[nH]1 ZINC000044975864 415238563 /nfs/dbraw/zinc/23/85/63/415238563.db2.gz GOKVBFHSKUPHJA-CQSZACIVSA-N 1 2 320.422 0.973 50 0 DCAALO CN1C[C@]2(CCN(C(=O)c3[nH]nc4c3C[N@H+](C)CC4)C2)OC1=O ZINC000072145672 415409996 /nfs/dbraw/zinc/40/99/96/415409996.db2.gz CIXODAKJUQCTAR-HNNXBMFYSA-N 1 2 319.365 0.064 50 0 DCAALO CN1C[C@]2(CCN(C(=O)c3[nH]nc4c3C[N@@H+](C)CC4)C2)OC1=O ZINC000072145672 415410004 /nfs/dbraw/zinc/41/00/04/415410004.db2.gz CIXODAKJUQCTAR-HNNXBMFYSA-N 1 2 319.365 0.064 50 0 DCAALO CCn1cc(S(=O)(=O)NCC[C@H]2C[N@H+](CC)CCO2)cn1 ZINC000067677178 415379389 /nfs/dbraw/zinc/37/93/89/415379389.db2.gz VWONHVCLMNNPGR-LBPRGKRZSA-N 1 2 316.427 0.292 50 0 DCAALO CCn1cc(S(=O)(=O)NCC[C@H]2C[N@@H+](CC)CCO2)cn1 ZINC000067677178 415379398 /nfs/dbraw/zinc/37/93/98/415379398.db2.gz VWONHVCLMNNPGR-LBPRGKRZSA-N 1 2 316.427 0.292 50 0 DCAALO C[C@@H]1C[N@H+](CC(=O)NC2CCOCC2)CCN1c1nccs1 ZINC000095351874 415548375 /nfs/dbraw/zinc/54/83/75/415548375.db2.gz LGWVWUSGEMWVMD-GFCCVEGCSA-N 1 2 324.450 0.949 50 0 DCAALO C[C@@H]1C[N@@H+](CC(=O)NC2CCOCC2)CCN1c1nccs1 ZINC000095351874 415548383 /nfs/dbraw/zinc/54/83/83/415548383.db2.gz LGWVWUSGEMWVMD-GFCCVEGCSA-N 1 2 324.450 0.949 50 0 DCAALO C[C@@H](C(N)=O)[NH+]1CCN(c2ncc(Br)cn2)CC1 ZINC000095356519 415552462 /nfs/dbraw/zinc/55/24/62/415552462.db2.gz HBGKZBPDILDFKJ-QMMMGPOBSA-N 1 2 314.187 0.235 50 0 DCAALO Cn1ncc2c1ncc(C(=O)NCc1cn3ccccc3[nH+]1)c2O ZINC000096004524 415567129 /nfs/dbraw/zinc/56/71/29/415567129.db2.gz IXDYSDDSBPOSND-UHFFFAOYSA-N 1 2 322.328 0.839 50 0 DCAALO CNC(=O)C[N@H+](C)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1=O ZINC000102815179 415601292 /nfs/dbraw/zinc/60/12/92/415601292.db2.gz ZJYJDVWOPLSQFJ-GFCCVEGCSA-N 1 2 323.780 0.645 50 0 DCAALO CNC(=O)C[N@@H+](C)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1=O ZINC000102815179 415601299 /nfs/dbraw/zinc/60/12/99/415601299.db2.gz ZJYJDVWOPLSQFJ-GFCCVEGCSA-N 1 2 323.780 0.645 50 0 DCAALO Cc1ccc(-n2cc[nH+]c2)c(C(=O)NCCc2nnc(N)o2)c1 ZINC000355095501 415845196 /nfs/dbraw/zinc/84/51/96/415845196.db2.gz BMQVHVYKKUDIOL-UHFFFAOYSA-N 1 2 312.333 1.118 50 0 DCAALO CS(=O)(=O)N[C@@H]1CC[N@@H+]([C@H]2CCc3ccccc3NC2=O)C1 ZINC000248905800 416333861 /nfs/dbraw/zinc/33/38/61/416333861.db2.gz WNACEIQICXNXKR-OCCSQVGLSA-N 1 2 323.418 0.563 50 0 DCAALO CS(=O)(=O)N[C@@H]1CC[N@H+]([C@H]2CCc3ccccc3NC2=O)C1 ZINC000248905800 416333862 /nfs/dbraw/zinc/33/38/62/416333862.db2.gz WNACEIQICXNXKR-OCCSQVGLSA-N 1 2 323.418 0.563 50 0 DCAALO Cc1c[nH]c(C(=O)N[C@H]2C[C@@H](c3nnc(C[NH+](C)C)n3C)C2)n1 ZINC000244774107 416331119 /nfs/dbraw/zinc/33/11/19/416331119.db2.gz PODGLSDOYHGPRO-PHIMTYICSA-N 1 2 317.397 0.584 50 0 DCAALO CC(C)(C)OC(=O)[C@@]1(C)CCC[N@@H+]1CCN1C(=O)CNC1=O ZINC000585123439 416517234 /nfs/dbraw/zinc/51/72/34/416517234.db2.gz HOGJZKIMCQNMSW-OAHLLOKOSA-N 1 2 311.382 0.734 50 0 DCAALO CC(C)(C)OC(=O)[C@@]1(C)CCC[N@H+]1CCN1C(=O)CNC1=O ZINC000585123439 416517241 /nfs/dbraw/zinc/51/72/41/416517241.db2.gz HOGJZKIMCQNMSW-OAHLLOKOSA-N 1 2 311.382 0.734 50 0 DCAALO COCc1nc(NCc2[nH+]ccn2C)cc([C@H]2CCOC2)n1 ZINC000426387339 416763779 /nfs/dbraw/zinc/76/37/79/416763779.db2.gz VSZXOGLCHJVVJL-NSHDSACASA-N 1 2 303.366 1.473 50 0 DCAALO Cc1csc(S(=O)(=O)NC[C@H]2C[N@@H+](C)CCN2C)c1 ZINC000451184572 417314625 /nfs/dbraw/zinc/31/46/25/417314625.db2.gz AFHYEVOVANRKRI-NSHDSACASA-N 1 2 303.453 0.581 50 0 DCAALO Cc1csc(S(=O)(=O)NC[C@H]2C[N@H+](C)CCN2C)c1 ZINC000451184572 417314627 /nfs/dbraw/zinc/31/46/27/417314627.db2.gz AFHYEVOVANRKRI-NSHDSACASA-N 1 2 303.453 0.581 50 0 DCAALO Cn1nc(C(=O)N2CCC[C@@H](Oc3cc[nH+]cc3)C2)ccc1=O ZINC000575606291 417540424 /nfs/dbraw/zinc/54/04/24/417540424.db2.gz NSFBQFRWZXPKID-CYBMUJFWSA-N 1 2 314.345 0.859 50 0 DCAALO C[C@@H](CS(C)(=O)=O)[N@@H+]1CCCN(C(=O)C2CCC2)CC1 ZINC000670447673 547094994 /nfs/dbraw/zinc/09/49/94/547094994.db2.gz DCKVRLZKCOSUQW-LBPRGKRZSA-N 1 2 302.440 0.754 50 0 DCAALO C[C@@H](CS(C)(=O)=O)[N@H+]1CCCN(C(=O)C2CCC2)CC1 ZINC000670447673 547094997 /nfs/dbraw/zinc/09/49/97/547094997.db2.gz DCKVRLZKCOSUQW-LBPRGKRZSA-N 1 2 302.440 0.754 50 0 DCAALO O[C@H]1CCN(c2cc[nH+]c(N3CCCn4cncc4C3)n2)C1 ZINC000072148122 685073601 /nfs/dbraw/zinc/07/36/01/685073601.db2.gz JTNJZTWGNWUBFN-ZDUSSCGKSA-N 1 2 300.366 0.654 50 0 DCAALO CC(C)n1cnnc1C[N@H+]1C[C@@H](Cc2cnccn2)[C@H](O)C1 ZINC001704337849 1179977851 /nfs/dbraw/zinc/97/78/51/1179977851.db2.gz FRHXDUUYVYZRNW-TZMCWYRMSA-N 1 2 302.382 0.684 50 0 DCAALO CC(C)n1cnnc1C[N@@H+]1C[C@@H](Cc2cnccn2)[C@H](O)C1 ZINC001704337849 1179977854 /nfs/dbraw/zinc/97/78/54/1179977854.db2.gz FRHXDUUYVYZRNW-TZMCWYRMSA-N 1 2 302.382 0.684 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)N2CCCCCC2)C[C@H]1CCO ZINC000828747363 759088857 /nfs/dbraw/zinc/08/88/57/759088857.db2.gz WTOIENSZBVORTL-CYBMUJFWSA-N 1 2 305.444 0.106 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)N2CCCCCC2)C[C@H]1CCO ZINC000828747363 759088849 /nfs/dbraw/zinc/08/88/49/759088849.db2.gz WTOIENSZBVORTL-CYBMUJFWSA-N 1 2 305.444 0.106 50 0 DCAALO C[N@H+](C[C@H](O)C(F)(F)F)C1CN(c2ccc3nncn3n2)C1 ZINC000585592835 768081864 /nfs/dbraw/zinc/08/18/64/768081864.db2.gz UPODKCIHFANZEV-VIFPVBQESA-N 1 2 316.287 0.168 50 0 DCAALO C[N@@H+](C[C@H](O)C(F)(F)F)C1CN(c2ccc3nncn3n2)C1 ZINC000585592835 768081869 /nfs/dbraw/zinc/08/18/69/768081869.db2.gz UPODKCIHFANZEV-VIFPVBQESA-N 1 2 316.287 0.168 50 0 DCAALO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)CO)C[N@@H+]1Cc1ccoc1 ZINC000095524777 185377649 /nfs/dbraw/zinc/37/76/49/185377649.db2.gz RMDMPPXUTGXLLM-KGLIPLIRSA-N 1 2 323.393 0.199 50 0 DCAALO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)CO)C[N@H+]1Cc1ccoc1 ZINC000095524777 185377650 /nfs/dbraw/zinc/37/76/50/185377650.db2.gz RMDMPPXUTGXLLM-KGLIPLIRSA-N 1 2 323.393 0.199 50 0 DCAALO C[C@H]1CN(C(=O)c2ccc3nncn3c2)C[C@H]1[NH+]1CCOCC1 ZINC000078896763 185124882 /nfs/dbraw/zinc/12/48/82/185124882.db2.gz XSEOCTJFYMTGHF-GXTWGEPZSA-N 1 2 315.377 0.522 50 0 DCAALO C[C@@H](C(=O)N1CCOCC1)[NH+]1CCN(c2ncccc2F)CC1 ZINC000095433671 185363988 /nfs/dbraw/zinc/36/39/88/185363988.db2.gz UMZRHPYFTJACMY-ZDUSSCGKSA-N 1 2 322.384 0.590 50 0 DCAALO CN(C)c1nc(N(C)C)c2c([nH+]1)CN(C(=O)c1ncc[nH]1)CC2 ZINC000071748435 282315119 /nfs/dbraw/zinc/31/51/19/282315119.db2.gz HJANPCLDKOCCLK-UHFFFAOYSA-N 1 2 315.381 0.530 50 0 DCAALO O=C(NCCNc1cc(N2CCCC2)nc[nH+]1)c1cnccn1 ZINC000072115725 191037505 /nfs/dbraw/zinc/03/75/05/191037505.db2.gz UORNTMIAOZJOMZ-UHFFFAOYSA-N 1 2 313.365 0.709 50 0 DCAALO O=C(NCCNc1cc(N2CCCC2)[nH+]cn1)c1cnccn1 ZINC000072115725 191037508 /nfs/dbraw/zinc/03/75/08/191037508.db2.gz UORNTMIAOZJOMZ-UHFFFAOYSA-N 1 2 313.365 0.709 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(OC)c1 ZINC000072156845 191060943 /nfs/dbraw/zinc/06/09/43/191060943.db2.gz DOGBGYQAHHWDLF-LBPRGKRZSA-N 1 2 321.377 0.140 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(OC)c1 ZINC000072156845 191060945 /nfs/dbraw/zinc/06/09/45/191060945.db2.gz DOGBGYQAHHWDLF-LBPRGKRZSA-N 1 2 321.377 0.140 50 0 DCAALO CCNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(OCC)cc1 ZINC000072167765 191067080 /nfs/dbraw/zinc/06/70/80/191067080.db2.gz YUNUMVCGQJIHOV-HNNXBMFYSA-N 1 2 319.405 0.912 50 0 DCAALO CCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(OCC)cc1 ZINC000072167765 191067082 /nfs/dbraw/zinc/06/70/82/191067082.db2.gz YUNUMVCGQJIHOV-HNNXBMFYSA-N 1 2 319.405 0.912 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCC(=O)N1Cc1ccco1 ZINC000072239618 191082999 /nfs/dbraw/zinc/08/29/99/191082999.db2.gz LSDRXAUWFABLKP-AWEZNQCLSA-N 1 2 321.377 0.219 50 0 DCAALO C[C@H](CNC(=O)NC[C@H]1CN(C)CC[N@@H+]1C)Oc1ccccc1 ZINC000073060662 191275156 /nfs/dbraw/zinc/27/51/56/191275156.db2.gz VGJGUROWVVBEIT-CABCVRRESA-N 1 2 320.437 0.999 50 0 DCAALO C[C@H](CNC(=O)NC[C@H]1CN(C)CC[N@H+]1C)Oc1ccccc1 ZINC000073060662 191275158 /nfs/dbraw/zinc/27/51/58/191275158.db2.gz VGJGUROWVVBEIT-CABCVRRESA-N 1 2 320.437 0.999 50 0 DCAALO CS(=O)(=O)N1CCC(C(=O)NCCCn2cc[nH+]c2)CC1 ZINC000004911497 181172144 /nfs/dbraw/zinc/17/21/44/181172144.db2.gz SOYPKFWCEFFYRD-UHFFFAOYSA-N 1 2 314.411 0.061 50 0 DCAALO NC(=O)c1ccccc1NC(=O)C[NH+]1CCC2(CC1)OCCO2 ZINC000006699264 181372235 /nfs/dbraw/zinc/37/22/35/181372235.db2.gz LSXDDLPTVRSKLO-UHFFFAOYSA-N 1 2 319.361 0.563 50 0 DCAALO CNS(=O)(=O)c1ccc(F)c(C(=O)N2CC[NH+](C)CC2)c1 ZINC000014165019 181931680 /nfs/dbraw/zinc/93/16/80/181931680.db2.gz QZKBOKQZHPGVJU-UHFFFAOYSA-N 1 2 315.370 0.121 50 0 DCAALO Cc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCCO1 ZINC000020910682 182253619 /nfs/dbraw/zinc/25/36/19/182253619.db2.gz WYUIWFQIFZRPTC-OAHLLOKOSA-N 1 2 317.389 0.849 50 0 DCAALO Cc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCCO1 ZINC000020910682 182253620 /nfs/dbraw/zinc/25/36/20/182253620.db2.gz WYUIWFQIFZRPTC-OAHLLOKOSA-N 1 2 317.389 0.849 50 0 DCAALO CC(C)(CNC(=O)Cn1nnc2ccccc21)[NH+]1CCOCC1 ZINC000041797129 183220906 /nfs/dbraw/zinc/22/09/06/183220906.db2.gz SMQUYVCEHFHOHB-UHFFFAOYSA-N 1 2 317.393 0.658 50 0 DCAALO Cc1nn(C[C@@H](O)C[NH+]2CCOCC2)c(=O)c2ccccc12 ZINC000042755871 183305640 /nfs/dbraw/zinc/30/56/40/183305640.db2.gz ZFGTUUIAGSZCAR-ZDUSSCGKSA-N 1 2 303.362 0.398 50 0 DCAALO COc1ccc(CC(=O)N2CC[NH+]([C@H](C)C(N)=O)CC2)cc1 ZINC000058392335 184111585 /nfs/dbraw/zinc/11/15/85/184111585.db2.gz LSJYVNVEHPRFHD-GFCCVEGCSA-N 1 2 305.378 0.256 50 0 DCAALO Cc1csc([C@H]2C[N@H+](CCCN3C(=O)CNC3=O)CCO2)n1 ZINC000065531115 184360871 /nfs/dbraw/zinc/36/08/71/184360871.db2.gz ILIJWXLQEQQKFI-LLVKDONJSA-N 1 2 324.406 0.767 50 0 DCAALO Cc1csc([C@H]2C[N@@H+](CCCN3C(=O)CNC3=O)CCO2)n1 ZINC000065531115 184360873 /nfs/dbraw/zinc/36/08/73/184360873.db2.gz ILIJWXLQEQQKFI-LLVKDONJSA-N 1 2 324.406 0.767 50 0 DCAALO O=C1CNC(=O)N1CC[N@@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000075609391 296338855 /nfs/dbraw/zinc/33/88/55/296338855.db2.gz UFCMTJMEKRPSRK-CYBMUJFWSA-N 1 2 307.325 0.751 50 0 DCAALO O=C1CNC(=O)N1CC[N@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000075609391 296338856 /nfs/dbraw/zinc/33/88/56/296338856.db2.gz UFCMTJMEKRPSRK-CYBMUJFWSA-N 1 2 307.325 0.751 50 0 DCAALO O=C(NCc1ccoc1)N1CCCO[C@H](C[NH+]2CCOCC2)C1 ZINC000426618336 257245347 /nfs/dbraw/zinc/24/53/47/257245347.db2.gz MVCLRFFQVFBRGR-OAHLLOKOSA-N 1 2 323.393 0.912 50 0 DCAALO C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C[C@H]1[NH+]1CCOCC1 ZINC000257365936 257257179 /nfs/dbraw/zinc/25/71/79/257257179.db2.gz CPDDEVQMVJGBTP-SLBVQIDZSA-N 1 2 318.421 0.703 50 0 DCAALO Cc1ccsc1C[N@H+](C)CCS(=O)(=O)CCC(N)=O ZINC000015311885 395689961 /nfs/dbraw/zinc/68/99/61/395689961.db2.gz AYKJXUWXPDEJHB-UHFFFAOYSA-N 1 2 304.437 0.779 50 0 DCAALO Cc1ccsc1C[N@@H+](C)CCS(=O)(=O)CCC(N)=O ZINC000015311885 395689962 /nfs/dbraw/zinc/68/99/62/395689962.db2.gz AYKJXUWXPDEJHB-UHFFFAOYSA-N 1 2 304.437 0.779 50 0 DCAALO Cc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@H](C)C2 ZINC000020591378 395691360 /nfs/dbraw/zinc/69/13/60/395691360.db2.gz RYBQITVLNRTVGL-LLVKDONJSA-N 1 2 304.394 0.664 50 0 DCAALO CC[NH+](CC)Cc1c(C(=O)OC(C)C)nnn1-c1nonc1N ZINC000000052358 395679746 /nfs/dbraw/zinc/67/97/46/395679746.db2.gz RNWZRRILQLWPJO-UHFFFAOYSA-N 1 2 323.357 0.640 50 0 DCAALO CCc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](C)O)CC2)s1 ZINC000085467179 395700805 /nfs/dbraw/zinc/70/08/05/395700805.db2.gz RTBYIBLUYITFJZ-NSHDSACASA-N 1 2 318.464 0.998 50 0 DCAALO C[C@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CCC(O)CC1 ZINC000032759376 395712635 /nfs/dbraw/zinc/71/26/35/395712635.db2.gz BOCVBMLAKOPDHI-LLVKDONJSA-N 1 2 303.362 0.817 50 0 DCAALO CC[N@H+](CCn1nc2ccccn2c1=O)CC(=O)NC(C)C ZINC000032803996 395713838 /nfs/dbraw/zinc/71/38/38/395713838.db2.gz GJVIHSQTDQFTOT-UHFFFAOYSA-N 1 2 305.382 0.343 50 0 DCAALO CC[N@@H+](CCn1nc2ccccn2c1=O)CC(=O)NC(C)C ZINC000032803996 395713840 /nfs/dbraw/zinc/71/38/40/395713840.db2.gz GJVIHSQTDQFTOT-UHFFFAOYSA-N 1 2 305.382 0.343 50 0 DCAALO O=C(CNC(=O)NCC1CCCC1)NCCCn1cc[nH+]c1 ZINC000089884693 395715810 /nfs/dbraw/zinc/71/58/10/395715810.db2.gz ZWSRXLMHXIHZDW-UHFFFAOYSA-N 1 2 307.398 0.879 50 0 DCAALO Cc1cccc(N2CC[NH+](CC(=O)N3CCNC3=O)CC2)c1C ZINC000035338831 395720154 /nfs/dbraw/zinc/72/01/54/395720154.db2.gz FTRRPEUYUDOPJO-UHFFFAOYSA-N 1 2 316.405 0.977 50 0 DCAALO Cc1nc2ccccc2c(=O)n1C[C@H](O)C[NH+]1CCOCC1 ZINC000028920520 395696339 /nfs/dbraw/zinc/69/63/39/395696339.db2.gz KBKRTEUREGNSIL-CYBMUJFWSA-N 1 2 303.362 0.398 50 0 DCAALO C[C@@]1(O)CCN(C(=O)CCc2cn3ccccc3[nH+]2)C[C@@H]1O ZINC000096162939 395746830 /nfs/dbraw/zinc/74/68/30/395746830.db2.gz COZALXJWGPJONN-XJKSGUPXSA-N 1 2 303.362 0.611 50 0 DCAALO CN(C)C(=O)N1CCC(C(=O)N2CCc3[nH]c[nH+]c3C2)CC1 ZINC000096150783 395746221 /nfs/dbraw/zinc/74/62/21/395746221.db2.gz GCVHKGCWPPGKPA-UHFFFAOYSA-N 1 2 305.382 0.688 50 0 DCAALO CN(C)C(=O)N1CCC(C(=O)N2CCc3[nH+]c[nH]c3C2)CC1 ZINC000096150783 395746222 /nfs/dbraw/zinc/74/62/22/395746222.db2.gz GCVHKGCWPPGKPA-UHFFFAOYSA-N 1 2 305.382 0.688 50 0 DCAALO CC(C)[N@H+](CCS(C)(=O)=O)Cc1cc(=O)n2ccccc2n1 ZINC000096485418 395753733 /nfs/dbraw/zinc/75/37/33/395753733.db2.gz BSSMLYXLDRHDIW-UHFFFAOYSA-N 1 2 323.418 0.950 50 0 DCAALO CC(C)[N@@H+](CCS(C)(=O)=O)Cc1cc(=O)n2ccccc2n1 ZINC000096485418 395753734 /nfs/dbraw/zinc/75/37/34/395753734.db2.gz BSSMLYXLDRHDIW-UHFFFAOYSA-N 1 2 323.418 0.950 50 0 DCAALO C[C@@H]1C[NH+]=C(N2CCN(c3ncnc4nc[nH]c43)CC2)S1 ZINC000096453748 395753825 /nfs/dbraw/zinc/75/38/25/395753825.db2.gz SEYAMANOUSYKEG-SECBINFHSA-N 1 2 303.395 0.966 50 0 DCAALO C[C@@H](Nc1[nH+]cnc2c1cnn2CCO)C(=O)N1CCCCC1 ZINC000097200346 395755475 /nfs/dbraw/zinc/75/54/75/395755475.db2.gz PVBXQKDZXDJVOU-LLVKDONJSA-N 1 2 318.381 0.632 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@H]1CC(=O)Nc2ccccc21 ZINC000046889717 395781939 /nfs/dbraw/zinc/78/19/39/395781939.db2.gz JXDLAMNHFMUMKR-OCCSQVGLSA-N 1 2 317.389 0.949 50 0 DCAALO C[NH+](C)[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccco1 ZINC000048261375 395811644 /nfs/dbraw/zinc/81/16/44/395811644.db2.gz HCRBONQYZXICIS-MNOVXSKESA-N 1 2 315.395 0.369 50 0 DCAALO Cc1cc(=O)[nH]c(CCNC(=O)C[N@@H+](C)Cc2cccnc2)n1 ZINC000219740717 395846251 /nfs/dbraw/zinc/84/62/51/395846251.db2.gz FQNRDGIESRBZCG-UHFFFAOYSA-N 1 2 315.377 0.264 50 0 DCAALO Cc1cc(=O)[nH]c(CCNC(=O)C[N@H+](C)Cc2cccnc2)n1 ZINC000219740717 395846253 /nfs/dbraw/zinc/84/62/53/395846253.db2.gz FQNRDGIESRBZCG-UHFFFAOYSA-N 1 2 315.377 0.264 50 0 DCAALO CC(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCCn1cc[nH+]c1 ZINC000220336183 395847975 /nfs/dbraw/zinc/84/79/75/395847975.db2.gz QZBPGDVVRBSPCO-FAAHXZRKSA-N 1 2 306.366 0.072 50 0 DCAALO C[C@@H](C(=O)NCC(F)(F)F)[N@@H+]1CC[C@@H](CN2CCOCC2)C1 ZINC000221940457 395851456 /nfs/dbraw/zinc/85/14/56/395851456.db2.gz CCYVEKVJHLBPKP-RYUDHWBXSA-N 1 2 323.359 0.708 50 0 DCAALO C[C@@H](C(=O)NCC(F)(F)F)[N@H+]1CC[C@@H](CN2CCOCC2)C1 ZINC000221940457 395851459 /nfs/dbraw/zinc/85/14/59/395851459.db2.gz CCYVEKVJHLBPKP-RYUDHWBXSA-N 1 2 323.359 0.708 50 0 DCAALO O=C1c2ccccc2S(=O)(=O)N1CCC[NH+]1CCOCC1 ZINC000047880081 395802266 /nfs/dbraw/zinc/80/22/66/395802266.db2.gz RSLJZINLNWGOCD-UHFFFAOYSA-N 1 2 310.375 0.553 50 0 DCAALO [NH3+][C@H]1C[C@H](c2cc(NCCc3n[nH]c(=O)[nH]3)nc(C3CC3)n2)C1 ZINC000244866660 395925715 /nfs/dbraw/zinc/92/57/15/395925715.db2.gz WAEZDCVZUIUGCT-MGCOHNPYSA-N 1 2 315.381 0.625 50 0 DCAALO COCc1nc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)no1 ZINC000244873503 395925815 /nfs/dbraw/zinc/92/58/15/395925815.db2.gz WRIJNKNBAKDSSP-NEPJUHHUSA-N 1 2 316.361 0.997 50 0 DCAALO COCc1nc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)no1 ZINC000244873503 395925818 /nfs/dbraw/zinc/92/58/18/395925818.db2.gz WRIJNKNBAKDSSP-NEPJUHHUSA-N 1 2 316.361 0.997 50 0 DCAALO Cc1ccc(C(=O)N2CC[NH+]([C@@H]3COC[C@H]3O)CC2)cc1F ZINC000225846812 395864441 /nfs/dbraw/zinc/86/44/41/395864441.db2.gz ZGYZFDWFRHLCAP-HUUCEWRRSA-N 1 2 308.353 0.652 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccccc1F ZINC000229498815 395874992 /nfs/dbraw/zinc/87/49/92/395874992.db2.gz IHULNDNOFACIOP-DOMZBBRYSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccccc1F ZINC000229498815 395874995 /nfs/dbraw/zinc/87/49/95/395874995.db2.gz IHULNDNOFACIOP-DOMZBBRYSA-N 1 2 306.341 0.852 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[N@@H+]([C@@H](C(N)=O)c2ccccc2)C1 ZINC000229620334 395875834 /nfs/dbraw/zinc/87/58/34/395875834.db2.gz ILDKEEVBDRSINW-CHWSQXEVSA-N 1 2 311.407 0.227 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[N@H+]([C@@H](C(N)=O)c2ccccc2)C1 ZINC000229620334 395875837 /nfs/dbraw/zinc/87/58/37/395875837.db2.gz ILDKEEVBDRSINW-CHWSQXEVSA-N 1 2 311.407 0.227 50 0 DCAALO Cc1cc(C(=O)NCC[NH+]2CCN(c3ncccn3)CC2)[nH]n1 ZINC000057063167 395938375 /nfs/dbraw/zinc/93/83/75/395938375.db2.gz MGOJYPMVFXHCEN-UHFFFAOYSA-N 1 2 315.381 0.060 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C1 ZINC000058341856 395953136 /nfs/dbraw/zinc/95/31/36/395953136.db2.gz YVDKIVSJRIBDFL-HIFRSBDPSA-N 1 2 317.389 0.486 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C1 ZINC000058341856 395953139 /nfs/dbraw/zinc/95/31/39/395953139.db2.gz YVDKIVSJRIBDFL-HIFRSBDPSA-N 1 2 317.389 0.486 50 0 DCAALO COc1ccc(C[N@@H+]2CC[C@@H](NS(=O)(=O)N(C)C)C2)cn1 ZINC000065267422 395991463 /nfs/dbraw/zinc/99/14/63/395991463.db2.gz LCJPYCYJBJQDAL-GFCCVEGCSA-N 1 2 314.411 0.061 50 0 DCAALO COc1ccc(C[N@H+]2CC[C@@H](NS(=O)(=O)N(C)C)C2)cn1 ZINC000065267422 395991466 /nfs/dbraw/zinc/99/14/66/395991466.db2.gz LCJPYCYJBJQDAL-GFCCVEGCSA-N 1 2 314.411 0.061 50 0 DCAALO O=C1NC[C@@H]2C[N@H+](C/C=C\c3ccc(F)cc3)CCN2C1=O ZINC000255362226 396032981 /nfs/dbraw/zinc/03/29/81/396032981.db2.gz OGIVKALTSATZGT-DDGIKZQJSA-N 1 2 303.337 0.482 50 0 DCAALO O=C1NC[C@@H]2C[N@@H+](C/C=C\c3ccc(F)cc3)CCN2C1=O ZINC000255362226 396032983 /nfs/dbraw/zinc/03/29/83/396032983.db2.gz OGIVKALTSATZGT-DDGIKZQJSA-N 1 2 303.337 0.482 50 0 DCAALO Cc1n[nH]cc1C[N@H+](C)CC(=O)Nc1ccc(C(N)=O)cc1 ZINC000252493154 396020995 /nfs/dbraw/zinc/02/09/95/396020995.db2.gz NALUSSQVACTLRH-UHFFFAOYSA-N 1 2 301.350 0.888 50 0 DCAALO Cc1n[nH]cc1C[N@@H+](C)CC(=O)Nc1ccc(C(N)=O)cc1 ZINC000252493154 396020998 /nfs/dbraw/zinc/02/09/98/396020998.db2.gz NALUSSQVACTLRH-UHFFFAOYSA-N 1 2 301.350 0.888 50 0 DCAALO CC[N@H+](CCNS(C)(=O)=O)Cc1cccc2c1OCO2 ZINC000069872468 396092956 /nfs/dbraw/zinc/09/29/56/396092956.db2.gz QKUOWXXIOXQRFY-UHFFFAOYSA-N 1 2 300.380 0.786 50 0 DCAALO CC[N@@H+](CCNS(C)(=O)=O)Cc1cccc2c1OCO2 ZINC000069872468 396092960 /nfs/dbraw/zinc/09/29/60/396092960.db2.gz QKUOWXXIOXQRFY-UHFFFAOYSA-N 1 2 300.380 0.786 50 0 DCAALO CCc1ncc2c(n1)CN(C[C@H](O)C[NH+]1CCOCC1)CC2 ZINC000069878146 396093502 /nfs/dbraw/zinc/09/35/02/396093502.db2.gz JYRYWEQYSJCFTB-CQSZACIVSA-N 1 2 306.410 0.090 50 0 DCAALO CCCc1nnc(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)o1 ZINC000071589437 396114716 /nfs/dbraw/zinc/11/47/16/396114716.db2.gz BRCPTHKUBGAZLL-LBPRGKRZSA-N 1 2 308.382 0.959 50 0 DCAALO CC(C)(C)CN(CCCO)C(=O)NCC[NH+]1CCOCC1 ZINC000071882510 396122437 /nfs/dbraw/zinc/12/24/37/396122437.db2.gz HCDIFIHDHBFNTI-UHFFFAOYSA-N 1 2 301.431 0.759 50 0 DCAALO CCN1N=C(C(=O)N[C@@H]2CCc3[nH+]c(C)cn3C2)CCC1=O ZINC000072271427 396129098 /nfs/dbraw/zinc/12/90/98/396129098.db2.gz IVTJFRKSJFMXDB-LLVKDONJSA-N 1 2 303.366 0.621 50 0 DCAALO Cc1cc(NC(=O)CN2CCN(Cc3[nH+]ccn3C)CC2)no1 ZINC000069371446 396076345 /nfs/dbraw/zinc/07/63/45/396076345.db2.gz RFHNKZFPJULKRE-UHFFFAOYSA-N 1 2 318.381 0.473 50 0 DCAALO Cn1cc([C@@H]2CCC[N@@H+]2CC(=O)N[C@@H]2CCCCNC2=O)cn1 ZINC000069631974 396085613 /nfs/dbraw/zinc/08/56/13/396085613.db2.gz BEEAVARTTSRJEE-KGLIPLIRSA-N 1 2 319.409 0.342 50 0 DCAALO Cn1cc([C@@H]2CCC[N@H+]2CC(=O)N[C@@H]2CCCCNC2=O)cn1 ZINC000069631974 396085615 /nfs/dbraw/zinc/08/56/15/396085615.db2.gz BEEAVARTTSRJEE-KGLIPLIRSA-N 1 2 319.409 0.342 50 0 DCAALO CS(=O)(=O)CCC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000075511259 396180798 /nfs/dbraw/zinc/18/07/98/396180798.db2.gz DWYAHLZYTNHFPK-CQSZACIVSA-N 1 2 310.419 0.812 50 0 DCAALO CS(=O)(=O)CCC(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000075511259 396180799 /nfs/dbraw/zinc/18/07/99/396180799.db2.gz DWYAHLZYTNHFPK-CQSZACIVSA-N 1 2 310.419 0.812 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2cccc3c2CCC3=O)C[C@H]1CCO ZINC000584884041 396631299 /nfs/dbraw/zinc/63/12/99/396631299.db2.gz NDKDCFRPBQJTQT-GFCCVEGCSA-N 1 2 302.374 0.954 50 0 DCAALO C[N@H+]1CCN(C(=O)c2cccc3c2CCC3=O)C[C@H]1CCO ZINC000584884041 396631301 /nfs/dbraw/zinc/63/13/01/396631301.db2.gz NDKDCFRPBQJTQT-GFCCVEGCSA-N 1 2 302.374 0.954 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)NCc1ccc2c(c1)OCCO2 ZINC000044909784 415232527 /nfs/dbraw/zinc/23/25/27/415232527.db2.gz JBAMLHGAHLPGSP-UHFFFAOYSA-N 1 2 321.377 0.589 50 0 DCAALO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)Cn2[nH]c(=O)ccc2=O)C1 ZINC000044952619 415238165 /nfs/dbraw/zinc/23/81/65/415238165.db2.gz VFDBBCALHWJBOJ-BETUJISGSA-N 1 2 322.409 0.433 50 0 DCAALO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)Cn2[nH]c(=O)ccc2=O)C1 ZINC000044952619 415238174 /nfs/dbraw/zinc/23/81/74/415238174.db2.gz VFDBBCALHWJBOJ-BETUJISGSA-N 1 2 322.409 0.433 50 0 DCAALO C[N@@H+](Cc1cnn(-c2ccccc2)n1)C[C@@H](O)Cn1cccn1 ZINC000044975343 415240656 /nfs/dbraw/zinc/24/06/56/415240656.db2.gz GQNDAFMKSJKNDX-MRXNPFEDSA-N 1 2 312.377 0.957 50 0 DCAALO C[N@H+](Cc1cnn(-c2ccccc2)n1)C[C@@H](O)Cn1cccn1 ZINC000044975343 415240663 /nfs/dbraw/zinc/24/06/63/415240663.db2.gz GQNDAFMKSJKNDX-MRXNPFEDSA-N 1 2 312.377 0.957 50 0 DCAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)Nc1cn[nH]c1 ZINC000045845316 415250691 /nfs/dbraw/zinc/25/06/91/415250691.db2.gz RARVKWQWEBWXGM-UHFFFAOYSA-N 1 2 302.338 0.963 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)CCn2cncn2)CC1 ZINC000047091554 415267549 /nfs/dbraw/zinc/26/75/49/415267549.db2.gz WIVWDDTVEXXZFT-UHFFFAOYSA-N 1 2 318.381 0.617 50 0 DCAALO CN1CC[C@@H](C(=O)N2CC[NH+](Cc3ccncc3)CC2)CC1=O ZINC000044381947 415221949 /nfs/dbraw/zinc/22/19/49/415221949.db2.gz VBFVROUGCBVOBL-OAHLLOKOSA-N 1 2 316.405 0.594 50 0 DCAALO CC[N@H+](Cc1c(CO)cnc(C)c1O)[C@H]1CCS(=O)(=O)C1 ZINC000067820123 415386240 /nfs/dbraw/zinc/38/62/40/415386240.db2.gz KVJNZSKOYSLZEF-LBPRGKRZSA-N 1 2 314.407 0.597 50 0 DCAALO CC[N@@H+](Cc1c(CO)cnc(C)c1O)[C@H]1CCS(=O)(=O)C1 ZINC000067820123 415386252 /nfs/dbraw/zinc/38/62/52/415386252.db2.gz KVJNZSKOYSLZEF-LBPRGKRZSA-N 1 2 314.407 0.597 50 0 DCAALO Cc1cc(C)c(CNC(=O)NC[C@@H](C)[NH+]2CCOCC2)c(=O)[nH]1 ZINC000075111120 415436346 /nfs/dbraw/zinc/43/63/46/415436346.db2.gz TXKGHYKISGAYIC-CYBMUJFWSA-N 1 2 322.409 0.512 50 0 DCAALO CN1CCN(C2CC[NH+](CC(=O)Nc3cccnc3)CC2)C1=O ZINC000075131582 415439709 /nfs/dbraw/zinc/43/97/09/415439709.db2.gz MOAIBQNSNHEYGX-UHFFFAOYSA-N 1 2 317.393 0.852 50 0 DCAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](CCO)CC3)[nH]n2)o1 ZINC000075572708 415447572 /nfs/dbraw/zinc/44/75/72/415447572.db2.gz CILFYIJSPDFMRF-UHFFFAOYSA-N 1 2 304.350 0.728 50 0 DCAALO CCn1cnnc1CNC(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000095950773 415565671 /nfs/dbraw/zinc/56/56/71/415565671.db2.gz PBUQDFOTXGCUEF-UHFFFAOYSA-N 1 2 318.381 0.918 50 0 DCAALO Cc1nc(CN[C@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCC2)oc1C ZINC000096407660 415577572 /nfs/dbraw/zinc/57/75/72/415577572.db2.gz XPTCILJDRLOWOT-STQMWFEESA-N 1 2 313.423 0.642 50 0 DCAALO COc1cncc(N2CC[NH+](C[C@H](O)C(F)(F)F)CC2)n1 ZINC000097141803 415587119 /nfs/dbraw/zinc/58/71/19/415587119.db2.gz CHXMJEZIIXIPHG-VIFPVBQESA-N 1 2 306.288 0.530 50 0 DCAALO CC(C)N(Cc1[nH+]ccn1C)C(=O)C[C@@H]1C(=O)N(C)C(=O)N1C ZINC000097155681 415587196 /nfs/dbraw/zinc/58/71/96/415587196.db2.gz FCBKMNZICSFHKS-LLVKDONJSA-N 1 2 321.381 0.440 50 0 DCAALO O=C(Cn1c(=O)oc2ccccc21)N[C@H]1CCc2[nH+]ccn2C1 ZINC000097197593 415587359 /nfs/dbraw/zinc/58/73/59/415587359.db2.gz VRZHPGPTAXTTBL-NSHDSACASA-N 1 2 312.329 0.922 50 0 DCAALO CN(CC[NH+]1CCOCC1)C(=O)N[C@@H]1CCc2n[nH]cc2C1 ZINC000121885148 415819977 /nfs/dbraw/zinc/81/99/77/415819977.db2.gz RQXHYOABMFAYLB-CYBMUJFWSA-N 1 2 307.398 0.241 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(OC)cc2OC)C[NH2+]1 ZINC000299766334 416066425 /nfs/dbraw/zinc/06/64/25/416066425.db2.gz CLPJJHCLEQBULC-CABZTGNLSA-N 1 2 308.334 0.337 50 0 DCAALO O=C([C@@H]1CCCO1)N1CC[NH+](C[C@H]2CC3(CCC3)C(=O)O2)CC1 ZINC000191921277 416291444 /nfs/dbraw/zinc/29/14/44/416291444.db2.gz OTIFYJNIRIRHOZ-KGLIPLIRSA-N 1 2 322.405 0.795 50 0 DCAALO O=C(NCc1cn2c([nH+]1)CCCC2)N[C@H]1CCc2ncnn2C1 ZINC000264913294 416339793 /nfs/dbraw/zinc/33/97/93/416339793.db2.gz QHSSJTQBYDXMIA-NSHDSACASA-N 1 2 315.381 0.625 50 0 DCAALO CCCn1cc[nH+]c1CN1CCN(C(=O)c2nc[nH]n2)CC1 ZINC000216379599 416327435 /nfs/dbraw/zinc/32/74/35/416327435.db2.gz JWAMMDFKHDLDRE-UHFFFAOYSA-N 1 2 303.370 0.369 50 0 DCAALO C[N@H+](CCNc1cc([C@@H]2CCOC2)ncn1)Cc1ncc[nH]1 ZINC000426405852 416767319 /nfs/dbraw/zinc/76/73/19/416767319.db2.gz YSROESKBDXVFOX-GFCCVEGCSA-N 1 2 302.382 1.248 50 0 DCAALO C[N@@H+](CCNc1cc([C@@H]2CCOC2)ncn1)Cc1ncc[nH]1 ZINC000426405852 416767329 /nfs/dbraw/zinc/76/73/29/416767329.db2.gz YSROESKBDXVFOX-GFCCVEGCSA-N 1 2 302.382 1.248 50 0 DCAALO Cn1cc(-c2noc(CNc3[nH+]cnc4c3cnn4C)n2)cn1 ZINC000575616987 417541130 /nfs/dbraw/zinc/54/11/30/417541130.db2.gz PEOPLWHKSJGJFD-UHFFFAOYSA-N 1 2 311.309 0.759 50 0 DCAALO CC1(C)C[C@@H]1C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1 ZINC000095972994 281326569 /nfs/dbraw/zinc/32/65/69/281326569.db2.gz GQHBUUUWDXBCOG-UTUOFQBUSA-N 1 2 300.424 0.410 50 0 DCAALO CN(CC[NH+](C)C)[C@H]1CCCN(C(=O)CCc2cc(=O)[nH]o2)C1 ZINC000072121598 289133842 /nfs/dbraw/zinc/13/38/42/289133842.db2.gz MZVSSWUTCFPGOX-ZDUSSCGKSA-N 1 2 324.425 0.797 50 0 DCAALO Cc1cc2nc(C(=O)NC[C@@H]3C[N@H+](C)CCO3)cc(C)n2n1 ZINC000534578909 334288651 /nfs/dbraw/zinc/28/86/51/334288651.db2.gz PFJUMCDWOAHTFQ-GFCCVEGCSA-N 1 2 303.366 0.407 50 0 DCAALO Cc1cc2nc(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)cc(C)n2n1 ZINC000534578909 334288652 /nfs/dbraw/zinc/28/86/52/334288652.db2.gz PFJUMCDWOAHTFQ-GFCCVEGCSA-N 1 2 303.366 0.407 50 0 DCAALO CCCc1nc(CNS(=O)(=O)N2CC[NH+](C)CC2)cs1 ZINC000534650528 334311623 /nfs/dbraw/zinc/31/16/23/334311623.db2.gz UZEVAKNGFPPMSF-UHFFFAOYSA-N 1 2 318.468 0.677 50 0 DCAALO CCOCC(=O)N1CCC(C(=O)NCCc2[nH]cc[nH+]2)CC1 ZINC000534654324 334313244 /nfs/dbraw/zinc/31/32/44/334313244.db2.gz TZLLXAKOPPEFDI-UHFFFAOYSA-N 1 2 308.382 0.344 50 0 DCAALO C=CC(=O)N1CC[NH+]([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 ZINC000328596926 526916013 /nfs/dbraw/zinc/91/60/13/526916013.db2.gz BNUAEYRCFZGPNC-OAHLLOKOSA-N 1 2 321.421 0.487 50 0 DCAALO CCCNc1ncc(C[N@H+]2C[C@@H]3COC[C@H](C2)N(C)C3=O)cn1 ZINC001704305698 1179967796 /nfs/dbraw/zinc/96/77/96/1179967796.db2.gz QTCOBYPVVWZVKW-KGLIPLIRSA-N 1 2 319.409 0.588 50 0 DCAALO CCCNc1ncc(C[N@@H+]2C[C@@H]3COC[C@H](C2)N(C)C3=O)cn1 ZINC001704305698 1179967805 /nfs/dbraw/zinc/96/78/05/1179967805.db2.gz QTCOBYPVVWZVKW-KGLIPLIRSA-N 1 2 319.409 0.588 50 0 DCAALO Cc1csc([C@@H](C)NS(=O)(=O)N2CC[NH+](C)CC2)n1 ZINC000823791195 758276100 /nfs/dbraw/zinc/27/61/00/758276100.db2.gz CCMTZJGWSPTDRR-SNVBAGLBSA-N 1 2 304.441 0.594 50 0 DCAALO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(c2cc[nH]c(=O)c2)CC1 ZINC000952880757 768947057 /nfs/dbraw/zinc/94/70/57/768947057.db2.gz LLOJHUBBXJPKDP-ZDUSSCGKSA-N 1 2 304.394 0.920 50 0 DCAALO C[NH+](C)[C@H](CNC(=O)[C@H]1CCC(=O)N1)c1c(F)cccc1F ZINC000079363159 185167217 /nfs/dbraw/zinc/16/72/17/185167217.db2.gz OTBPEGPDEOGYOF-VXGBXAGGSA-N 1 2 311.332 0.962 50 0 DCAALO CCn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)CO)CC1 ZINC000082096759 192354737 /nfs/dbraw/zinc/35/47/37/192354737.db2.gz KWJSCIAAHBEESB-UHFFFAOYSA-N 1 2 321.425 0.592 50 0 DCAALO Cc1ccc(-c2nnc(C[N@@H+]3CC[C@H](CO)[C@@H](O)C3)o2)n1C ZINC000072144905 191050571 /nfs/dbraw/zinc/05/05/71/191050571.db2.gz GKQORPNMYVZRIL-YPMHNXCESA-N 1 2 306.366 0.559 50 0 DCAALO Cc1ccc(-c2nnc(C[N@H+]3CC[C@H](CO)[C@@H](O)C3)o2)n1C ZINC000072144905 191050573 /nfs/dbraw/zinc/05/05/73/191050573.db2.gz GKQORPNMYVZRIL-YPMHNXCESA-N 1 2 306.366 0.559 50 0 DCAALO Cn1cc[nH+]c1CN1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1 ZINC000072279607 191099386 /nfs/dbraw/zinc/09/93/86/191099386.db2.gz RWATUCYJAQJRBY-UHFFFAOYSA-N 1 2 315.377 0.457 50 0 DCAALO Cn1ccnc1C[N@@H+]1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1 ZINC000072279607 191099388 /nfs/dbraw/zinc/09/93/88/191099388.db2.gz RWATUCYJAQJRBY-UHFFFAOYSA-N 1 2 315.377 0.457 50 0 DCAALO Cn1ccnc1C[N@H+]1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1 ZINC000072279607 191099389 /nfs/dbraw/zinc/09/93/89/191099389.db2.gz RWATUCYJAQJRBY-UHFFFAOYSA-N 1 2 315.377 0.457 50 0 DCAALO CCCS(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1 ZINC000072279108 191099563 /nfs/dbraw/zinc/09/95/63/191099563.db2.gz IWGXCURBXBIFGP-VXGBXAGGSA-N 1 2 313.423 0.836 50 0 DCAALO Cc1ccccc1CNC(=O)C[N@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000072293999 191110209 /nfs/dbraw/zinc/11/02/09/191110209.db2.gz PBLBXQKQFMNNKD-AWEZNQCLSA-N 1 2 324.446 0.978 50 0 DCAALO Cc1ccccc1CNC(=O)C[N@@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000072293999 191110211 /nfs/dbraw/zinc/11/02/11/191110211.db2.gz PBLBXQKQFMNNKD-AWEZNQCLSA-N 1 2 324.446 0.978 50 0 DCAALO C[C@H]1C[NH+]=C(N2CCN(C(=O)CNCC(F)(F)F)CC2)S1 ZINC000073118463 191279819 /nfs/dbraw/zinc/27/98/19/191279819.db2.gz LOEDXWKEIQTIKC-VIFPVBQESA-N 1 2 324.372 0.774 50 0 DCAALO CCn1c(Cn2cc[nH+]c2)nnc1C1CCN(C(=O)CO)CC1 ZINC000091876532 193122289 /nfs/dbraw/zinc/12/22/89/193122289.db2.gz ZYYQVLMIZXGATI-UHFFFAOYSA-N 1 2 318.381 0.241 50 0 DCAALO Cc1ncc(S(C)(=O)=O)c(NC[C@@H]2COCC[N@@H+](C)C2)n1 ZINC000095363215 193431945 /nfs/dbraw/zinc/43/19/45/193431945.db2.gz GHPOIEGPCSCCRP-NSHDSACASA-N 1 2 314.411 0.179 50 0 DCAALO Cc1ncc(S(C)(=O)=O)c(NC[C@@H]2COCC[N@H+](C)C2)n1 ZINC000095363215 193431947 /nfs/dbraw/zinc/43/19/47/193431947.db2.gz GHPOIEGPCSCCRP-NSHDSACASA-N 1 2 314.411 0.179 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCN(c2ccccc2)C1=O ZINC000021642502 182281994 /nfs/dbraw/zinc/28/19/94/182281994.db2.gz YUDBXMDZSRTHCG-OAHLLOKOSA-N 1 2 317.389 0.488 50 0 DCAALO Cc1c(Cl)c(C(=O)N[C@H](C)C[NH+]2CCOCC2)nn1C ZINC000022238449 182314059 /nfs/dbraw/zinc/31/40/59/182314059.db2.gz PEHYFXPAFXLCIM-SECBINFHSA-N 1 2 300.790 0.832 50 0 DCAALO C[NH+]1CCN(C(=O)CSc2nnc(NC3CC3)s2)CC1 ZINC000023989887 182370451 /nfs/dbraw/zinc/37/04/51/182370451.db2.gz IWHCJPKYQQLOII-UHFFFAOYSA-N 1 2 313.452 0.979 50 0 DCAALO COc1ccc2c(ccn2CC(=O)N2CC[NH+](CCO)CC2)c1 ZINC000040286886 183051081 /nfs/dbraw/zinc/05/10/81/183051081.db2.gz FCGJUTYIOAUSMS-UHFFFAOYSA-N 1 2 317.389 0.786 50 0 DCAALO CN1N=C(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)CCC1=O ZINC000040488980 183079162 /nfs/dbraw/zinc/07/91/62/183079162.db2.gz VJODKUYPQVYEFW-UHFFFAOYSA-N 1 2 315.377 0.906 50 0 DCAALO C[C@@H]1C[N@@H+](CCn2c(=O)[nH]c3ccccc3c2=O)C[C@H](C)O1 ZINC000040489984 183080073 /nfs/dbraw/zinc/08/00/73/183080073.db2.gz VVASZPPLXPTWMY-TXEJJXNPSA-N 1 2 303.362 0.799 50 0 DCAALO C[C@@H]1C[N@H+](CCn2c(=O)[nH]c3ccccc3c2=O)C[C@H](C)O1 ZINC000040489984 183080074 /nfs/dbraw/zinc/08/00/74/183080074.db2.gz VVASZPPLXPTWMY-TXEJJXNPSA-N 1 2 303.362 0.799 50 0 DCAALO O=C(NCCn1cc[nH+]c1)[C@H]1CC(=O)N(Cc2ccccn2)C1 ZINC000042720673 183301955 /nfs/dbraw/zinc/30/19/55/183301955.db2.gz PBXBVOUWVQCZKT-ZDUSSCGKSA-N 1 2 313.361 0.443 50 0 DCAALO CC(=O)NCC(=O)N(CC[NH+]1CCOCC1)Cc1ccco1 ZINC000063857787 184289603 /nfs/dbraw/zinc/28/96/03/184289603.db2.gz SOSQRLMBCVNFRL-UHFFFAOYSA-N 1 2 309.366 0.077 50 0 DCAALO CC(C)CS(=O)(=O)CCC(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065474093 184351372 /nfs/dbraw/zinc/35/13/72/184351372.db2.gz KXDYCQJAQXRKPR-GFCCVEGCSA-N 1 2 313.423 0.775 50 0 DCAALO O=C(NCc1ccc(F)c(Cn2cc[nH+]c2)c1)[C@@H]1CCC(=O)N1 ZINC000065401433 184336619 /nfs/dbraw/zinc/33/66/19/184336619.db2.gz FYVHDAMZCUVJSK-AWEZNQCLSA-N 1 2 316.336 0.965 50 0 DCAALO CN(C)C(=O)COC(=O)[C@@H](c1ccccc1)[NH+]1CCC(O)CC1 ZINC000065538213 184363023 /nfs/dbraw/zinc/36/30/23/184363023.db2.gz GLFJGGYCKHIQAB-MRXNPFEDSA-N 1 2 320.389 0.816 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N[C@H]1CCN(c2ccccc2)C1 ZINC000065610077 184373426 /nfs/dbraw/zinc/37/34/26/184373426.db2.gz GJUGIBLASQSLNA-HNNXBMFYSA-N 1 2 318.421 0.897 50 0 DCAALO CNC(=O)[C@H]1C[N@H+](Cc2ccc3c(c2)OC(F)(F)O3)CCO1 ZINC000351717410 254361615 /nfs/dbraw/zinc/36/16/15/254361615.db2.gz DTLXTGCMANYPPF-GFCCVEGCSA-N 1 2 314.288 0.955 50 0 DCAALO CNC(=O)[C@H]1C[N@@H+](Cc2ccc3c(c2)OC(F)(F)O3)CCO1 ZINC000351717410 254361617 /nfs/dbraw/zinc/36/16/17/254361617.db2.gz DTLXTGCMANYPPF-GFCCVEGCSA-N 1 2 314.288 0.955 50 0 DCAALO CCN(CC(=O)NC)C(=O)[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000058341829 134794950 /nfs/dbraw/zinc/79/49/50/134794950.db2.gz GEQHHVOVKKTZMG-ZDUSSCGKSA-N 1 2 304.394 0.893 50 0 DCAALO O=C(Cn1c2ccccc2[nH+]c1NCCO)N1CCOCC1 ZINC000012546479 395687821 /nfs/dbraw/zinc/68/78/21/395687821.db2.gz OBFHFJUILTYKHO-UHFFFAOYSA-N 1 2 304.350 0.299 50 0 DCAALO CC[N@H+](CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccccc1 ZINC000012935184 395688348 /nfs/dbraw/zinc/68/83/48/395688348.db2.gz BAFKSKVFLCVLNC-AWEZNQCLSA-N 1 2 310.419 0.812 50 0 DCAALO CC[N@@H+](CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccccc1 ZINC000012935184 395688349 /nfs/dbraw/zinc/68/83/49/395688349.db2.gz BAFKSKVFLCVLNC-AWEZNQCLSA-N 1 2 310.419 0.812 50 0 DCAALO CNC(=O)NC(=O)[C@H](C)[N@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000008093637 395683969 /nfs/dbraw/zinc/68/39/69/395683969.db2.gz ZMJZKWWJKOSCLH-VIFPVBQESA-N 1 2 310.329 0.540 50 0 DCAALO CNC(=O)NC(=O)[C@H](C)[N@@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000008093637 395683970 /nfs/dbraw/zinc/68/39/70/395683970.db2.gz ZMJZKWWJKOSCLH-VIFPVBQESA-N 1 2 310.329 0.540 50 0 DCAALO C[C@@H](C(=O)NCc1ccc[nH+]c1N1CCOCC1)n1cncn1 ZINC000029957727 395700838 /nfs/dbraw/zinc/70/08/38/395700838.db2.gz UCUGNTDYZYOBSH-LBPRGKRZSA-N 1 2 316.365 0.387 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)NC[C@H]1CCOC1 ZINC000042309536 395744058 /nfs/dbraw/zinc/74/40/58/395744058.db2.gz DNOIVSQKPLARAT-CQSZACIVSA-N 1 2 320.393 0.754 50 0 DCAALO COCC(=O)N1CCC(c2nnc(C[NH+]3CCCC3)n2C)CC1 ZINC000096148496 395746137 /nfs/dbraw/zinc/74/61/37/395746137.db2.gz QSINXOICBKOYCF-UHFFFAOYSA-N 1 2 321.425 0.763 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1cnc2sccn2c1=O ZINC000046887934 395781868 /nfs/dbraw/zinc/78/18/68/395781868.db2.gz CMNGOYZPCYJWQO-SNVBAGLBSA-N 1 2 322.390 0.207 50 0 DCAALO CC(C)c1[nH+]c2c(n1C)CCN([C@@H]1CS(=O)(=O)C[C@H]1O)C2 ZINC000106869497 395784916 /nfs/dbraw/zinc/78/49/16/395784916.db2.gz YQCBHCDFIQSWJP-CHWSQXEVSA-N 1 2 313.423 0.060 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@H]2COCCO2)CC1 ZINC000047091861 395787317 /nfs/dbraw/zinc/78/73/17/395787317.db2.gz YFKCQKOJXAHCBC-CQSZACIVSA-N 1 2 309.366 0.351 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1cnc2ccccn2c1=O ZINC000047151270 395788115 /nfs/dbraw/zinc/78/81/15/395788115.db2.gz ZBDCXTOWNQISRQ-LBPRGKRZSA-N 1 2 316.361 0.145 50 0 DCAALO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)Cn1cccnc1=O ZINC000097572297 395759152 /nfs/dbraw/zinc/75/91/52/395759152.db2.gz CBVYNVSROISTOR-LBPRGKRZSA-N 1 2 303.366 0.671 50 0 DCAALO O=C1C[C@@H]([NH2+][C@@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccc1 ZINC000102439421 395770234 /nfs/dbraw/zinc/77/02/34/395770234.db2.gz WBHBBEUMIDCPBF-ZYHUDNBSSA-N 1 2 308.359 0.095 50 0 DCAALO CCNC(=O)[C@H]1CCN(C(=O)C[N@H+](C)Cc2cccnc2)C1 ZINC000222252484 395851929 /nfs/dbraw/zinc/85/19/29/395851929.db2.gz HDCIVPGYYYEGAV-AWEZNQCLSA-N 1 2 304.394 0.498 50 0 DCAALO CCNC(=O)[C@H]1CCN(C(=O)C[N@@H+](C)Cc2cccnc2)C1 ZINC000222252484 395851932 /nfs/dbraw/zinc/85/19/32/395851932.db2.gz HDCIVPGYYYEGAV-AWEZNQCLSA-N 1 2 304.394 0.498 50 0 DCAALO CO[C@@H]1COCC[C@H]1NC(=O)C[N@@H+]1CCOc2ccccc2C1 ZINC000222552415 395852561 /nfs/dbraw/zinc/85/25/61/395852561.db2.gz IUGFECBIEXTALH-GDBMZVCRSA-N 1 2 320.389 0.801 50 0 DCAALO CO[C@@H]1COCC[C@H]1NC(=O)C[N@H+]1CCOc2ccccc2C1 ZINC000222552415 395852563 /nfs/dbraw/zinc/85/25/63/395852563.db2.gz IUGFECBIEXTALH-GDBMZVCRSA-N 1 2 320.389 0.801 50 0 DCAALO COc1cc(OC)c(OC)cc1C[N@@H+]1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000271276037 395853676 /nfs/dbraw/zinc/85/36/76/395853676.db2.gz KXBWTRLYIPBXKL-BMIGLBTASA-N 1 2 324.377 0.787 50 0 DCAALO COc1cc(OC)c(OC)cc1C[N@H+]1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000271276037 395853678 /nfs/dbraw/zinc/85/36/78/395853678.db2.gz KXBWTRLYIPBXKL-BMIGLBTASA-N 1 2 324.377 0.787 50 0 DCAALO C[C@@H](NS(C)(=O)=O)C(=O)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000223160928 395854570 /nfs/dbraw/zinc/85/45/70/395854570.db2.gz QYEZTKFAQYKHOT-LLVKDONJSA-N 1 2 314.411 0.059 50 0 DCAALO CCN1C[C@@H](C(=O)N2CC[NH+](Cc3cccnc3)CC2)CC1=O ZINC000047431713 395792299 /nfs/dbraw/zinc/79/22/99/395792299.db2.gz XFVANGVBBYXBNQ-HNNXBMFYSA-N 1 2 316.405 0.594 50 0 DCAALO NC(=O)N1CCC[C@H](C(=O)NCCc2cn3ccccc3[nH+]2)C1 ZINC000055234203 395913955 /nfs/dbraw/zinc/91/39/55/395913955.db2.gz GSCMSYXMQBPEJG-LBPRGKRZSA-N 1 2 315.377 0.784 50 0 DCAALO O=[S@@](CC[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccccc1 ZINC000229499126 395874865 /nfs/dbraw/zinc/87/48/65/395874865.db2.gz LHCXILIVVDTNIW-PEBXRYMYSA-N 1 2 320.418 0.787 50 0 DCAALO O=[S@@](CC[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccccc1 ZINC000229499126 395874869 /nfs/dbraw/zinc/87/48/69/395874869.db2.gz LHCXILIVVDTNIW-PEBXRYMYSA-N 1 2 320.418 0.787 50 0 DCAALO Cc1ccc2[nH+]c(CNC(=O)[C@@H](C)NS(C)(=O)=O)cn2c1 ZINC000063096996 395974264 /nfs/dbraw/zinc/97/42/64/395974264.db2.gz KYIJOOUALIUASZ-SNVBAGLBSA-N 1 2 310.379 0.197 50 0 DCAALO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CCO[C@@H](CCc2ccccc2)C1 ZINC000248580133 395990035 /nfs/dbraw/zinc/99/00/35/395990035.db2.gz IHPQWICKQDCEBF-JSGCOSHPSA-N 1 2 305.378 0.903 50 0 DCAALO C[C@@H](C(=O)NC(N)=O)[N@H+]1CCO[C@@H](CCc2ccccc2)C1 ZINC000248580133 395990038 /nfs/dbraw/zinc/99/00/38/395990038.db2.gz IHPQWICKQDCEBF-JSGCOSHPSA-N 1 2 305.378 0.903 50 0 DCAALO COC(=O)C[NH+]1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1 ZINC000067742854 396032604 /nfs/dbraw/zinc/03/26/04/396032604.db2.gz FAWMIJQWWQGJBI-UHFFFAOYSA-N 1 2 307.350 0.051 50 0 DCAALO Cc1ccc2[nH+]c(CNC(=O)[C@H](C)NS(C)(=O)=O)cn2c1 ZINC000067844476 396036419 /nfs/dbraw/zinc/03/64/19/396036419.db2.gz KYIJOOUALIUASZ-JTQLQIEISA-N 1 2 310.379 0.197 50 0 DCAALO O=C(c1cccs1)N1CC[NH+](CCCn2cnnn2)CC1 ZINC000252478832 396020012 /nfs/dbraw/zinc/02/00/12/396020012.db2.gz AVQBDMUYSOHRQO-UHFFFAOYSA-N 1 2 306.395 0.583 50 0 DCAALO Cc1cccc(C(=O)N2CC[NH+]([C@@H]3CCN(C)C3=O)CC2)c1 ZINC000169757030 396091099 /nfs/dbraw/zinc/09/10/99/396091099.db2.gz PQGBLDMATMXRAX-OAHLLOKOSA-N 1 2 301.390 0.984 50 0 DCAALO CC(C)=CC(=O)N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000069841274 396092303 /nfs/dbraw/zinc/09/23/03/396092303.db2.gz KPZQPNVESYWXJW-QWHCGFSZSA-N 1 2 300.424 0.720 50 0 DCAALO Cc1cc(C)n([C@@H]2CCN(C(=O)c3cn4c(n3)C[NH2+]CC4)C2)n1 ZINC000072167319 396127143 /nfs/dbraw/zinc/12/71/43/396127143.db2.gz BDRNVKRBTNAIOW-CYBMUJFWSA-N 1 2 314.393 0.887 50 0 DCAALO CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000072254949 396127914 /nfs/dbraw/zinc/12/79/14/396127914.db2.gz JOEVSTOFWPLYLG-QWHCGFSZSA-N 1 2 308.407 0.968 50 0 DCAALO O=C(CN1c2ccccc2OCCC1=O)NCCn1cc[nH+]c1 ZINC000069381969 396076532 /nfs/dbraw/zinc/07/65/32/396076532.db2.gz SZQAKUCOCSPNPN-UHFFFAOYSA-N 1 2 314.345 0.815 50 0 DCAALO C[NH+](C)CC(=O)N1CCN(C(=O)c2cccc3n[nH]cc32)CC1 ZINC000069455421 396078699 /nfs/dbraw/zinc/07/86/99/396078699.db2.gz LGBHMLJHFQSZKF-UHFFFAOYSA-N 1 2 315.377 0.409 50 0 DCAALO C[C@@H]1CN(c2cc(N3CCC[C@@H]3C(N)=O)nc[nH+]2)C[C@H](C)O1 ZINC000069632099 396085259 /nfs/dbraw/zinc/08/52/59/396085259.db2.gz NZGBWCATMWNPEU-GRYCIOLGSA-N 1 2 305.382 0.544 50 0 DCAALO C[C@@H]1CN(c2cc(N3CCC[C@@H]3C(N)=O)[nH+]cn2)C[C@H](C)O1 ZINC000069632099 396085261 /nfs/dbraw/zinc/08/52/61/396085261.db2.gz NZGBWCATMWNPEU-GRYCIOLGSA-N 1 2 305.382 0.544 50 0 DCAALO COCCCNC(=O)[C@@H](C)[NH+]1CCN(c2cccc(F)n2)CC1 ZINC000069633189 396085450 /nfs/dbraw/zinc/08/54/50/396085450.db2.gz ZZWDDCKYIPIHTB-CYBMUJFWSA-N 1 2 324.400 0.884 50 0 DCAALO COc1ccccc1[C@H]1C[C@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000075604826 396182347 /nfs/dbraw/zinc/18/23/47/396182347.db2.gz GDMAUJYSURMVPL-HUUCEWRRSA-N 1 2 304.390 0.935 50 0 DCAALO O=C1C[N@H+](CCCn2cnc3c(F)cccc3c2=O)CCN1 ZINC000584889986 396633255 /nfs/dbraw/zinc/63/32/55/396633255.db2.gz KGXYWXSXYUBMAT-UHFFFAOYSA-N 1 2 304.325 0.358 50 0 DCAALO O=C1C[N@@H+](CCCn2cnc3c(F)cccc3c2=O)CCN1 ZINC000584889986 396633258 /nfs/dbraw/zinc/63/32/58/396633258.db2.gz KGXYWXSXYUBMAT-UHFFFAOYSA-N 1 2 304.325 0.358 50 0 DCAALO CS(=O)(=O)NC1CCN(C(=O)c2ccc3[nH+]ccn3c2)CC1 ZINC000590659739 396820635 /nfs/dbraw/zinc/82/06/35/396820635.db2.gz NCRMKXLKCNKVTA-UHFFFAOYSA-N 1 2 322.390 0.488 50 0 DCAALO Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCC2)n1 ZINC000069482351 292426693 /nfs/dbraw/zinc/42/66/93/292426693.db2.gz YFLKOUZCNLLQBL-KGLIPLIRSA-N 1 2 323.418 0.381 50 0 DCAALO COc1cc(F)c(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC ZINC000027931159 415173848 /nfs/dbraw/zinc/17/38/48/415173848.db2.gz TUFKVLGJFKAKLE-UHFFFAOYSA-N 1 2 318.370 0.779 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)NC[C@H]1CCS(=O)(=O)C1 ZINC000047597469 415274340 /nfs/dbraw/zinc/27/43/40/415274340.db2.gz IOUQMPJANYFVDB-LLVKDONJSA-N 1 2 300.384 0.007 50 0 DCAALO CCc1[nH]nc(C(=O)N2CCC3(CC2)C(=O)NCC[N@H+]3C)c1C ZINC000067868113 415389576 /nfs/dbraw/zinc/38/95/76/415389576.db2.gz CNNYXCOJUKWMAW-UHFFFAOYSA-N 1 2 319.409 0.317 50 0 DCAALO CCc1[nH]nc(C(=O)N2CCC3(CC2)C(=O)NCC[N@@H+]3C)c1C ZINC000067868113 415389582 /nfs/dbraw/zinc/38/95/82/415389582.db2.gz CNNYXCOJUKWMAW-UHFFFAOYSA-N 1 2 319.409 0.317 50 0 DCAALO CCN1C(=O)C[C@@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C1=O ZINC000102845738 415602732 /nfs/dbraw/zinc/60/27/32/415602732.db2.gz CISBHSPZJXVBSQ-CQSZACIVSA-N 1 2 303.362 0.662 50 0 DCAALO CC(C)CS(=O)(=O)NC[C@H](C(C)C)[NH+]1CCN(C)CC1 ZINC000096428372 415581530 /nfs/dbraw/zinc/58/15/30/415581530.db2.gz MQSMWCXAVMYATD-CQSZACIVSA-N 1 2 305.488 0.834 50 0 DCAALO CCn1ccnc1CN1CC[N@@H+]([C@H]2CCN(C)C2=O)C[C@@H]1C ZINC000241465967 416330216 /nfs/dbraw/zinc/33/02/16/416330216.db2.gz NTOAFTNPEHEJRW-KBPBESRZSA-N 1 2 305.426 0.640 50 0 DCAALO CCn1ccnc1CN1CC[N@H+]([C@H]2CCN(C)C2=O)C[C@@H]1C ZINC000241465967 416330217 /nfs/dbraw/zinc/33/02/17/416330217.db2.gz NTOAFTNPEHEJRW-KBPBESRZSA-N 1 2 305.426 0.640 50 0 DCAALO O=C(Cc1ccc2c(c1)OCO2)NCCOCCn1cc[nH+]c1 ZINC000575619110 417541505 /nfs/dbraw/zinc/54/15/05/417541505.db2.gz GOUZDRNMAJERGL-UHFFFAOYSA-N 1 2 317.345 0.987 50 0 DCAALO CN1C(=O)CO[C@H](C(=O)N2CC[NH+](C)CC2)[C@@H]1c1ccccc1 ZINC000072237998 290028214 /nfs/dbraw/zinc/02/82/14/290028214.db2.gz FBZJHPOYFFZLAQ-HOTGVXAUSA-N 1 2 317.389 0.359 50 0 DCAALO NC(=O)[C@@H]1CCN(C(=O)NCc2ccccc2-n2cc[nH+]c2)C1 ZINC000056895499 331786298 /nfs/dbraw/zinc/78/62/98/331786298.db2.gz UQEDWCBPOCCNGW-CYBMUJFWSA-N 1 2 313.361 0.889 50 0 DCAALO COC(=O)c1cc(O)cc(C(=O)N[C@@H](C)C[NH+]2CCOCC2)c1 ZINC000534648719 334316650 /nfs/dbraw/zinc/31/66/50/334316650.db2.gz ZAFJNISOEHFKKB-NSHDSACASA-N 1 2 322.361 0.629 50 0 DCAALO Cc1cc(NC(=O)C(=O)N2CCC[C@H]2Cn2cc[nH+]c2)n(C)n1 ZINC000190759449 336818130 /nfs/dbraw/zinc/81/81/30/336818130.db2.gz CDNJIAQPUIPRNO-LBPRGKRZSA-N 1 2 316.365 0.555 50 0 DCAALO CN1CC[C@@H](NC(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000130027988 523965801 /nfs/dbraw/zinc/96/58/01/523965801.db2.gz SADRBYKPFUTPNT-GFCCVEGCSA-N 1 2 303.366 0.144 50 0 DCAALO Cc1cccn2cc(CNC(=O)[C@H](C)NS(C)(=O)=O)[nH+]c12 ZINC000126705863 525471337 /nfs/dbraw/zinc/47/13/37/525471337.db2.gz GZPHDIAECFKMQP-JTQLQIEISA-N 1 2 310.379 0.197 50 0 DCAALO CC(C)C[C@H]1C(=O)NCCN1C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000408523085 528579904 /nfs/dbraw/zinc/57/99/04/528579904.db2.gz ORUGOLSWZHUIDQ-JSGCOSHPSA-N 1 2 304.394 0.819 50 0 DCAALO CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057286393 536325639 /nfs/dbraw/zinc/32/56/39/536325639.db2.gz GGYCZUDRINBXJD-NSHDSACASA-N 1 2 308.357 0.792 50 0 DCAALO C[C@H](CS(C)(=O)=O)[N@@H+]1CCCN(C(=O)C2CCC2)CC1 ZINC000670447672 547094369 /nfs/dbraw/zinc/09/43/69/547094369.db2.gz DCKVRLZKCOSUQW-GFCCVEGCSA-N 1 2 302.440 0.754 50 0 DCAALO C[C@H](CS(C)(=O)=O)[N@H+]1CCCN(C(=O)C2CCC2)CC1 ZINC000670447672 547094375 /nfs/dbraw/zinc/09/43/75/547094375.db2.gz DCKVRLZKCOSUQW-GFCCVEGCSA-N 1 2 302.440 0.754 50 0 DCAALO Cn1cnnc1SCCNC(=O)C1(Cn2cc[nH+]c2)CC1 ZINC000670470299 547100354 /nfs/dbraw/zinc/10/03/54/547100354.db2.gz LHNAAPRQYFHAFM-UHFFFAOYSA-N 1 2 306.395 0.700 50 0 DCAALO Cc1cc(CNC(=O)c2coc(C[N@@H+]3CC[C@H](O)C3)n2)ccn1 ZINC000685941320 548746718 /nfs/dbraw/zinc/74/67/18/548746718.db2.gz AFBMZPPPMXQJPS-ZDUSSCGKSA-N 1 2 316.361 0.875 50 0 DCAALO Cc1cc(CNC(=O)c2coc(C[N@H+]3CC[C@H](O)C3)n2)ccn1 ZINC000685941320 548746723 /nfs/dbraw/zinc/74/67/23/548746723.db2.gz AFBMZPPPMXQJPS-ZDUSSCGKSA-N 1 2 316.361 0.875 50 0 DCAALO O=C(CN1CC[NH2+]CC1=O)NCc1c(F)c(F)cc(F)c1F ZINC000170049048 563903367 /nfs/dbraw/zinc/90/33/67/563903367.db2.gz DFBAPYCKSQCSES-UHFFFAOYSA-N 1 2 319.258 0.291 50 0 DCAALO Cn1nccc1S(=O)(=O)N1CC[N@H+](C)[C@@H](C(C)(C)C)C1 ZINC000874434770 665175251 /nfs/dbraw/zinc/17/52/51/665175251.db2.gz DJTCPODWIXFNHC-LLVKDONJSA-N 1 2 300.428 0.771 50 0 DCAALO Cn1nccc1S(=O)(=O)N1CC[N@@H+](C)[C@@H](C(C)(C)C)C1 ZINC000874434770 665175252 /nfs/dbraw/zinc/17/52/52/665175252.db2.gz DJTCPODWIXFNHC-LLVKDONJSA-N 1 2 300.428 0.771 50 0 DCAALO CNC(=O)c1ccc(S(=O)(=O)NCCc2c[nH]c[nH+]2)cc1 ZINC000087545285 1174216002 /nfs/dbraw/zinc/21/60/02/1174216002.db2.gz ZSBZFBANXDBIFW-UHFFFAOYSA-N 1 2 308.363 0.290 50 0 DCAALO CNC(=O)c1ccc(S(=O)(=O)NCCc2c[nH+]c[nH]2)cc1 ZINC000087545285 1174216007 /nfs/dbraw/zinc/21/60/07/1174216007.db2.gz ZSBZFBANXDBIFW-UHFFFAOYSA-N 1 2 308.363 0.290 50 0 DCAALO C[N@@H+]1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1ccccc1F)C2 ZINC001704329031 1179973897 /nfs/dbraw/zinc/97/38/97/1179973897.db2.gz RNFSTHUSPKBTKU-NEPJUHHUSA-N 1 2 314.382 0.777 50 0 DCAALO C[N@H+]1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1ccccc1F)C2 ZINC001704329031 1179973901 /nfs/dbraw/zinc/97/39/01/1179973901.db2.gz RNFSTHUSPKBTKU-NEPJUHHUSA-N 1 2 314.382 0.777 50 0 DCAALO CC(=O)N1CCO[C@H](CNc2[nH+]c(C)c(C)cc2C(N)=O)C1 ZINC001704336297 1179977484 /nfs/dbraw/zinc/97/74/84/1179977484.db2.gz FQCKWLSBGPFGBA-GFCCVEGCSA-N 1 2 306.366 0.457 50 0 DCAALO CCn1c[nH+]cc1CNS(=O)(=O)N1CCC[C@H](COC)C1 ZINC001506403081 1017255547 /nfs/dbraw/zinc/25/55/47/1017255547.db2.gz VIZQOPGLNFKAFA-LBPRGKRZSA-N 1 2 316.427 0.596 50 0 DCAALO CCC[C@H]1CN(CC(=O)NC2CC2)CC[N@@H+]1CC(=O)NC1CC1 ZINC000079058956 185151192 /nfs/dbraw/zinc/15/11/92/185151192.db2.gz UXTWKYYAZYMXID-HNNXBMFYSA-N 1 2 322.453 0.330 50 0 DCAALO CCC[C@H]1CN(CC(=O)NC2CC2)CC[N@H+]1CC(=O)NC1CC1 ZINC000079058956 185151193 /nfs/dbraw/zinc/15/11/93/185151193.db2.gz UXTWKYYAZYMXID-HNNXBMFYSA-N 1 2 322.453 0.330 50 0 DCAALO CCC[C@H]1C[N@H+](CC(=O)NC2CC2)CCN1CC(=O)NC1CC1 ZINC000079058956 185151195 /nfs/dbraw/zinc/15/11/95/185151195.db2.gz UXTWKYYAZYMXID-HNNXBMFYSA-N 1 2 322.453 0.330 50 0 DCAALO CCC[C@H]1C[N@@H+](CC(=O)NC2CC2)CCN1CC(=O)NC1CC1 ZINC000079058956 185151196 /nfs/dbraw/zinc/15/11/96/185151196.db2.gz UXTWKYYAZYMXID-HNNXBMFYSA-N 1 2 322.453 0.330 50 0 DCAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)[C@@H]1CCCc2sccc21 ZINC000095442302 185366735 /nfs/dbraw/zinc/36/67/35/185366735.db2.gz ZGCWALOTDZFAIU-GXTWGEPZSA-N 1 2 324.446 0.977 50 0 DCAALO CC[N@H+](CC(=O)NCc1ccc(F)cc1)[C@H]1CCN(C)C1=O ZINC000097031837 185399107 /nfs/dbraw/zinc/39/91/07/185399107.db2.gz YWPQIWNYIUQJPJ-AWEZNQCLSA-N 1 2 307.369 0.995 50 0 DCAALO CC[N@@H+](CC(=O)NCc1ccc(F)cc1)[C@H]1CCN(C)C1=O ZINC000097031837 185399108 /nfs/dbraw/zinc/39/91/08/185399108.db2.gz YWPQIWNYIUQJPJ-AWEZNQCLSA-N 1 2 307.369 0.995 50 0 DCAALO COc1c(F)cccc1C(=O)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1 ZINC000071755354 191024574 /nfs/dbraw/zinc/02/45/74/191024574.db2.gz ZGNUCUIUMMMCQK-KBPBESRZSA-N 1 2 324.352 0.352 50 0 DCAALO CN(CC(=O)NC(C)(C)C)c1cc(N2CCC[C@@H]2CO)nc[nH+]1 ZINC000072276013 191096251 /nfs/dbraw/zinc/09/62/51/191096251.db2.gz NCKGNHZVOTWDQV-GFCCVEGCSA-N 1 2 321.425 0.789 50 0 DCAALO CN(CC(=O)NC(C)(C)C)c1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000072276013 191096253 /nfs/dbraw/zinc/09/62/53/191096253.db2.gz NCKGNHZVOTWDQV-GFCCVEGCSA-N 1 2 321.425 0.789 50 0 DCAALO Cn1cc[nH+]c1[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)CCN1C ZINC000276507888 238322072 /nfs/dbraw/zinc/32/20/72/238322072.db2.gz CFVAVZOABMZVGE-LBPRGKRZSA-N 1 2 301.350 0.650 50 0 DCAALO Cc1c[nH]c([C@H](C)NC(=O)c2ccc(S(N)(=O)=O)cc2)[nH+]1 ZINC000215418573 201460769 /nfs/dbraw/zinc/46/07/69/201460769.db2.gz MATGTWNPMOIGER-VIFPVBQESA-N 1 2 308.363 0.857 50 0 DCAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[N@H+](C)Cc2ccccc2)C1=O ZINC000023694759 182367140 /nfs/dbraw/zinc/36/71/40/182367140.db2.gz GFQWZOIUZASQBI-MRXNPFEDSA-N 1 2 318.377 0.870 50 0 DCAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[N@@H+](C)Cc2ccccc2)C1=O ZINC000023694759 182367141 /nfs/dbraw/zinc/36/71/41/182367141.db2.gz GFQWZOIUZASQBI-MRXNPFEDSA-N 1 2 318.377 0.870 50 0 DCAALO O=C(CN1CC[NH+](Cc2ccco2)CC1)NC[C@H]1CCCO1 ZINC000023467622 182361245 /nfs/dbraw/zinc/36/12/45/182361245.db2.gz XOTFZYZNTMAONG-CQSZACIVSA-N 1 2 307.394 0.692 50 0 DCAALO COC[C@@H](NC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C)c1ccco1 ZINC000110655118 194347339 /nfs/dbraw/zinc/34/73/39/194347339.db2.gz RAIYGHWSSBTNFB-CHWSQXEVSA-N 1 2 310.398 0.512 50 0 DCAALO COC[C@@H](NC(=O)NC[C@@H]1CN(C)CC[N@H+]1C)c1ccco1 ZINC000110655118 194347341 /nfs/dbraw/zinc/34/73/41/194347341.db2.gz RAIYGHWSSBTNFB-CHWSQXEVSA-N 1 2 310.398 0.512 50 0 DCAALO CN(C)S(=O)(=O)CCC[NH+]1CCN(c2nccs2)CC1 ZINC000057872057 184059712 /nfs/dbraw/zinc/05/97/12/184059712.db2.gz OWNGYKKLAHAFGY-UHFFFAOYSA-N 1 2 318.468 0.547 50 0 DCAALO Cc1cc(C)n(C2CN(c3cc(NCCO)[nH+]c(N)n3)C2)n1 ZINC000065461695 184348864 /nfs/dbraw/zinc/34/88/64/184348864.db2.gz LWBYTZSWSSWWFJ-UHFFFAOYSA-N 1 2 303.370 0.338 50 0 DCAALO Cc1cc(C)n(C2CN(c3cc(NCCO)nc(N)[nH+]3)C2)n1 ZINC000065461695 184348866 /nfs/dbraw/zinc/34/88/66/184348866.db2.gz LWBYTZSWSSWWFJ-UHFFFAOYSA-N 1 2 303.370 0.338 50 0 DCAALO Cc1nc(C)c(CCC(=O)N[C@@H]2CCc3[nH+]ccn3C2)c(=O)[nH]1 ZINC000065603694 184371397 /nfs/dbraw/zinc/37/13/97/184371397.db2.gz CFSJUYQWTKMCFF-GFCCVEGCSA-N 1 2 315.377 0.647 50 0 DCAALO COc1ccc(CC(=O)NC[C@@H]2C[N@H+](C)CCO2)cc1OC ZINC000065495763 184355157 /nfs/dbraw/zinc/35/51/57/184355157.db2.gz YLADYAHRAMXQSQ-CYBMUJFWSA-N 1 2 308.378 0.693 50 0 DCAALO COc1ccc(CC(=O)NC[C@@H]2C[N@@H+](C)CCO2)cc1OC ZINC000065495763 184355159 /nfs/dbraw/zinc/35/51/59/184355159.db2.gz YLADYAHRAMXQSQ-CYBMUJFWSA-N 1 2 308.378 0.693 50 0 DCAALO OC[C@@H]1CCCN1c1cc(NCCC2(O)CCOCC2)[nH+]cn1 ZINC000286525728 219035904 /nfs/dbraw/zinc/03/59/04/219035904.db2.gz ZYYPGOULPLMXRD-ZDUSSCGKSA-N 1 2 322.409 0.781 50 0 DCAALO OC[C@@H]1CCCN1c1cc(NCCC2(O)CCOCC2)nc[nH+]1 ZINC000286525728 219035907 /nfs/dbraw/zinc/03/59/07/219035907.db2.gz ZYYPGOULPLMXRD-ZDUSSCGKSA-N 1 2 322.409 0.781 50 0 DCAALO CCc1nsc(NC2CC[NH+]([C@H]3CCN(C)C3=O)CC2)n1 ZINC000521398547 257234570 /nfs/dbraw/zinc/23/45/70/257234570.db2.gz NCXIUUJBDGNSOE-NSHDSACASA-N 1 2 309.439 0.629 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(C(=O)C[C@@H]2CCCOC2)CC1 ZINC000426489818 257249064 /nfs/dbraw/zinc/24/90/64/257249064.db2.gz XFLQXHYPPFBHQC-AWEZNQCLSA-N 1 2 306.410 0.881 50 0 DCAALO O=C1C[N@H+](C[C@@H](O)CO[C@H]2CCCc3ccccc32)CCN1 ZINC000012875855 395688132 /nfs/dbraw/zinc/68/81/32/395688132.db2.gz UNLZBCJIGFPMQN-ZBFHGGJFSA-N 1 2 304.390 0.873 50 0 DCAALO O=C1C[N@@H+](C[C@@H](O)CO[C@H]2CCCc3ccccc32)CCN1 ZINC000012875855 395688133 /nfs/dbraw/zinc/68/81/33/395688133.db2.gz UNLZBCJIGFPMQN-ZBFHGGJFSA-N 1 2 304.390 0.873 50 0 DCAALO C[C@@H]1NC(=S)N(C[C@@H]2C[N@H+](Cc3ccccc3)CCO2)C1=O ZINC000012924526 395688184 /nfs/dbraw/zinc/68/81/84/395688184.db2.gz VLAOUUISLNZGAM-JSGCOSHPSA-N 1 2 319.430 0.993 50 0 DCAALO C[C@@H]1NC(=S)N(C[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)C1=O ZINC000012924526 395688185 /nfs/dbraw/zinc/68/81/85/395688185.db2.gz VLAOUUISLNZGAM-JSGCOSHPSA-N 1 2 319.430 0.993 50 0 DCAALO C[C@H](c1ccccc1)[N@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000012985255 395688315 /nfs/dbraw/zinc/68/83/15/395688315.db2.gz QJXCRKWVKDHAMG-TZMCWYRMSA-N 1 2 310.419 0.983 50 0 DCAALO C[C@H](c1ccccc1)[N@@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000012985255 395688316 /nfs/dbraw/zinc/68/83/16/395688316.db2.gz QJXCRKWVKDHAMG-TZMCWYRMSA-N 1 2 310.419 0.983 50 0 DCAALO COc1ccccc1N1CC[NH+]([C@H]2CC(=O)N(C)C2=O)CC1 ZINC000018093592 395690888 /nfs/dbraw/zinc/69/08/88/395690888.db2.gz NGTHSYDHCFTZHM-ZDUSSCGKSA-N 1 2 303.362 0.575 50 0 DCAALO CN(C(=O)Cc1cn2ccccc2[nH+]1)[C@@H]1CCS(=O)(=O)C1 ZINC000029959175 395700910 /nfs/dbraw/zinc/70/09/10/395700910.db2.gz LCACKKFSXBQGCY-GFCCVEGCSA-N 1 2 307.375 0.522 50 0 DCAALO Cc1c(C(=O)NCc2ccc[nH+]c2N2CCOCC2)cnn1C ZINC000032017879 395708810 /nfs/dbraw/zinc/70/88/10/395708810.db2.gz REKSAVIRTCFIST-UHFFFAOYSA-N 1 2 315.377 0.890 50 0 DCAALO Cc1cc(S(N)(=O)=O)sc1C(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000089608835 395713524 /nfs/dbraw/zinc/71/35/24/395713524.db2.gz YGBAAZUQRXWTDX-VIFPVBQESA-N 1 2 317.436 0.480 50 0 DCAALO Cc1cc(S(N)(=O)=O)sc1C(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000089608835 395713525 /nfs/dbraw/zinc/71/35/25/395713525.db2.gz YGBAAZUQRXWTDX-VIFPVBQESA-N 1 2 317.436 0.480 50 0 DCAALO COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000036047424 395721892 /nfs/dbraw/zinc/72/18/92/395721892.db2.gz KAMZZNMARKDDED-UHFFFAOYSA-N 1 2 300.380 0.640 50 0 DCAALO O=C([O-])[C@]12C[NH+](Cc3ccc(Cl)o3)C[C@H]1C[N@@H+](CCO)C2 ZINC000096148900 395746189 /nfs/dbraw/zinc/74/61/89/395746189.db2.gz KJPCWTGKHMIETE-QMTHXVAHSA-N 1 2 314.769 0.744 50 0 DCAALO O=C([O-])[C@]12C[NH+](Cc3ccc(Cl)o3)C[C@H]1C[N@H+](CCO)C2 ZINC000096148900 395746191 /nfs/dbraw/zinc/74/61/91/395746191.db2.gz KJPCWTGKHMIETE-QMTHXVAHSA-N 1 2 314.769 0.744 50 0 DCAALO O=C([O-])[C@@]12C[NH+](CCO)C[C@@H]1C[N@H+](Cc1ccc(Cl)o1)C2 ZINC000096148900 395746194 /nfs/dbraw/zinc/74/61/94/395746194.db2.gz KJPCWTGKHMIETE-QMTHXVAHSA-N 1 2 314.769 0.744 50 0 DCAALO O=C([O-])[C@@]12C[NH+](CCO)C[C@@H]1C[N@@H+](Cc1ccc(Cl)o1)C2 ZINC000096148900 395746195 /nfs/dbraw/zinc/74/61/95/395746195.db2.gz KJPCWTGKHMIETE-QMTHXVAHSA-N 1 2 314.769 0.744 50 0 DCAALO O=C(NCCNc1[nH+]cnc2c1cnn2CCO)c1ccco1 ZINC000097199674 395755500 /nfs/dbraw/zinc/75/55/00/395755500.db2.gz LDTHMKSRLMHQBN-UHFFFAOYSA-N 1 2 316.321 0.254 50 0 DCAALO Cn1cc(C(=O)N2CC[N@H+](Cc3ccoc3)C[C@H](O)C2)cn1 ZINC000097323911 395757079 /nfs/dbraw/zinc/75/70/79/395757079.db2.gz DNZQEHSSVRLDTI-AWEZNQCLSA-N 1 2 304.350 0.332 50 0 DCAALO Cn1cc(C(=O)N2CC[N@@H+](Cc3ccoc3)C[C@H](O)C2)cn1 ZINC000097323911 395757080 /nfs/dbraw/zinc/75/70/80/395757080.db2.gz DNZQEHSSVRLDTI-AWEZNQCLSA-N 1 2 304.350 0.332 50 0 DCAALO Cc1cc2ncc(C(=O)N3CC[C@@H]4CC[C@H](C3)[N@@H+]4C)c(=O)n2[nH]1 ZINC000101821392 395767087 /nfs/dbraw/zinc/76/70/87/395767087.db2.gz QSXROGKLACFVSB-NWDGAFQWSA-N 1 2 315.377 0.640 50 0 DCAALO Cc1cc2ncc(C(=O)N3CC[C@@H]4CC[C@H](C3)[N@H+]4C)c(=O)n2[nH]1 ZINC000101821392 395767088 /nfs/dbraw/zinc/76/70/88/395767088.db2.gz QSXROGKLACFVSB-NWDGAFQWSA-N 1 2 315.377 0.640 50 0 DCAALO CN1C[C@H](C(=O)N2CC[NH+](Cc3ccncc3)CC2)CC1=O ZINC000046162745 395771557 /nfs/dbraw/zinc/77/15/57/395771557.db2.gz GLXNNZBVIFMIOG-CQSZACIVSA-N 1 2 302.378 0.204 50 0 DCAALO COc1ccc([C@@H](NC(=O)C[N@H+](C)CC(N)=O)C2CC2)cc1 ZINC000047496091 395794596 /nfs/dbraw/zinc/79/45/96/395794596.db2.gz OWNWMFAVQJPADK-INIZCTEOSA-N 1 2 305.378 0.680 50 0 DCAALO COc1ccc([C@@H](NC(=O)C[N@@H+](C)CC(N)=O)C2CC2)cc1 ZINC000047496091 395794599 /nfs/dbraw/zinc/79/45/99/395794599.db2.gz OWNWMFAVQJPADK-INIZCTEOSA-N 1 2 305.378 0.680 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)NCc1ccc2c(c1)OCO2 ZINC000047575845 395795882 /nfs/dbraw/zinc/79/58/82/395795882.db2.gz BTODALMHKUWESX-GFCCVEGCSA-N 1 2 321.377 0.935 50 0 DCAALO O=C([C@H]1CCC(=O)NC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000047750126 395800478 /nfs/dbraw/zinc/80/04/78/395800478.db2.gz DWDIHOZSYUKQRM-LBPRGKRZSA-N 1 2 307.419 0.919 50 0 DCAALO C[C@H](C(=O)NC[C@@H]1CCCO1)[N@@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000229557108 395875339 /nfs/dbraw/zinc/87/53/39/395875339.db2.gz OABFTOLERHWVQJ-QLFBSQMISA-N 1 2 322.409 0.268 50 0 DCAALO C[C@H](C(=O)NC[C@@H]1CCCO1)[N@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000229557108 395875340 /nfs/dbraw/zinc/87/53/40/395875340.db2.gz OABFTOLERHWVQJ-QLFBSQMISA-N 1 2 322.409 0.268 50 0 DCAALO Cc1ncc(C[N@@H+](C)[C@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)s1 ZINC000053154135 395877662 /nfs/dbraw/zinc/87/76/62/395877662.db2.gz OZSKXULPROJVOQ-PWSUYJOCSA-N 1 2 324.450 0.996 50 0 DCAALO Cc1ncc(C[N@H+](C)[C@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)s1 ZINC000053154135 395877663 /nfs/dbraw/zinc/87/76/63/395877663.db2.gz OZSKXULPROJVOQ-PWSUYJOCSA-N 1 2 324.450 0.996 50 0 DCAALO Nc1cc(N2CCCn3nc([C@H](O)C4CC4)cc3C2)nc(N)[nH+]1 ZINC000230570643 395881685 /nfs/dbraw/zinc/88/16/85/395881685.db2.gz BPUJUVGUDYZLRM-CQSZACIVSA-N 1 2 315.381 0.691 50 0 DCAALO Nc1cc(N2CCCn3nc([C@H](O)C4CC4)cc3C2)[nH+]c(N)n1 ZINC000230570643 395881689 /nfs/dbraw/zinc/88/16/89/395881689.db2.gz BPUJUVGUDYZLRM-CQSZACIVSA-N 1 2 315.381 0.691 50 0 DCAALO Cc1cc(Cl)ccc1C[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000136219335 395945291 /nfs/dbraw/zinc/94/52/91/395945291.db2.gz WJLQBJBJZVJEPQ-ZDUSSCGKSA-N 1 2 307.781 0.791 50 0 DCAALO Cc1cc(Cl)ccc1C[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000136219335 395945292 /nfs/dbraw/zinc/94/52/92/395945292.db2.gz WJLQBJBJZVJEPQ-ZDUSSCGKSA-N 1 2 307.781 0.791 50 0 DCAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ncccc2CC)CC1 ZINC000253421334 396027957 /nfs/dbraw/zinc/02/79/57/396027957.db2.gz KILJUYDHEBJLEW-UHFFFAOYSA-N 1 2 318.421 0.928 50 0 DCAALO CCNC(=O)C[N@H+]1CCCN(C(=O)c2ncccc2CC)CC1 ZINC000253421334 396027960 /nfs/dbraw/zinc/02/79/60/396027960.db2.gz KILJUYDHEBJLEW-UHFFFAOYSA-N 1 2 318.421 0.928 50 0 DCAALO CN(C)S(=O)(=O)CCNC(=O)c1cccc(-c2[nH]cc[nH+]2)c1 ZINC000067821108 396034933 /nfs/dbraw/zinc/03/49/33/396034933.db2.gz JORFHRLQLDFSNB-UHFFFAOYSA-N 1 2 322.390 0.698 50 0 DCAALO COCCN1C[C@H](C(=O)Nc2c[nH+]c3n2CCCC3)CC1=O ZINC000067840282 396035635 /nfs/dbraw/zinc/03/56/35/396035635.db2.gz CVBOOYHWESRRTH-LLVKDONJSA-N 1 2 306.366 0.653 50 0 DCAALO Cc1ccc2[nH]c(CCNC(=O)Cn3nnnc3N)[nH+]c2c1C ZINC000067947825 396039632 /nfs/dbraw/zinc/03/96/32/396039632.db2.gz UVABSDJLLZHOLK-UHFFFAOYSA-N 1 2 314.353 0.107 50 0 DCAALO C[N@H+]1C[C@@H](NC(=O)C[NH+]2CCc3ccccc3C2)C[C@H]1C(=O)[O-] ZINC000252488270 396020617 /nfs/dbraw/zinc/02/06/17/396020617.db2.gz IOKDMGMVKONTGB-GJZGRUSLSA-N 1 2 317.389 0.318 50 0 DCAALO C[NH+]1C[C@@H](NC(=O)C[N@@H+]2CCc3ccccc3C2)C[C@H]1C(=O)[O-] ZINC000252488270 396020621 /nfs/dbraw/zinc/02/06/21/396020621.db2.gz IOKDMGMVKONTGB-GJZGRUSLSA-N 1 2 317.389 0.318 50 0 DCAALO C[NH+]1C[C@@H](NC(=O)C[N@H+]2CCc3ccccc3C2)C[C@H]1C(=O)[O-] ZINC000252488270 396020625 /nfs/dbraw/zinc/02/06/25/396020625.db2.gz IOKDMGMVKONTGB-GJZGRUSLSA-N 1 2 317.389 0.318 50 0 DCAALO CCc1nnc([C@@H](C)N2CC[NH+](CC(=O)N3CCCC3)CC2)o1 ZINC000069702132 396087550 /nfs/dbraw/zinc/08/75/50/396087550.db2.gz OAZZTZJMTYLNRI-CYBMUJFWSA-N 1 2 321.425 0.933 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000069814819 396091194 /nfs/dbraw/zinc/09/11/94/396091194.db2.gz AOCRKVKLKYPVRS-ZDUSSCGKSA-N 1 2 310.369 0.981 50 0 DCAALO O=C(NCCC[NH+]1Cc2ccccc2C1)[C@H]1CCS(=O)(=O)C1 ZINC000170640319 396095859 /nfs/dbraw/zinc/09/58/59/396095859.db2.gz XOCNADWGEBPQLN-HNNXBMFYSA-N 1 2 322.430 0.943 50 0 DCAALO O=C(NCc1ccco1)N1CC[NH+](C[C@H]2COCCO2)CC1 ZINC000069971629 396097243 /nfs/dbraw/zinc/09/72/43/396097243.db2.gz ZPSWCXHFSIAABX-AWEZNQCLSA-N 1 2 309.366 0.522 50 0 DCAALO O=C(Cn1cccn1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000071863663 396119363 /nfs/dbraw/zinc/11/93/63/396119363.db2.gz XOILYZJAMKCHOI-MRXNPFEDSA-N 1 2 314.389 0.761 50 0 DCAALO Cc1cnn(C[C@H]2CCCN2C(=O)[C@H](C)[NH+]2CCOCC2)c1 ZINC000071869971 396120410 /nfs/dbraw/zinc/12/04/10/396120410.db2.gz OAUYRAHDQHKPNP-LSDHHAIUSA-N 1 2 306.410 0.903 50 0 DCAALO Cn1cc[nH+]c1CN1CCCN(C(=O)c2ncccc2O)CC1 ZINC000071871694 396120522 /nfs/dbraw/zinc/12/05/22/396120522.db2.gz LVEXRMXZYVYTLS-UHFFFAOYSA-N 1 2 315.377 0.869 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000071881949 396122266 /nfs/dbraw/zinc/12/22/66/396122266.db2.gz YDIIWEPDQZPVLI-OAHLLOKOSA-N 1 2 310.369 0.981 50 0 DCAALO C[C@@H](C(=O)N1CCCN(Cc2[nH+]ccn2C)CC1)n1cccn1 ZINC000072279612 396128644 /nfs/dbraw/zinc/12/86/44/396128644.db2.gz HMPXXHZKZKQGLO-AWEZNQCLSA-N 1 2 316.409 0.912 50 0 DCAALO NC(=O)[C@H](c1ccc(F)cc1)[NH+]1CCC(N2CCNC2=O)CC1 ZINC000069349915 396075755 /nfs/dbraw/zinc/07/57/55/396075755.db2.gz HCTBPNDHQACWBZ-AWEZNQCLSA-N 1 2 320.368 0.842 50 0 DCAALO CCn1ccnc1CN1CC[NH+](CCn2ccccc2=O)CC1 ZINC000069454715 396078894 /nfs/dbraw/zinc/07/88/94/396078894.db2.gz PAKNXWZBHYFNAJ-UHFFFAOYSA-N 1 2 315.421 0.883 50 0 DCAALO Cc1ncc2c(n1)C[N@H+]([C@H](C)C(=O)NC[C@@H]1CCCO1)CC2 ZINC000069490420 396080033 /nfs/dbraw/zinc/08/00/33/396080033.db2.gz STPNDZCFACHWCD-RISCZKNCSA-N 1 2 304.394 0.827 50 0 DCAALO Cc1ncc2c(n1)C[N@@H+]([C@H](C)C(=O)NC[C@@H]1CCCO1)CC2 ZINC000069490420 396080036 /nfs/dbraw/zinc/08/00/36/396080036.db2.gz STPNDZCFACHWCD-RISCZKNCSA-N 1 2 304.394 0.827 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000076064695 396195911 /nfs/dbraw/zinc/19/59/11/396195911.db2.gz UXMLZVFAHXAHIA-UHFFFAOYSA-N 1 2 324.384 0.728 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000076064695 396195913 /nfs/dbraw/zinc/19/59/13/396195913.db2.gz UXMLZVFAHXAHIA-UHFFFAOYSA-N 1 2 324.384 0.728 50 0 DCAALO C[C@H]1C[C@H](C)CN(C(=O)C[N@H+](C)C2CCS(=O)(=O)CC2)C1 ZINC000079470056 396264983 /nfs/dbraw/zinc/26/49/83/396264983.db2.gz KJNSYVNGJSSWOS-STQMWFEESA-N 1 2 316.467 1.000 50 0 DCAALO C[C@H]1C[C@H](C)CN(C(=O)C[N@@H+](C)C2CCS(=O)(=O)CC2)C1 ZINC000079470056 396264984 /nfs/dbraw/zinc/26/49/84/396264984.db2.gz KJNSYVNGJSSWOS-STQMWFEESA-N 1 2 316.467 1.000 50 0 DCAALO O=C(NCc1ccc(=O)[nH]c1)[C@@H]1COCC[N@@H+]1CC1CCC1 ZINC000185683684 396333425 /nfs/dbraw/zinc/33/34/25/396333425.db2.gz NZRKSEWRVFGYBT-AWEZNQCLSA-N 1 2 305.378 0.904 50 0 DCAALO O=C(NCc1ccc(=O)[nH]c1)[C@@H]1COCC[N@H+]1CC1CCC1 ZINC000185683684 396333428 /nfs/dbraw/zinc/33/34/28/396333428.db2.gz NZRKSEWRVFGYBT-AWEZNQCLSA-N 1 2 305.378 0.904 50 0 DCAALO CN(C)S(=O)(=O)CCN1CC[NH+](Cc2ccco2)CC1 ZINC000285848975 396358321 /nfs/dbraw/zinc/35/83/21/396358321.db2.gz CSTHOMJNBPASBG-UHFFFAOYSA-N 1 2 301.412 0.289 50 0 DCAALO COc1ccnc(C[N@@H+]2CCC[C@H](c3nc(=O)[nH][nH]3)C2)c1OC ZINC000289470052 396460981 /nfs/dbraw/zinc/46/09/81/396460981.db2.gz QVHDZSSBRHSWIM-JTQLQIEISA-N 1 2 319.365 0.890 50 0 DCAALO COc1ccnc(C[N@H+]2CCC[C@H](c3nc(=O)[nH][nH]3)C2)c1OC ZINC000289470052 396460982 /nfs/dbraw/zinc/46/09/82/396460982.db2.gz QVHDZSSBRHSWIM-JTQLQIEISA-N 1 2 319.365 0.890 50 0 DCAALO Cc1cc(C)c(CNC(=O)N2CCO[C@H](C(=O)N(C)C)C2)c[nH+]1 ZINC000584902786 396637398 /nfs/dbraw/zinc/63/73/98/396637398.db2.gz SVBOFPDIYXQTSZ-AWEZNQCLSA-N 1 2 320.393 0.697 50 0 DCAALO [NH3+]CCN(Cc1ccccc1)S(=O)(=O)NCC(F)(F)F ZINC000125907405 158260422 /nfs/dbraw/zinc/26/04/22/158260422.db2.gz LHVZROWKTLVANI-UHFFFAOYSA-N 1 2 311.329 0.844 50 0 DCAALO C[C@H](C(=O)NCc1ccc(N2CCCC2)[nH+]c1)S(C)(=O)=O ZINC000044936831 415236027 /nfs/dbraw/zinc/23/60/27/415236027.db2.gz QPCXRRWIGAVGBJ-LLVKDONJSA-N 1 2 311.407 0.731 50 0 DCAALO CC(C)N(C)S(=O)(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000044937326 415236690 /nfs/dbraw/zinc/23/66/90/415236690.db2.gz SKCYKZCYZFLLTR-UHFFFAOYSA-N 1 2 301.412 0.982 50 0 DCAALO Cc1cc(C)c(CNC(=O)N[C@H](C)C[NH+]2CCOCC2)c(=O)[nH]1 ZINC000075111144 415438663 /nfs/dbraw/zinc/43/86/63/415438663.db2.gz KACUZFRWEIBZIT-CYBMUJFWSA-N 1 2 322.409 0.512 50 0 DCAALO CCc1nnc(NCC[NH+]2CCN(c3ncccn3)CC2)o1 ZINC000095359358 415553128 /nfs/dbraw/zinc/55/31/28/415553128.db2.gz JTGBRBZICRXKCW-UHFFFAOYSA-N 1 2 303.370 0.656 50 0 DCAALO CCn1c(=O)cc(N2CC[C@@H](CNc3cccc[nH+]3)C2)[nH]c1=O ZINC000095997111 415569145 /nfs/dbraw/zinc/56/91/45/415569145.db2.gz LPVXEEPHLGHKFN-LBPRGKRZSA-N 1 2 315.377 0.890 50 0 DCAALO C[C@]12CCC(=O)N1[C@@H](C(=O)N[C@@H]1CCc3[nH+]ccn3C1)CS2 ZINC000097197771 415588308 /nfs/dbraw/zinc/58/83/08/415588308.db2.gz SOGIEMALIOTPKM-HFAKWTLXSA-N 1 2 320.418 0.768 50 0 DCAALO Cc1cc(NC(=O)CN2CCN(Cc3c[nH+]cn3C)CC2)no1 ZINC000177240922 416142992 /nfs/dbraw/zinc/14/29/92/416142992.db2.gz BGZCBJLNTWNZJM-UHFFFAOYSA-N 1 2 318.381 0.473 50 0 DCAALO Cc1nn(CC(=O)N(CCO)Cc2[nH+]ccn2C)c(C)c1C ZINC000216296677 416327424 /nfs/dbraw/zinc/32/74/24/416327424.db2.gz NRHHZZHLCYKVRS-UHFFFAOYSA-N 1 2 305.382 0.563 50 0 DCAALO C[NH+]1CCN(NS(=O)(=O)Cc2ccc(Cl)cc2)CC1 ZINC000243196506 416330540 /nfs/dbraw/zinc/33/05/40/416330540.db2.gz KCLKVHOQQUKUNI-UHFFFAOYSA-N 1 2 303.815 0.922 50 0 DCAALO CCn1ncc(CNC(=O)N[C@@H](c2[nH+]ccn2C)C2CC2)n1 ZINC000527938626 417288560 /nfs/dbraw/zinc/28/85/60/417288560.db2.gz KIZREWXMRUPPPW-GFCCVEGCSA-N 1 2 303.370 0.982 50 0 DCAALO NC(=O)[C@@H]1C[C@@H](F)CN1c1cc(N2CCSCC2)[nH+]cn1 ZINC000284647970 295126265 /nfs/dbraw/zinc/12/62/65/295126265.db2.gz VABMQLHJUGIPKX-ZJUUUORDSA-N 1 2 311.386 0.432 50 0 DCAALO NC(=O)[C@@H]1C[C@@H](F)CN1c1cc(N2CCSCC2)nc[nH+]1 ZINC000284647970 295126272 /nfs/dbraw/zinc/12/62/72/295126272.db2.gz VABMQLHJUGIPKX-ZJUUUORDSA-N 1 2 311.386 0.432 50 0 DCAALO Cc1cc(C)n(-c2ccc(N(C)CCNS(C)(=O)=O)[nH+]c2)n1 ZINC000084105169 545700696 /nfs/dbraw/zinc/70/06/96/545700696.db2.gz FQGXCKVBGKDLTJ-UHFFFAOYSA-N 1 2 323.422 0.870 50 0 DCAALO O=C(NCCCn1cccn1)c1coc(C[N@H+]2CC[C@H](O)C2)n1 ZINC000685943887 548748387 /nfs/dbraw/zinc/74/83/87/548748387.db2.gz GXCKDZCALLRXET-LBPRGKRZSA-N 1 2 319.365 0.258 50 0 DCAALO O=C(NCCCn1cccn1)c1coc(C[N@@H+]2CC[C@H](O)C2)n1 ZINC000685943887 548748392 /nfs/dbraw/zinc/74/83/92/548748392.db2.gz GXCKDZCALLRXET-LBPRGKRZSA-N 1 2 319.365 0.258 50 0 DCAALO NC(=O)C1CCN(C(=O)C[N@H+](Cc2ccccn2)C2CC2)CC1 ZINC000181316832 659132190 /nfs/dbraw/zinc/13/21/90/659132190.db2.gz FDXPJVZXGYDGKT-UHFFFAOYSA-N 1 2 316.405 0.770 50 0 DCAALO NC(=O)C1CCN(C(=O)C[N@@H+](Cc2ccccn2)C2CC2)CC1 ZINC000181316832 659132195 /nfs/dbraw/zinc/13/21/95/659132195.db2.gz FDXPJVZXGYDGKT-UHFFFAOYSA-N 1 2 316.405 0.770 50 0 DCAALO Cc1cc(=O)[nH]c(CCNc2cc(OC(C)C)[nH+]c(N)n2)n1 ZINC000065496821 685064040 /nfs/dbraw/zinc/06/40/40/685064040.db2.gz DQGRFQMOGHCSJA-UHFFFAOYSA-N 1 2 304.354 0.892 50 0 DCAALO O[C@@H]1CCN(c2cc[nH+]c(N3CCCn4cncc4C3)n2)C1 ZINC000072148123 685074248 /nfs/dbraw/zinc/07/42/48/685074248.db2.gz JTNJZTWGNWUBFN-CYBMUJFWSA-N 1 2 300.366 0.654 50 0 DCAALO O=C(Cn1cccn1)NC[C@@H]1CCC[N@H+](Cc2ncc[nH]2)C1 ZINC000827861572 758889237 /nfs/dbraw/zinc/88/92/37/758889237.db2.gz VMEQFVHFVMGGOH-ZDUSSCGKSA-N 1 2 302.382 0.635 50 0 DCAALO O=C(Cn1cccn1)NC[C@@H]1CCC[N@@H+](Cc2ncc[nH]2)C1 ZINC000827861572 758889250 /nfs/dbraw/zinc/88/92/50/758889250.db2.gz VMEQFVHFVMGGOH-ZDUSSCGKSA-N 1 2 302.382 0.635 50 0 DCAALO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)CCCS(N)(=O)=O ZINC000827984552 758906226 /nfs/dbraw/zinc/90/62/26/758906226.db2.gz YOSDTODOXKJNTD-NSHDSACASA-N 1 2 316.427 0.483 50 0 DCAALO CNC(=O)[C@@H]1CCC[C@H]1NC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000095451867 185369140 /nfs/dbraw/zinc/36/91/40/185369140.db2.gz KSJHMKIFSAIGHW-CHWSQXEVSA-N 1 2 313.361 0.912 50 0 DCAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)C ZINC000072127214 191042452 /nfs/dbraw/zinc/04/24/52/191042452.db2.gz PFWAZEZDUCXDSL-AWEZNQCLSA-N 1 2 319.405 0.864 50 0 DCAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)C ZINC000072127214 191042455 /nfs/dbraw/zinc/04/24/55/191042455.db2.gz PFWAZEZDUCXDSL-AWEZNQCLSA-N 1 2 319.405 0.864 50 0 DCAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)C ZINC000072127215 191043202 /nfs/dbraw/zinc/04/32/02/191043202.db2.gz PFWAZEZDUCXDSL-CQSZACIVSA-N 1 2 319.405 0.864 50 0 DCAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)C ZINC000072127215 191043205 /nfs/dbraw/zinc/04/32/05/191043205.db2.gz PFWAZEZDUCXDSL-CQSZACIVSA-N 1 2 319.405 0.864 50 0 DCAALO Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCn2c[nH+]cc2C1 ZINC000072133543 191044890 /nfs/dbraw/zinc/04/48/90/191044890.db2.gz WHLBPKCPTJJVOO-UHFFFAOYSA-N 1 2 315.786 0.783 50 0 DCAALO Cc1nc([C@@H]2CCC[N@H+]2CCCS(=O)(=O)N(C)C)no1 ZINC000072255167 191088547 /nfs/dbraw/zinc/08/85/47/191088547.db2.gz QZXYNAJPXHLCLQ-NSHDSACASA-N 1 2 302.400 0.796 50 0 DCAALO Cc1nc([C@@H]2CCC[N@@H+]2CCCS(=O)(=O)N(C)C)no1 ZINC000072255167 191088550 /nfs/dbraw/zinc/08/85/50/191088550.db2.gz QZXYNAJPXHLCLQ-NSHDSACASA-N 1 2 302.400 0.796 50 0 DCAALO NC(=O)[C@H]1CCCN(c2cc(N3CCC[C@H]3CO)nc[nH+]2)C1 ZINC000072275997 191096384 /nfs/dbraw/zinc/09/63/84/191096384.db2.gz OEJNSUZEJFEMML-RYUDHWBXSA-N 1 2 305.382 0.139 50 0 DCAALO NC(=O)[C@H]1CCCN(c2cc(N3CCC[C@H]3CO)[nH+]cn2)C1 ZINC000072275997 191096388 /nfs/dbraw/zinc/09/63/88/191096388.db2.gz OEJNSUZEJFEMML-RYUDHWBXSA-N 1 2 305.382 0.139 50 0 DCAALO Cc1nnsc1C[N@@H+]1C[C@H]2CC[C@@H]1CN(CC(=O)N(C)C)C2 ZINC000091644400 193083924 /nfs/dbraw/zinc/08/39/24/193083924.db2.gz PXKRMPQJWVQJQY-QWHCGFSZSA-N 1 2 323.466 0.831 50 0 DCAALO Cc1nnsc1C[N@H+]1C[C@H]2CC[C@@H]1CN(CC(=O)N(C)C)C2 ZINC000091644400 193083926 /nfs/dbraw/zinc/08/39/26/193083926.db2.gz PXKRMPQJWVQJQY-QWHCGFSZSA-N 1 2 323.466 0.831 50 0 DCAALO CN1CC[NH+](CCc2ncnn2-c2ccc3c(c2)OCO3)CC1 ZINC000091974227 193135243 /nfs/dbraw/zinc/13/52/43/193135243.db2.gz ILKNPWONYUCKQR-UHFFFAOYSA-N 1 2 315.377 0.786 50 0 DCAALO O=C([C@H]1CCCO1)N1CC[NH+](C[C@@H]2CC3(CCC3)C(=O)O2)CC1 ZINC000191921244 296111995 /nfs/dbraw/zinc/11/19/95/296111995.db2.gz OTIFYJNIRIRHOZ-UONOGXRCSA-N 1 2 322.405 0.795 50 0 DCAALO CCCC[N@@H+]1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1 ZINC000020573562 182234099 /nfs/dbraw/zinc/23/40/99/182234099.db2.gz CJQYJYVEQWIRPM-UHFFFAOYSA-N 1 2 315.377 0.965 50 0 DCAALO CCCC[N@H+]1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1 ZINC000020573562 182234103 /nfs/dbraw/zinc/23/41/03/182234103.db2.gz CJQYJYVEQWIRPM-UHFFFAOYSA-N 1 2 315.377 0.965 50 0 DCAALO COCCNc1nc2nnnn2c2sc3c(c21)CC[N@@H+](C)C3 ZINC000020518192 182226483 /nfs/dbraw/zinc/22/64/83/182226483.db2.gz VUWUUNZUDISLNX-UHFFFAOYSA-N 1 2 319.394 0.780 50 0 DCAALO COCCNc1nc2nnnn2c2sc3c(c21)CC[N@H+](C)C3 ZINC000020518192 182226486 /nfs/dbraw/zinc/22/64/86/182226486.db2.gz VUWUUNZUDISLNX-UHFFFAOYSA-N 1 2 319.394 0.780 50 0 DCAALO O=C(CN1CC[NH+](Cc2ccccn2)CC1)NC(=O)NC1CC1 ZINC000022012109 182303383 /nfs/dbraw/zinc/30/33/83/182303383.db2.gz PBDFXLVBUHRVIA-UHFFFAOYSA-N 1 2 317.393 0.187 50 0 DCAALO Cn1nc(C(=O)NCc2cccc(Cn3cc[nH+]c3)c2)ccc1=O ZINC000024747339 182389398 /nfs/dbraw/zinc/38/93/98/182389398.db2.gz YECMYUKDJZSFSG-UHFFFAOYSA-N 1 2 323.356 0.955 50 0 DCAALO COc1cc(OC)cc([C@H]([NH2+]CCC(N)=O)c2nccn2C)c1 ZINC000028692533 182535481 /nfs/dbraw/zinc/53/54/81/182535481.db2.gz FKUMPVJNYNIZPD-HNNXBMFYSA-N 1 2 318.377 0.992 50 0 DCAALO CNC(=O)C[N@H+](C)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1=O ZINC000040497388 183081956 /nfs/dbraw/zinc/08/19/56/183081956.db2.gz ZJYJDVWOPLSQFJ-LBPRGKRZSA-N 1 2 323.780 0.645 50 0 DCAALO CNC(=O)C[N@@H+](C)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1=O ZINC000040497388 183081957 /nfs/dbraw/zinc/08/19/57/183081957.db2.gz ZJYJDVWOPLSQFJ-LBPRGKRZSA-N 1 2 323.780 0.645 50 0 DCAALO C[C@@H](CNC(=O)c1cnn(C)c1-n1cccc1)[NH+]1CCOCC1 ZINC000040512879 183088119 /nfs/dbraw/zinc/08/81/19/183088119.db2.gz JQYJLOVYTBRIPF-ZDUSSCGKSA-N 1 2 317.393 0.661 50 0 DCAALO C[C@@H](CNS(=O)(=O)c1cnn(C)c1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000040528114 183093458 /nfs/dbraw/zinc/09/34/58/183093458.db2.gz VQYMSFNJGAHFNG-SDDRHHMPSA-N 1 2 316.427 0.196 50 0 DCAALO C[C@@H](CNS(=O)(=O)c1cnn(C)c1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000040528114 183093460 /nfs/dbraw/zinc/09/34/60/183093460.db2.gz VQYMSFNJGAHFNG-SDDRHHMPSA-N 1 2 316.427 0.196 50 0 DCAALO CCn1nc(C)c2c1cnn2CC(=O)NCCCn1cc[nH+]c1 ZINC000041123914 183169092 /nfs/dbraw/zinc/16/90/92/183169092.db2.gz SQJJLJWWBUGZOI-UHFFFAOYSA-N 1 2 315.381 0.964 50 0 DCAALO CCN(CC)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000042100064 183233080 /nfs/dbraw/zinc/23/30/80/183233080.db2.gz MBUSJGDHAVOJFW-UHFFFAOYSA-N 1 2 317.397 0.947 50 0 DCAALO C[C@H](CNS(=O)(=O)c1cnn(C)c1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106074450 194184663 /nfs/dbraw/zinc/18/46/63/194184663.db2.gz VQYMSFNJGAHFNG-UTUOFQBUSA-N 1 2 316.427 0.196 50 0 DCAALO C[C@H](CNS(=O)(=O)c1cnn(C)c1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000106074450 194184665 /nfs/dbraw/zinc/18/46/65/194184665.db2.gz VQYMSFNJGAHFNG-UTUOFQBUSA-N 1 2 316.427 0.196 50 0 DCAALO Cc1cnc(C[N@@H+]2CCN(c3ccc4nncn4n3)[C@@H](C)C2)cn1 ZINC000106660067 194240712 /nfs/dbraw/zinc/24/07/12/194240712.db2.gz OOHZEEXAVXNLAB-ZDUSSCGKSA-N 1 2 324.392 0.933 50 0 DCAALO Cc1cnc(C[N@H+]2CCN(c3ccc4nncn4n3)[C@@H](C)C2)cn1 ZINC000106660067 194240715 /nfs/dbraw/zinc/24/07/15/194240715.db2.gz OOHZEEXAVXNLAB-ZDUSSCGKSA-N 1 2 324.392 0.933 50 0 DCAALO C[C@@H]1CN(C[C@@H](O)C[N@@H+]2CCc3cncnc3C2)C[C@H](C)O1 ZINC000106666167 194242191 /nfs/dbraw/zinc/24/21/91/194242191.db2.gz LGNGDBSFWFBMTA-GUTXKFCHSA-N 1 2 306.410 0.305 50 0 DCAALO C[C@@H]1CN(C[C@@H](O)C[N@H+]2CCc3cncnc3C2)C[C@H](C)O1 ZINC000106666167 194242193 /nfs/dbraw/zinc/24/21/93/194242193.db2.gz LGNGDBSFWFBMTA-GUTXKFCHSA-N 1 2 306.410 0.305 50 0 DCAALO CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)CC(=O)Nc1ccc(O)cc1 ZINC000058010933 184066812 /nfs/dbraw/zinc/06/68/12/184066812.db2.gz JDDYUCXERLDODT-SNVBAGLBSA-N 1 2 322.365 0.497 50 0 DCAALO CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)CC(=O)Nc1ccc(O)cc1 ZINC000058010933 184066813 /nfs/dbraw/zinc/06/68/13/184066813.db2.gz JDDYUCXERLDODT-SNVBAGLBSA-N 1 2 322.365 0.497 50 0 DCAALO O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccnc(-n2cc[nH+]c2)c1 ZINC000058379475 184110584 /nfs/dbraw/zinc/11/05/84/184110584.db2.gz KWJSMLGDFNJFDG-NSHDSACASA-N 1 2 320.374 0.432 50 0 DCAALO COC(=O)c1scc(C)c1NC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000059595136 184139646 /nfs/dbraw/zinc/13/96/46/184139646.db2.gz FYFFNZRQWCRDPD-MRVPVSSYSA-N 1 2 311.363 0.260 50 0 DCAALO C[N@@H+]1C[C@H](NC(=O)c2ccc(-c3nnc[nH]3)cc2)C[C@H]1CO ZINC000065419252 184341154 /nfs/dbraw/zinc/34/11/54/184341154.db2.gz WCUQZFNQQPMLNP-OLZOCXBDSA-N 1 2 301.350 0.267 50 0 DCAALO C[N@H+]1C[C@H](NC(=O)c2ccc(-c3nnc[nH]3)cc2)C[C@H]1CO ZINC000065419252 184341155 /nfs/dbraw/zinc/34/11/55/184341155.db2.gz WCUQZFNQQPMLNP-OLZOCXBDSA-N 1 2 301.350 0.267 50 0 DCAALO Cn1cnnc1[C@@H]1CCCN(C(=O)NCCCn2cc[nH+]c2)C1 ZINC000065449293 184346101 /nfs/dbraw/zinc/34/61/01/184346101.db2.gz AHEPLOIDJKKVTG-CYBMUJFWSA-N 1 2 317.397 0.991 50 0 DCAALO CCN(C(=O)NCc1cn2ccc(C)cc2[nH+]1)[C@H]1COC[C@@H]1O ZINC000426705937 257243540 /nfs/dbraw/zinc/24/35/40/257243540.db2.gz WYSDXSFOQMKUDM-KBPBESRZSA-N 1 2 318.377 0.934 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)N1CCC2(CC1)OCCC[C@H]2O ZINC000426517984 257247457 /nfs/dbraw/zinc/24/74/57/257247457.db2.gz UKGMPAMVOMKLKT-CYBMUJFWSA-N 1 2 308.382 0.668 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)N1CCC2(CC1)OCCC[C@H]2O ZINC000426517984 257247458 /nfs/dbraw/zinc/24/74/58/257247458.db2.gz UKGMPAMVOMKLKT-CYBMUJFWSA-N 1 2 308.382 0.668 50 0 DCAALO Cn1cccc1C(=O)N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O ZINC000426428933 257249956 /nfs/dbraw/zinc/24/99/56/257249956.db2.gz TXAWXMDMNZPOMI-TZMCWYRMSA-N 1 2 320.418 0.847 50 0 DCAALO Cn1cccc1C(=O)N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O ZINC000426428933 257249958 /nfs/dbraw/zinc/24/99/58/257249958.db2.gz TXAWXMDMNZPOMI-TZMCWYRMSA-N 1 2 320.418 0.847 50 0 DCAALO COc1ccc(C2=NO[C@H](C(=O)N3CC[NH+](C)CC3)C2)cc1 ZINC000020220090 257269022 /nfs/dbraw/zinc/26/90/22/257269022.db2.gz SDZZQVRMECKOAB-HNNXBMFYSA-N 1 2 303.362 0.962 50 0 DCAALO CCS(=O)(=O)N[C@H]1CCCN(c2[nH+]cnc3c2cnn3C)C1 ZINC000065415621 134824442 /nfs/dbraw/zinc/82/44/42/134824442.db2.gz CPBSHLMFKYQIKE-JTQLQIEISA-N 1 2 324.410 0.271 50 0 DCAALO COc1ccc(C)cc1C[N@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000011439698 395686483 /nfs/dbraw/zinc/68/64/83/395686483.db2.gz JDHUELVSBAVCSJ-UHFFFAOYSA-N 1 2 305.378 0.394 50 0 DCAALO COc1ccc(C)cc1C[N@@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000011439698 395686484 /nfs/dbraw/zinc/68/64/84/395686484.db2.gz JDHUELVSBAVCSJ-UHFFFAOYSA-N 1 2 305.378 0.394 50 0 DCAALO CN1CC(=O)N2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2C1=O ZINC000014740921 395689671 /nfs/dbraw/zinc/68/96/71/395689671.db2.gz RUWDWYBNADTVHK-CYBMUJFWSA-N 1 2 307.781 0.825 50 0 DCAALO CN1CC(=O)N2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2C1=O ZINC000014740921 395689672 /nfs/dbraw/zinc/68/96/72/395689672.db2.gz RUWDWYBNADTVHK-CYBMUJFWSA-N 1 2 307.781 0.825 50 0 DCAALO Cc1cc(OCC[NH+]2CCOCC2)nc(N2CCOCC2)n1 ZINC000019928476 395691186 /nfs/dbraw/zinc/69/11/86/395691186.db2.gz YJSQFLQRRQFBSJ-UHFFFAOYSA-N 1 2 308.382 0.333 50 0 DCAALO CN1CC[NH+](CCCn2c(=O)c3cccnc3[nH]c2=S)CC1 ZINC000020618225 395691312 /nfs/dbraw/zinc/69/13/12/395691312.db2.gz FLIUPOCHCADSNX-UHFFFAOYSA-N 1 2 319.434 0.718 50 0 DCAALO O=S(=O)(Cc1ccccc1)N1CC[NH+](C[C@@H](O)C2CC2)CC1 ZINC000085467004 395700853 /nfs/dbraw/zinc/70/08/53/395700853.db2.gz WLXYPXIGJUKUIA-MRXNPFEDSA-N 1 2 324.446 0.905 50 0 DCAALO CCS(=O)(=O)N1CC[NH+](C[C@H](O)c2cccs2)CC1 ZINC000085467254 395700974 /nfs/dbraw/zinc/70/09/74/395700974.db2.gz YWLVUXJRJDNNQU-NSHDSACASA-N 1 2 304.437 0.749 50 0 DCAALO C[N@@H+]1CCO[C@H](CN(C(=O)[C@@H]2CCCO2)c2nccs2)C1 ZINC000095402113 395740301 /nfs/dbraw/zinc/74/03/01/395740301.db2.gz VVJPWRNMYJPYQS-RYUDHWBXSA-N 1 2 311.407 0.986 50 0 DCAALO C[N@H+]1CCO[C@H](CN(C(=O)[C@@H]2CCCO2)c2nccs2)C1 ZINC000095402113 395740302 /nfs/dbraw/zinc/74/03/02/395740302.db2.gz VVJPWRNMYJPYQS-RYUDHWBXSA-N 1 2 311.407 0.986 50 0 DCAALO CN(Cc1noc(C2CC2)n1)[C@H]1CC[N@@H+]([C@@H]2CCOC2=O)C1 ZINC000095402319 395740388 /nfs/dbraw/zinc/74/03/88/395740388.db2.gz RWRYHVFMNGPZLZ-NWDGAFQWSA-N 1 2 306.366 0.769 50 0 DCAALO CN(Cc1noc(C2CC2)n1)[C@H]1CC[N@H+]([C@@H]2CCOC2=O)C1 ZINC000095402319 395740390 /nfs/dbraw/zinc/74/03/90/395740390.db2.gz RWRYHVFMNGPZLZ-NWDGAFQWSA-N 1 2 306.366 0.769 50 0 DCAALO COCCCNC(=O)[C@@H](C)[NH+]1CCN(c2cnccn2)CC1 ZINC000042633341 395747302 /nfs/dbraw/zinc/74/73/02/395747302.db2.gz XTJJVGHARBDWRS-CYBMUJFWSA-N 1 2 307.398 0.140 50 0 DCAALO Cc1nn2c(nc(CN3CCn4cc[nH+]c4C3)cc2=O)s1 ZINC000097201630 395756075 /nfs/dbraw/zinc/75/60/75/395756075.db2.gz QPFAYXFFPMERRV-UHFFFAOYSA-N 1 2 302.363 0.672 50 0 DCAALO CCOc1ccc2nc(C(=O)NCC[NH+]3CCOCC3)cn2n1 ZINC000097938820 395761378 /nfs/dbraw/zinc/76/13/78/395761378.db2.gz CHAXHLIEEOSBEX-UHFFFAOYSA-N 1 2 319.365 0.190 50 0 DCAALO O=C(Cn1cnnn1)NCc1ccc(N2CCCCC2)[nH+]c1 ZINC000048250328 395811663 /nfs/dbraw/zinc/81/16/63/395811663.db2.gz DEKGFFATTLCMLY-UHFFFAOYSA-N 1 2 301.354 0.375 50 0 DCAALO CCOC(=O)C[NH+]1CCC(C(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000051764757 395855217 /nfs/dbraw/zinc/85/52/17/395855217.db2.gz NJESQKRSJYZCLP-CHWSQXEVSA-N 1 2 312.410 0.897 50 0 DCAALO C[C@H](C(=O)NC[C@H]1CCCO1)[NH+]1CCN(c2nccs2)CC1 ZINC000054620893 395903763 /nfs/dbraw/zinc/90/37/63/395903763.db2.gz XOLMBBSQYNTWHH-CHWSQXEVSA-N 1 2 324.450 0.949 50 0 DCAALO CN(CC(=O)NCC(F)(F)F)c1[nH+]cnc2c1cnn2C ZINC000052314010 395862569 /nfs/dbraw/zinc/86/25/69/395862569.db2.gz HNQJXYFIYOXPLE-UHFFFAOYSA-N 1 2 302.260 0.478 50 0 DCAALO C[C@@H](c1cc(F)ccc1F)N(C)C(=O)CN1CC[NH2+]CC1=O ZINC000151374796 395984329 /nfs/dbraw/zinc/98/43/29/395984329.db2.gz DSSCBJDRGWXNFH-JTQLQIEISA-N 1 2 311.332 0.916 50 0 DCAALO O=C(NCc1cc[nH]n1)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000065434526 395993411 /nfs/dbraw/zinc/99/34/11/395993411.db2.gz WWXCRTATAHOCPU-UHFFFAOYSA-N 1 2 316.365 0.641 50 0 DCAALO COCC(=O)N[C@H]1C[C@@H](C(=O)NCc2ccccc2F)[N@H+](C)C1 ZINC000067772477 396033174 /nfs/dbraw/zinc/03/31/74/396033174.db2.gz KDNMNTAZLIUTCX-JSGCOSHPSA-N 1 2 323.368 0.277 50 0 DCAALO COCC(=O)N[C@H]1C[C@@H](C(=O)NCc2ccccc2F)[N@@H+](C)C1 ZINC000067772477 396033178 /nfs/dbraw/zinc/03/31/78/396033178.db2.gz KDNMNTAZLIUTCX-JSGCOSHPSA-N 1 2 323.368 0.277 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2csc(C)n2)CC1 ZINC000069817429 396091013 /nfs/dbraw/zinc/09/10/13/396091013.db2.gz FZFYPSBPSJCGPW-LBPRGKRZSA-N 1 2 313.423 0.607 50 0 DCAALO CC(C)S(=O)(=O)N1CCC(c2nnc3n2CC[NH2+]C3)CC1 ZINC000071985166 396126609 /nfs/dbraw/zinc/12/66/09/396126609.db2.gz UKVGLWDXVWUMKS-UHFFFAOYSA-N 1 2 313.427 0.299 50 0 DCAALO CC(C)c1ncc2c(n1)C[N@@H+](CCCNS(C)(=O)=O)CC2 ZINC000075605973 396182378 /nfs/dbraw/zinc/18/23/78/396182378.db2.gz JMMHFPFMWZIQRH-UHFFFAOYSA-N 1 2 312.439 0.897 50 0 DCAALO CC(C)c1ncc2c(n1)C[N@H+](CCCNS(C)(=O)=O)CC2 ZINC000075605973 396182380 /nfs/dbraw/zinc/18/23/80/396182380.db2.gz JMMHFPFMWZIQRH-UHFFFAOYSA-N 1 2 312.439 0.897 50 0 DCAALO C[C@@H](C(=O)N1CC[NH+](CCO)CC1)c1ccc2c(c1)OCCO2 ZINC000075604563 396182534 /nfs/dbraw/zinc/18/25/34/396182534.db2.gz ZQMQPIXOBCTGAT-CYBMUJFWSA-N 1 2 320.389 0.698 50 0 DCAALO CCn1nc2c(cc1=O)CN(c1[nH+]cnc3c1cnn3C)CC2 ZINC000078931376 396258350 /nfs/dbraw/zinc/25/83/50/396258350.db2.gz BSNSNRHISODCLF-UHFFFAOYSA-N 1 2 311.349 0.503 50 0 DCAALO CS(=O)(=O)NCCC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000077408067 396221006 /nfs/dbraw/zinc/22/10/06/396221006.db2.gz OYFBPQPDYNZDRE-SNVBAGLBSA-N 1 2 300.384 0.055 50 0 DCAALO CN(Cc1[nH]cc[nH+]1)C(=O)[C@@H]1COCCN1CC(F)(F)F ZINC000329574818 396847167 /nfs/dbraw/zinc/84/71/67/396847167.db2.gz VLFHHFHVHMJUMU-VIFPVBQESA-N 1 2 306.288 0.631 50 0 DCAALO Cc1nn(C)c2ncc(C(=O)NC[C@H](C)[NH+]3CCOCC3)cc12 ZINC000025147659 415159551 /nfs/dbraw/zinc/15/95/51/415159551.db2.gz ONSIDAYVSJRAPQ-NSHDSACASA-N 1 2 317.393 0.727 50 0 DCAALO CC(C)Cc1noc(C[NH+]2CCC(C(=O)NC[C@@H](C)O)CC2)n1 ZINC000044951023 415240165 /nfs/dbraw/zinc/24/01/65/415240165.db2.gz POXZPTPMZSZUDE-GFCCVEGCSA-N 1 2 324.425 0.977 50 0 DCAALO Cc1cnc(C(=O)NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)cn1 ZINC000044911436 415231604 /nfs/dbraw/zinc/23/16/04/415231604.db2.gz OJHYNOCFQBHERX-DZGCQCFKSA-N 1 2 320.393 0.252 50 0 DCAALO O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000095356736 415552927 /nfs/dbraw/zinc/55/29/27/415552927.db2.gz UJHNICHODAZRBG-LLVKDONJSA-N 1 2 307.398 0.411 50 0 DCAALO O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1CCC[N@H+](C2CCCC2)C1 ZINC000095356736 415552935 /nfs/dbraw/zinc/55/29/35/415552935.db2.gz UJHNICHODAZRBG-LLVKDONJSA-N 1 2 307.398 0.411 50 0 DCAALO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)c1cc2sccc2[nH]1 ZINC000097105865 415586124 /nfs/dbraw/zinc/58/61/24/415586124.db2.gz FMOIXLVLZYXBPE-LLVKDONJSA-N 1 2 323.418 0.995 50 0 DCAALO O=C(C[N@@H+]1CC[C@H]2[C@H](C1)OCc1cnnn12)NCc1ccco1 ZINC000299798100 416070587 /nfs/dbraw/zinc/07/05/87/416070587.db2.gz PLAWWKWPSAHMTA-KBPBESRZSA-N 1 2 317.349 0.333 50 0 DCAALO O=C(C[N@H+]1CC[C@H]2[C@H](C1)OCc1cnnn12)NCc1ccco1 ZINC000299798100 416070591 /nfs/dbraw/zinc/07/05/91/416070591.db2.gz PLAWWKWPSAHMTA-KBPBESRZSA-N 1 2 317.349 0.333 50 0 DCAALO Cc1c[nH]c([C@@H](C)NC(=O)c2ccc(S(N)(=O)=O)cc2)[nH+]1 ZINC000215418536 416326907 /nfs/dbraw/zinc/32/69/07/416326907.db2.gz MATGTWNPMOIGER-SECBINFHSA-N 1 2 308.363 0.857 50 0 DCAALO CC(C)C[N@H+](CC(N)=O)CC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000230168581 416328103 /nfs/dbraw/zinc/32/81/03/416328103.db2.gz HDKRPAJVMVINFZ-ZIAGYGMSSA-N 1 2 311.426 0.600 50 0 DCAALO CC(C)C[N@@H+](CC(N)=O)CC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000230168581 416328104 /nfs/dbraw/zinc/32/81/04/416328104.db2.gz HDKRPAJVMVINFZ-ZIAGYGMSSA-N 1 2 311.426 0.600 50 0 DCAALO COCCc1nc(CNc2cc([C@H]3CCOC3)[nH+]c(C)n2)no1 ZINC000426386992 416762839 /nfs/dbraw/zinc/76/28/39/416762839.db2.gz XPIPXNAOBYFZRL-NSHDSACASA-N 1 2 319.365 1.473 50 0 DCAALO CC[C@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1[nH]nc2c1C[N@H+](C)CC2 ZINC000223909905 281276442 /nfs/dbraw/zinc/27/64/42/281276442.db2.gz KOXCQEFNMGPPJG-MHOHDPQLSA-N 1 2 304.394 0.941 50 0 DCAALO CC[C@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1[nH]nc2c1C[N@@H+](C)CC2 ZINC000223909905 281276443 /nfs/dbraw/zinc/27/64/43/281276443.db2.gz KOXCQEFNMGPPJG-MHOHDPQLSA-N 1 2 304.394 0.941 50 0 DCAALO COCc1ncc(C[N@@H+]2CC[C@H]3[NH2+]CCC[C@]3(C(=O)[O-])C2)cn1 ZINC000072421752 293340494 /nfs/dbraw/zinc/34/04/94/293340494.db2.gz DGSSNMUIOVBYJZ-CJNGLKHVSA-N 1 2 320.393 0.652 50 0 DCAALO COCc1ncc(C[N@H+]2CC[C@H]3[NH2+]CCC[C@]3(C(=O)[O-])C2)cn1 ZINC000072421752 293340497 /nfs/dbraw/zinc/34/04/97/293340497.db2.gz DGSSNMUIOVBYJZ-CJNGLKHVSA-N 1 2 320.393 0.652 50 0 DCAALO Cc1cc(C(=O)N2CC[NH2+][C@H](C)C2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000262597613 301101546 /nfs/dbraw/zinc/10/15/46/301101546.db2.gz LRJGMZIXHKICGJ-MRVPVSSYSA-N 1 2 303.322 0.178 50 0 DCAALO C[NH2+]Cc1nnc(SCc2cc(=O)n3[nH]c(C)cc3n2)n1C ZINC000534648561 334316755 /nfs/dbraw/zinc/31/67/55/334316755.db2.gz JVULVSIHAUIJKW-UHFFFAOYSA-N 1 2 319.394 0.471 50 0 DCAALO C[N@@H+]1CCO[C@H](C(=O)N[C@@H](C[S@@](C)=O)c2ccccc2)C1 ZINC000245408305 523947971 /nfs/dbraw/zinc/94/79/71/523947971.db2.gz GOTSNOMZBXSYGM-DGCWBMGLSA-N 1 2 310.419 0.553 50 0 DCAALO C[N@H+]1CCO[C@H](C(=O)N[C@@H](C[S@@](C)=O)c2ccccc2)C1 ZINC000245408305 523947975 /nfs/dbraw/zinc/94/79/75/523947975.db2.gz GOTSNOMZBXSYGM-DGCWBMGLSA-N 1 2 310.419 0.553 50 0 DCAALO NC(=O)c1cccnc1N1CC[NH+](Cc2cncs2)CC1 ZINC000133134730 527094026 /nfs/dbraw/zinc/09/40/26/527094026.db2.gz HSUPVGLAMSWIOT-UHFFFAOYSA-N 1 2 303.391 0.959 50 0 DCAALO O=C1NCC[C@H]1[NH+]1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000084614896 545702767 /nfs/dbraw/zinc/70/27/67/545702767.db2.gz HZJPSPGDYMXDNH-SECBINFHSA-N 1 2 315.299 0.506 50 0 DCAALO CC(=O)NCCc1ccc(C(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000084753116 545705206 /nfs/dbraw/zinc/70/52/06/545705206.db2.gz XXDYHQPLXPIZMU-UHFFFAOYSA-N 1 2 319.405 0.115 50 0 DCAALO C[C@@H](NC(=O)C[N@@H+]1CCOc2ccccc2C1)c1nc(=O)[nH][nH]1 ZINC000216041883 545939235 /nfs/dbraw/zinc/93/92/35/545939235.db2.gz OSKXUMHVVBEQRK-SNVBAGLBSA-N 1 2 317.349 0.170 50 0 DCAALO C[C@@H](NC(=O)C[N@H+]1CCOc2ccccc2C1)c1nc(=O)[nH][nH]1 ZINC000216041883 545939238 /nfs/dbraw/zinc/93/92/38/545939238.db2.gz OSKXUMHVVBEQRK-SNVBAGLBSA-N 1 2 317.349 0.170 50 0 DCAALO NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C[NH+]1CCCCC1 ZINC000022203682 657891213 /nfs/dbraw/zinc/89/12/13/657891213.db2.gz XCCKAPBNBZPYBW-UHFFFAOYSA-N 1 2 311.363 0.685 50 0 DCAALO Cc1[nH]c(=O)[nH]c(=O)c1-c1cccc(C[NH+]2CCOCC2)c1 ZINC000032580964 664690241 /nfs/dbraw/zinc/69/02/41/664690241.db2.gz PIJGZGDOETUVJT-UHFFFAOYSA-N 1 2 301.346 0.871 50 0 DCAALO Cn1ncnc1CCNC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000827927119 758901219 /nfs/dbraw/zinc/90/12/19/758901219.db2.gz YJXOFQFWLQOZOJ-NSHDSACASA-N 1 2 303.370 0.670 50 0 DCAALO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1coc2cccc(O)c21 ZINC000585131865 766292903 /nfs/dbraw/zinc/29/29/03/766292903.db2.gz INIRFRRIRGEUAN-LLVKDONJSA-N 1 2 320.345 0.561 50 0 DCAALO COC[C@@H]1CCCN(S(=O)(=O)NCCCn2cc[nH+]c2)C1 ZINC001506427313 1017268755 /nfs/dbraw/zinc/26/87/55/1017268755.db2.gz LXEWODKPHDBNOW-CYBMUJFWSA-N 1 2 316.427 0.466 50 0 DCAALO CCc1nc(C[N@@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)no1 ZINC000078900652 185125719 /nfs/dbraw/zinc/12/57/19/185125719.db2.gz VIOMSKNUVQWZCC-VIFPVBQESA-N 1 2 304.354 0.834 50 0 DCAALO CCc1nc(C[N@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)no1 ZINC000078900652 185125721 /nfs/dbraw/zinc/12/57/21/185125721.db2.gz VIOMSKNUVQWZCC-VIFPVBQESA-N 1 2 304.354 0.834 50 0 DCAALO O=C([O-])C[N@@H+]1CCC[C@@]2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)C1 ZINC000082099064 192355665 /nfs/dbraw/zinc/35/56/65/192355665.db2.gz IZLQKTGSFOOHQN-MRXNPFEDSA-N 1 2 320.393 0.741 50 0 DCAALO O=C([O-])C[N@H+]1CCC[C@@]2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)C1 ZINC000082099064 192355668 /nfs/dbraw/zinc/35/56/68/192355668.db2.gz IZLQKTGSFOOHQN-MRXNPFEDSA-N 1 2 320.393 0.741 50 0 DCAALO O=C([O-])C[N@@H+]1CCC[C@@]2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1 ZINC000082099064 192355669 /nfs/dbraw/zinc/35/56/69/192355669.db2.gz IZLQKTGSFOOHQN-MRXNPFEDSA-N 1 2 320.393 0.741 50 0 DCAALO O=C([O-])C[N@H+]1CCC[C@@]2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1 ZINC000082099064 192355672 /nfs/dbraw/zinc/35/56/72/192355672.db2.gz IZLQKTGSFOOHQN-MRXNPFEDSA-N 1 2 320.393 0.741 50 0 DCAALO CS(=O)(=O)NCc1cc2n(n1)CCC[N@H+](Cc1ccco1)C2 ZINC000082134194 192360328 /nfs/dbraw/zinc/36/03/28/192360328.db2.gz GCKMWZYNZWTUFP-UHFFFAOYSA-N 1 2 324.406 0.931 50 0 DCAALO CS(=O)(=O)NCc1cc2n(n1)CCC[N@@H+](Cc1ccco1)C2 ZINC000082134194 192360331 /nfs/dbraw/zinc/36/03/31/192360331.db2.gz GCKMWZYNZWTUFP-UHFFFAOYSA-N 1 2 324.406 0.931 50 0 DCAALO C[C@H](c1nnnn1-c1ccccc1)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000095428191 185362204 /nfs/dbraw/zinc/36/22/04/185362204.db2.gz GKKXFAURACPONY-BPLDGKMQSA-N 1 2 314.393 0.738 50 0 DCAALO C[C@H](c1nnnn1-c1ccccc1)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000095428191 185362205 /nfs/dbraw/zinc/36/22/05/185362205.db2.gz GKKXFAURACPONY-BPLDGKMQSA-N 1 2 314.393 0.738 50 0 DCAALO Cn1cc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cn2)cn1 ZINC000095443711 185367062 /nfs/dbraw/zinc/36/70/62/185367062.db2.gz LCTINPQYHFCHMU-UHFFFAOYSA-N 1 2 301.350 0.900 50 0 DCAALO OC[C@H]1CCCN1c1cc(NCCNc2cccnn2)[nH+]cn1 ZINC000072276277 191097859 /nfs/dbraw/zinc/09/78/59/191097859.db2.gz VBISPHNKMRLURQ-GFCCVEGCSA-N 1 2 315.381 0.752 50 0 DCAALO OC[C@H]1CCCN1c1cc(NCCNc2cccnn2)nc[nH+]1 ZINC000072276277 191097861 /nfs/dbraw/zinc/09/78/61/191097861.db2.gz VBISPHNKMRLURQ-GFCCVEGCSA-N 1 2 315.381 0.752 50 0 DCAALO C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@@H]1[NH+]1CCOCC1 ZINC000072300423 191114603 /nfs/dbraw/zinc/11/46/03/191114603.db2.gz KEJLBYXBBNYFPE-MCIONIFRSA-N 1 2 309.410 0.034 50 0 DCAALO O=C(NCCNc1cc(-n2cccc2)nc[nH+]1)[C@H]1CCCO1 ZINC000085557420 192515586 /nfs/dbraw/zinc/51/55/86/192515586.db2.gz UKTHTJXXPIZSKO-GFCCVEGCSA-N 1 2 301.350 0.974 50 0 DCAALO CCOC(=O)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019866576 182158451 /nfs/dbraw/zinc/15/84/51/182158451.db2.gz WIQLOUOKEHGMRS-UHFFFAOYSA-N 1 2 320.345 0.623 50 0 DCAALO CC(C)[N@H+](C)Cc1nnnn1CC(=O)N(C)C[C@H]1CCCCO1 ZINC000020109961 182187913 /nfs/dbraw/zinc/18/79/13/182187913.db2.gz SUAUZIRPAKJVHG-CYBMUJFWSA-N 1 2 324.429 0.541 50 0 DCAALO CC(C)[N@@H+](C)Cc1nnnn1CC(=O)N(C)C[C@H]1CCCCO1 ZINC000020109961 182187914 /nfs/dbraw/zinc/18/79/14/182187914.db2.gz SUAUZIRPAKJVHG-CYBMUJFWSA-N 1 2 324.429 0.541 50 0 DCAALO S=C1NCN(Cc2ccccc2)CN1CC[NH+]1CCOCC1 ZINC000020384711 182213725 /nfs/dbraw/zinc/21/37/25/182213725.db2.gz DJAGNQHKBTXJNZ-UHFFFAOYSA-N 1 2 320.462 0.926 50 0 DCAALO c1nc2c(nc3n2CCCC3)c(NCC[NH+]2CCOCC2)n1 ZINC000020557112 182231316 /nfs/dbraw/zinc/23/13/16/182231316.db2.gz LREKVVCQVSVUTQ-UHFFFAOYSA-N 1 2 302.382 0.907 50 0 DCAALO C[C@H](C(N)=O)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022798912 182335233 /nfs/dbraw/zinc/33/52/33/182335233.db2.gz NWZGLRYIAPAWJB-LLVKDONJSA-N 1 2 308.357 0.256 50 0 DCAALO Cc1cc(NC(=O)CC[NH+]2CCN(C(=O)C3CC3)CC2)no1 ZINC000024595517 182384649 /nfs/dbraw/zinc/38/46/49/182384649.db2.gz MQLLDQTXMNQLCW-UHFFFAOYSA-N 1 2 306.366 0.866 50 0 DCAALO O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000040513604 183087942 /nfs/dbraw/zinc/08/79/42/183087942.db2.gz AYNGZYFVHHEKKI-CQSZACIVSA-N 1 2 319.386 0.848 50 0 DCAALO CCNC(=O)NC(=O)C[NH2+]C1(c2noc(C)n2)CCCCC1 ZINC000058179652 184085029 /nfs/dbraw/zinc/08/50/29/184085029.db2.gz FCLAWPUOQTURQT-UHFFFAOYSA-N 1 2 309.370 0.973 50 0 DCAALO O=C(Cn1c[nH+]c2cc3c(cc21)OCCO3)N1CCOCC1 ZINC000064794777 184303372 /nfs/dbraw/zinc/30/33/72/184303372.db2.gz LTBUINDKOIURHX-UHFFFAOYSA-N 1 2 303.318 0.666 50 0 DCAALO COC[C@H](O)CN(C)C(=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000065440634 184345337 /nfs/dbraw/zinc/34/53/37/184345337.db2.gz IIWNIADVUXQMPL-CQSZACIVSA-N 1 2 322.409 0.831 50 0 DCAALO CC(C)CS(=O)(=O)CCC(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000065474094 184351597 /nfs/dbraw/zinc/35/15/97/184351597.db2.gz KXDYCQJAQXRKPR-LBPRGKRZSA-N 1 2 313.423 0.775 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)c2ccc(S(C)(=O)=O)cc2)C1 ZINC000065564611 184366650 /nfs/dbraw/zinc/36/66/50/184366650.db2.gz UCSNKRUNGWEIFU-GFCCVEGCSA-N 1 2 312.391 0.151 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)c2ccc(S(C)(=O)=O)cc2)C1 ZINC000065564611 184366652 /nfs/dbraw/zinc/36/66/52/184366652.db2.gz UCSNKRUNGWEIFU-GFCCVEGCSA-N 1 2 312.391 0.151 50 0 DCAALO O=c1cc(C[NH+]2CCN(c3ncccn3)CC2)nc2ccccn12 ZINC000069421107 184513932 /nfs/dbraw/zinc/51/39/32/184513932.db2.gz IEOIBXXWQJVTRU-UHFFFAOYSA-N 1 2 322.372 0.807 50 0 DCAALO O=C(NCc1cc2n(n1)CC[N@@H+]([C@@H]1CCOC1)C2)C1CCC1 ZINC000426697312 257244347 /nfs/dbraw/zinc/24/43/47/257244347.db2.gz IMWPJPNBGJKDSX-CQSZACIVSA-N 1 2 304.394 0.904 50 0 DCAALO O=C(NCc1cc2n(n1)CC[N@H+]([C@@H]1CCOC1)C2)C1CCC1 ZINC000426697312 257244348 /nfs/dbraw/zinc/24/43/48/257244348.db2.gz IMWPJPNBGJKDSX-CQSZACIVSA-N 1 2 304.394 0.904 50 0 DCAALO Cc1nn(CCCNC(=O)[C@@H](C)[NH+]2CCN(C)CC2)c(C)c1C ZINC000426486179 257249315 /nfs/dbraw/zinc/24/93/15/257249315.db2.gz ODICVHXGMJHYSE-MRXNPFEDSA-N 1 2 321.469 0.951 50 0 DCAALO Cc1c[nH]c(CNC(=O)Cc2ccc(-n3nnnc3C)cc2)[nH+]1 ZINC000426465426 257250241 /nfs/dbraw/zinc/25/02/41/257250241.db2.gz HLDMRYYQHJVSTI-UHFFFAOYSA-N 1 2 311.349 0.861 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2ccco2)CC1 ZINC000012484866 134507089 /nfs/dbraw/zinc/50/70/89/134507089.db2.gz SNIQXNRHMRUKKA-UHFFFAOYSA-N 1 2 312.333 0.919 50 0 DCAALO Cc1cc(S(=O)(=O)N2CC[NH+](CCO)CC2)ccc1Cl ZINC000012869823 395688198 /nfs/dbraw/zinc/68/81/98/395688198.db2.gz YMMJZXOKDCDTHI-UHFFFAOYSA-N 1 2 318.826 0.947 50 0 DCAALO CC(C)(CNC(=O)CNC(=O)c1ccco1)[NH+]1CCOCC1 ZINC000012973716 395688319 /nfs/dbraw/zinc/68/83/19/395688319.db2.gz ZMCZGKUJKLXENV-UHFFFAOYSA-N 1 2 309.366 0.236 50 0 DCAALO Cc1ccc(CNC(=O)Cn2nnnc2C[NH+]2CCCC2)s1 ZINC000014974972 395689721 /nfs/dbraw/zinc/68/97/21/395689721.db2.gz KLHQSAKMAOKYNO-UHFFFAOYSA-N 1 2 320.422 0.955 50 0 DCAALO COc1ccc([C@@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)c(OC)c1 ZINC000000071350 395679738 /nfs/dbraw/zinc/67/97/38/395679738.db2.gz QUFOPKDTRXTAEX-CYBMUJFWSA-N 1 2 315.333 0.722 50 0 DCAALO COc1cccc(S(=O)(=O)N2CC[NH+](C[C@@H](C)O)CC2)c1 ZINC000085467185 395700813 /nfs/dbraw/zinc/70/08/13/395700813.db2.gz JCKROANHKFFWGA-GFCCVEGCSA-N 1 2 314.407 0.382 50 0 DCAALO CC(=O)N1CCN([C@@H]2C[N@@H+](Cc3nc(C)no3)C[C@H]2C)CC1 ZINC000089721140 395714395 /nfs/dbraw/zinc/71/43/95/395714395.db2.gz DQIRDMDKSXSZAP-BXUZGUMPSA-N 1 2 307.398 0.362 50 0 DCAALO CC(=O)N1CCN([C@@H]2C[N@H+](Cc3nc(C)no3)C[C@H]2C)CC1 ZINC000089721140 395714399 /nfs/dbraw/zinc/71/43/99/395714399.db2.gz DQIRDMDKSXSZAP-BXUZGUMPSA-N 1 2 307.398 0.362 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3nc(C)no3)C[C@H]2C)CC1 ZINC000089721140 395714401 /nfs/dbraw/zinc/71/44/01/395714401.db2.gz DQIRDMDKSXSZAP-BXUZGUMPSA-N 1 2 307.398 0.362 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@H](CNS(C)(=O)=O)C1 ZINC000032923718 395714576 /nfs/dbraw/zinc/71/45/76/395714576.db2.gz WCECAMDQJUVDOQ-SNVBAGLBSA-N 1 2 324.410 0.129 50 0 DCAALO COc1cc(S(=O)(=O)N2CC[NH+](C)CC2)c(OC)cc1C ZINC000035800829 395721763 /nfs/dbraw/zinc/72/17/63/395721763.db2.gz VPKBMQSHWBVEBE-UHFFFAOYSA-N 1 2 314.407 0.948 50 0 DCAALO C[C@H]1C[N@H+](CCOc2ccc(S(N)(=O)=O)cc2)CCO1 ZINC000028125599 395695848 /nfs/dbraw/zinc/69/58/48/395695848.db2.gz BJDOFLPSOXXUDK-NSHDSACASA-N 1 2 300.380 0.434 50 0 DCAALO C[C@H]1C[N@@H+](CCOc2ccc(S(N)(=O)=O)cc2)CCO1 ZINC000028125599 395695849 /nfs/dbraw/zinc/69/58/49/395695849.db2.gz BJDOFLPSOXXUDK-NSHDSACASA-N 1 2 300.380 0.434 50 0 DCAALO CN(C[C@H]1C[N@H+](CCc2cnn(C)c2)CCO1)c1cccnn1 ZINC000084318374 395697456 /nfs/dbraw/zinc/69/74/56/395697456.db2.gz AUZYXJMAAQBPRB-HNNXBMFYSA-N 1 2 316.409 0.590 50 0 DCAALO CN(C[C@H]1C[N@@H+](CCc2cnn(C)c2)CCO1)c1cccnn1 ZINC000084318374 395697458 /nfs/dbraw/zinc/69/74/58/395697458.db2.gz AUZYXJMAAQBPRB-HNNXBMFYSA-N 1 2 316.409 0.590 50 0 DCAALO Cc1ccc([C@@H](C)CC[NH+]2CCN(S(N)(=O)=O)CC2)o1 ZINC000097797779 395760785 /nfs/dbraw/zinc/76/07/85/395760785.db2.gz XDGCBWDNWUYMFG-NSHDSACASA-N 1 2 301.412 0.903 50 0 DCAALO CN1C[C@@H](C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1=O ZINC000046164577 395771511 /nfs/dbraw/zinc/77/15/11/395771511.db2.gz WLUGMCFVFPGZNV-LBPRGKRZSA-N 1 2 307.419 0.871 50 0 DCAALO Cc1cc(CNC(=O)CN2C(=O)NC(C)(C)C2=O)cc(C)[nH+]1 ZINC000223136531 395853941 /nfs/dbraw/zinc/85/39/41/395853941.db2.gz SRCVAJAUDHZMSC-UHFFFAOYSA-N 1 2 304.350 0.645 50 0 DCAALO CCOCC1CCN(C(=O)[C@H](Cc2c[nH+]c[nH]2)NC(C)=O)CC1 ZINC000223825885 395856864 /nfs/dbraw/zinc/85/68/64/395856864.db2.gz XAFHEEGUAMKGKK-HNNXBMFYSA-N 1 2 322.409 0.732 50 0 DCAALO CCOCC1CCN(C(=O)[C@H](Cc2c[nH]c[nH+]2)NC(C)=O)CC1 ZINC000223825885 395856865 /nfs/dbraw/zinc/85/68/65/395856865.db2.gz XAFHEEGUAMKGKK-HNNXBMFYSA-N 1 2 322.409 0.732 50 0 DCAALO O=C(NCc1ccccc1-n1cc[nH+]c1)[C@@H]1CCS(=O)(=O)C1 ZINC000055696878 395920989 /nfs/dbraw/zinc/92/09/89/395920989.db2.gz JYTABLCTHHLCKZ-CYBMUJFWSA-N 1 2 319.386 0.923 50 0 DCAALO O=C(C[N@@H+]1CCC[C@@H](C(=O)c2ccccn2)C1)N1CCOCC1 ZINC000244840220 395925082 /nfs/dbraw/zinc/92/50/82/395925082.db2.gz UIZQDLOAZCJTAD-CQSZACIVSA-N 1 2 317.389 0.835 50 0 DCAALO O=C(C[N@H+]1CCC[C@@H](C(=O)c2ccccn2)C1)N1CCOCC1 ZINC000244840220 395925086 /nfs/dbraw/zinc/92/50/86/395925086.db2.gz UIZQDLOAZCJTAD-CQSZACIVSA-N 1 2 317.389 0.835 50 0 DCAALO CNC(=O)CCC(C)(C)NC(=O)C[N@H+](C)Cc1ccncc1 ZINC000244872817 395925641 /nfs/dbraw/zinc/92/56/41/395925641.db2.gz WEUPYLDNAJINPZ-UHFFFAOYSA-N 1 2 306.410 0.934 50 0 DCAALO CNC(=O)CCC(C)(C)NC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000244872817 395925645 /nfs/dbraw/zinc/92/56/45/395925645.db2.gz WEUPYLDNAJINPZ-UHFFFAOYSA-N 1 2 306.410 0.934 50 0 DCAALO C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[N@H+](C)CC(N)=O ZINC000052831358 395870973 /nfs/dbraw/zinc/87/09/73/395870973.db2.gz SKAISCYYXPIJNG-NSHDSACASA-N 1 2 302.378 0.632 50 0 DCAALO C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[N@@H+](C)CC(N)=O ZINC000052831358 395870976 /nfs/dbraw/zinc/87/09/76/395870976.db2.gz SKAISCYYXPIJNG-NSHDSACASA-N 1 2 302.378 0.632 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C1 ZINC000230139977 395878557 /nfs/dbraw/zinc/87/85/57/395878557.db2.gz YVDKIVSJRIBDFL-DZGCQCFKSA-N 1 2 317.389 0.486 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C1 ZINC000230139977 395878562 /nfs/dbraw/zinc/87/85/62/395878562.db2.gz YVDKIVSJRIBDFL-DZGCQCFKSA-N 1 2 317.389 0.486 50 0 DCAALO CC(C)N1C[C@@H](C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1=O ZINC000248147942 395983539 /nfs/dbraw/zinc/98/35/39/395983539.db2.gz FTJRBIRWJFGBDZ-MCIONIFRSA-N 1 2 311.426 0.469 50 0 DCAALO CCC1=NO[C@H](C[NH+]2CCN(c3cc(=O)[nH]c(N)n3)CC2)C1 ZINC000253536242 396029834 /nfs/dbraw/zinc/02/98/34/396029834.db2.gz LZRFCVAGLGHPJO-NSHDSACASA-N 1 2 306.370 0.441 50 0 DCAALO CCC1=NO[C@H](C[NH+]2CCN(c3cc(=O)nc(N)[nH]3)CC2)C1 ZINC000253536242 396029836 /nfs/dbraw/zinc/02/98/36/396029836.db2.gz LZRFCVAGLGHPJO-NSHDSACASA-N 1 2 306.370 0.441 50 0 DCAALO O=C(C[N@@H+]1CCC[C@H](Cn2cncn2)C1)Nc1nncs1 ZINC000069657836 396086370 /nfs/dbraw/zinc/08/63/70/396086370.db2.gz PATIJWRZRVOOBT-JTQLQIEISA-N 1 2 307.383 0.480 50 0 DCAALO O=C(C[N@H+]1CCC[C@H](Cn2cncn2)C1)Nc1nncs1 ZINC000069657836 396086371 /nfs/dbraw/zinc/08/63/71/396086371.db2.gz PATIJWRZRVOOBT-JTQLQIEISA-N 1 2 307.383 0.480 50 0 DCAALO CCc1ncc2c(n1)CN(C[C@@H](O)C[NH+]1CCOCC1)CC2 ZINC000069878150 396093856 /nfs/dbraw/zinc/09/38/56/396093856.db2.gz JYRYWEQYSJCFTB-AWEZNQCLSA-N 1 2 306.410 0.090 50 0 DCAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1 ZINC000069950400 396096443 /nfs/dbraw/zinc/09/64/43/396096443.db2.gz WGJVOKZBEITSDC-AWEZNQCLSA-N 1 2 317.389 0.618 50 0 DCAALO Cc1cccn2c(CC(=O)NCCN(C)S(C)(=O)=O)c[nH+]c12 ZINC000071551904 396114272 /nfs/dbraw/zinc/11/42/72/396114272.db2.gz XZNIASPJPSUFAB-UHFFFAOYSA-N 1 2 324.406 0.193 50 0 DCAALO Cc1ccc(F)cc1C(=O)NCC(=O)NCC[NH+]1CCOCC1 ZINC000071896745 396123722 /nfs/dbraw/zinc/12/37/22/396123722.db2.gz LFJFQEVUYAOFSA-UHFFFAOYSA-N 1 2 323.368 0.312 50 0 DCAALO CC(C)c1ncc2c(n1)C[N@@H+](CC(=O)N1CCNC1=O)CC2 ZINC000072268534 396128023 /nfs/dbraw/zinc/12/80/23/396128023.db2.gz YXBKZVLAGJMMCH-UHFFFAOYSA-N 1 2 303.366 0.510 50 0 DCAALO CC(C)c1ncc2c(n1)C[N@H+](CC(=O)N1CCNC1=O)CC2 ZINC000072268534 396128025 /nfs/dbraw/zinc/12/80/25/396128025.db2.gz YXBKZVLAGJMMCH-UHFFFAOYSA-N 1 2 303.366 0.510 50 0 DCAALO CC(=O)N[C@](C)(C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1)C1CC1 ZINC000072254882 396128139 /nfs/dbraw/zinc/12/81/39/396128139.db2.gz ZNEWOCDCWBLWAK-CJNGLKHVSA-N 1 2 304.394 0.927 50 0 DCAALO Cc1nc(C)n(C[C@@H]2CCC[N@@H+]2Cc2nnnn2C2CC2)n1 ZINC000069493141 396080440 /nfs/dbraw/zinc/08/04/40/396080440.db2.gz BEVVFAQDYSFHQE-ZDUSSCGKSA-N 1 2 302.386 0.881 50 0 DCAALO Cc1nc(C)n(C[C@@H]2CCC[N@H+]2Cc2nnnn2C2CC2)n1 ZINC000069493141 396080443 /nfs/dbraw/zinc/08/04/43/396080443.db2.gz BEVVFAQDYSFHQE-ZDUSSCGKSA-N 1 2 302.386 0.881 50 0 DCAALO O=C([C@H]1C[NH2+]CC(=O)N1)N1CCC(CCc2ccccc2)CC1 ZINC000077471600 396223804 /nfs/dbraw/zinc/22/38/04/396223804.db2.gz QKPFCVHUOREXJD-MRXNPFEDSA-N 1 2 315.417 0.946 50 0 DCAALO CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1[nH]cc[nH+]1 ZINC000135072810 158333704 /nfs/dbraw/zinc/33/37/04/158333704.db2.gz UBOFJFAJLZFGFW-NSHDSACASA-N 1 2 314.411 0.273 50 0 DCAALO C[C@@H](C(=O)NC(N)=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000025412605 415162682 /nfs/dbraw/zinc/16/26/82/415162682.db2.gz MGQQNSSHSASMSR-NSHDSACASA-N 1 2 308.357 0.527 50 0 DCAALO C[C@@H](C(=O)NC(N)=O)[NH+]1CCN(Cc2ccccc2F)CC1 ZINC000025412605 415162686 /nfs/dbraw/zinc/16/26/86/415162686.db2.gz MGQQNSSHSASMSR-NSHDSACASA-N 1 2 308.357 0.527 50 0 DCAALO C[C@H](C(N)=O)[N@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000007493748 415141206 /nfs/dbraw/zinc/14/12/06/415141206.db2.gz MEKJSRIMNMMPIG-GFCCVEGCSA-N 1 2 320.393 0.267 50 0 DCAALO C[C@H](C(N)=O)[N@@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000007493748 415141211 /nfs/dbraw/zinc/14/12/11/415141211.db2.gz MEKJSRIMNMMPIG-GFCCVEGCSA-N 1 2 320.393 0.267 50 0 DCAALO O=C(C1CC1)N1CC[NH+](CCn2nc3ccccn3c2=O)CC1 ZINC000026923311 415170074 /nfs/dbraw/zinc/17/00/74/415170074.db2.gz NGFGPAKXOXRDON-UHFFFAOYSA-N 1 2 315.377 0.050 50 0 DCAALO CN1CC[C@@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)CC1=O ZINC000044336617 415219350 /nfs/dbraw/zinc/21/93/50/415219350.db2.gz MEPMLRPDPHQFRG-CQSZACIVSA-N 1 2 316.405 0.594 50 0 DCAALO C[C@@H](C(=O)N1CC[NH+](Cc2ccccn2)CC1)n1cncn1 ZINC000045221493 415243687 /nfs/dbraw/zinc/24/36/87/415243687.db2.gz GDCSNBDIPHNZFK-ZDUSSCGKSA-N 1 2 300.366 0.579 50 0 DCAALO Cc1cccn2cc(CN3CCN(S(C)(=O)=O)CC3)[nH+]c12 ZINC000044874820 415229267 /nfs/dbraw/zinc/22/92/67/415229267.db2.gz ZZILSULTNBKFJV-UHFFFAOYSA-N 1 2 308.407 0.720 50 0 DCAALO Cc1cc(C)n2nc(C(=O)N[C@@H]3CCc4[nH+]ccn4C3)nc2n1 ZINC000065463166 415354141 /nfs/dbraw/zinc/35/41/41/415354141.db2.gz DDOBGYVCVRVSMU-LLVKDONJSA-N 1 2 311.349 0.682 50 0 DCAALO O=C(Cn1cccn1)NCc1ccc[nH+]c1N1CCOCC1 ZINC000048260969 415288100 /nfs/dbraw/zinc/28/81/00/415288100.db2.gz BYIGVCPOXSNDFR-UHFFFAOYSA-N 1 2 301.350 0.431 50 0 DCAALO O=C(C[C@H]1C=CCC1)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000075141582 415437377 /nfs/dbraw/zinc/43/73/77/415437377.db2.gz FZKYQEIAQRWSLR-GJZGRUSLSA-N 1 2 321.421 0.392 50 0 DCAALO Nc1[nH+]c(N2CCC3(CC2)OCCC[C@@H]3O)cc2nncn21 ZINC000095355058 415551719 /nfs/dbraw/zinc/55/17/19/415551719.db2.gz YMYITGGRQWLQAX-JTQLQIEISA-N 1 2 304.354 0.217 50 0 DCAALO C[C@@H]1C[N@H+](Cc2ccc3c(c2)oc(=O)n3C)C[C@@H](C(N)=O)O1 ZINC000239667346 416330056 /nfs/dbraw/zinc/33/00/56/416330056.db2.gz BPQOJGAVASHTKN-RNCFNFMXSA-N 1 2 305.334 0.206 50 0 DCAALO C[C@@H]1C[N@@H+](Cc2ccc3c(c2)oc(=O)n3C)C[C@@H](C(N)=O)O1 ZINC000239667346 416330057 /nfs/dbraw/zinc/33/00/57/416330057.db2.gz BPQOJGAVASHTKN-RNCFNFMXSA-N 1 2 305.334 0.206 50 0 DCAALO O=C(NC[C@@]1(O)CCSC1)[C@H]1COCC[N@@H+]1C1CCCC1 ZINC000241719842 416330439 /nfs/dbraw/zinc/33/04/39/416330439.db2.gz QQBLCDOEBTYESG-HIFRSBDPSA-N 1 2 314.451 0.614 50 0 DCAALO O=C(NC[C@@]1(O)CCSC1)[C@H]1COCC[N@H+]1C1CCCC1 ZINC000241719842 416330440 /nfs/dbraw/zinc/33/04/40/416330440.db2.gz QQBLCDOEBTYESG-HIFRSBDPSA-N 1 2 314.451 0.614 50 0 DCAALO CSc1nc(N2CCN3CCN(C)C(=O)[C@H]3C2)cc(C)[nH+]1 ZINC000244866473 416331030 /nfs/dbraw/zinc/33/10/30/416331030.db2.gz VWTSRKMKWTUFGM-LLVKDONJSA-N 1 2 307.423 0.470 50 0 DCAALO COCc1[nH+]cc(C)n1CC1CN(C(=O)c2cnccn2)C1 ZINC000575549573 417539669 /nfs/dbraw/zinc/53/96/69/417539669.db2.gz KNTNFXOEXWBSIJ-UHFFFAOYSA-N 1 2 301.350 0.900 50 0 DCAALO Cn1nc(C(=O)N2CCC[C@H](Oc3cc[nH+]cc3)C2)ccc1=O ZINC000575606296 417539977 /nfs/dbraw/zinc/53/99/77/417539977.db2.gz NSFBQFRWZXPKID-ZDUSSCGKSA-N 1 2 314.345 0.859 50 0 DCAALO CC(C)C[N@H+](CC(N)=O)CC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000052536240 277378457 /nfs/dbraw/zinc/37/84/57/277378457.db2.gz HDKRPAJVMVINFZ-KBPBESRZSA-N 1 2 311.426 0.600 50 0 DCAALO CC(C)C[N@@H+](CC(N)=O)CC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000052536240 277378458 /nfs/dbraw/zinc/37/84/58/277378458.db2.gz HDKRPAJVMVINFZ-KBPBESRZSA-N 1 2 311.426 0.600 50 0 DCAALO CC1(C)C[C@@H]1C(=O)N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCC1 ZINC000240540917 278372285 /nfs/dbraw/zinc/37/22/85/278372285.db2.gz GQHBUUUWDXBCOG-GRYCIOLGSA-N 1 2 300.424 0.410 50 0 DCAALO CC(C)n1ccnc1CNS(=O)(=O)N1CC[NH+](C)CC1 ZINC000534634794 334308845 /nfs/dbraw/zinc/30/88/45/334308845.db2.gz MOAKPQAEGIYTID-UHFFFAOYSA-N 1 2 301.416 0.046 50 0 DCAALO Cc1nn(CCO)cc1C[NH+]1CCN(C(=O)C2CCC2)CC1 ZINC000670449448 547094437 /nfs/dbraw/zinc/09/44/37/547094437.db2.gz VLYJSJQPFMULBJ-UHFFFAOYSA-N 1 2 306.410 0.628 50 0 DCAALO Cc1nnc(C[N@H+]2CCC[C@@H](CNC(=O)c3cncn3C)C2)o1 ZINC000952980152 685601112 /nfs/dbraw/zinc/60/11/12/685601112.db2.gz VPFBVGVCEIEISI-LBPRGKRZSA-N 1 2 318.381 0.754 50 0 DCAALO Cc1nnc(C[N@@H+]2CCC[C@@H](CNC(=O)c3cncn3C)C2)o1 ZINC000952980152 685601115 /nfs/dbraw/zinc/60/11/15/685601115.db2.gz VPFBVGVCEIEISI-LBPRGKRZSA-N 1 2 318.381 0.754 50 0 DCAALO Cc1[nH]c(CN(CCO)C(=O)CCCN2CCCCC2=O)c[nH+]1 ZINC001704314400 1179971265 /nfs/dbraw/zinc/97/12/65/1179971265.db2.gz PPWIPGBPOYFTSX-UHFFFAOYSA-N 1 2 322.409 0.832 50 0 DCAALO Cc1[nH]cc(CN(CCO)C(=O)CCCN2CCCCC2=O)[nH+]1 ZINC001704314400 1179971270 /nfs/dbraw/zinc/97/12/70/1179971270.db2.gz PPWIPGBPOYFTSX-UHFFFAOYSA-N 1 2 322.409 0.832 50 0 DCAALO C[N@@H+](CC(=O)Nc1ccc(C(N)=O)cc1)C[C@H]1COCCO1 ZINC001704357043 1179984736 /nfs/dbraw/zinc/98/47/36/1179984736.db2.gz DQLVBXGMCDFLHE-ZDUSSCGKSA-N 1 2 307.350 0.071 50 0 DCAALO C[N@H+](CC(=O)Nc1ccc(C(N)=O)cc1)C[C@H]1COCCO1 ZINC001704357043 1179984739 /nfs/dbraw/zinc/98/47/39/1179984739.db2.gz DQLVBXGMCDFLHE-ZDUSSCGKSA-N 1 2 307.350 0.071 50 0 DCAALO CN(C)C(=O)OCC[N@@H+]1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000585080557 766267801 /nfs/dbraw/zinc/26/78/01/766267801.db2.gz WHSDHWHROGRIFV-UHFFFAOYSA-N 1 2 319.427 0.185 50 0 DCAALO CN(C)C(=O)OCC[N@H+]1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000585080557 766267804 /nfs/dbraw/zinc/26/78/04/766267804.db2.gz WHSDHWHROGRIFV-UHFFFAOYSA-N 1 2 319.427 0.185 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)NC1(CCO)CCC1 ZINC000095451268 185369067 /nfs/dbraw/zinc/36/90/67/185369067.db2.gz ZEENNTYXTVWYFV-UHFFFAOYSA-N 1 2 318.421 0.625 50 0 DCAALO NS(=O)(=O)CC1CC[NH+](Cc2nc(C3CC3)no2)CC1 ZINC000095441997 185366634 /nfs/dbraw/zinc/36/66/34/185366634.db2.gz KGGPEVPDCUOLTO-UHFFFAOYSA-N 1 2 300.384 0.448 50 0 DCAALO Cc1cc(F)cc(C(=O)N(CCO)CC[NH+]2CCOCC2)c1 ZINC000097021885 185398582 /nfs/dbraw/zinc/39/85/82/185398582.db2.gz JOWYJMISHFVCBI-UHFFFAOYSA-N 1 2 310.369 0.901 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000069814816 190822660 /nfs/dbraw/zinc/82/26/60/190822660.db2.gz AOCRKVKLKYPVRS-CYBMUJFWSA-N 1 2 310.369 0.981 50 0 DCAALO CN(C)c1cc[nH+]c(N2CC[C@H]3[N@H+](C)CCC[C@]3(C(=O)[O-])C2)n1 ZINC000072476095 191178142 /nfs/dbraw/zinc/17/81/42/191178142.db2.gz JFSGHKAEVXOLKY-WBMJQRKESA-N 1 2 319.409 0.918 50 0 DCAALO CN(C)c1cc[nH+]c(N2CC[C@H]3[N@@H+](C)CCC[C@]3(C(=O)[O-])C2)n1 ZINC000072476095 191178144 /nfs/dbraw/zinc/17/81/44/191178144.db2.gz JFSGHKAEVXOLKY-WBMJQRKESA-N 1 2 319.409 0.918 50 0 DCAALO Cn1c(C[NH+]2CCCCC2)nnc1[C@H]1CCCN(C(=O)CO)C1 ZINC000072480243 191181180 /nfs/dbraw/zinc/18/11/80/191181180.db2.gz RNYFYLYQLIJQAJ-ZDUSSCGKSA-N 1 2 321.425 0.499 50 0 DCAALO Cc1ccc([C@H]2C(C(N)=O)=C(C)N=C3[NH+]=C(CCCO)NN32)o1 ZINC000004294245 181093707 /nfs/dbraw/zinc/09/37/07/181093707.db2.gz JMMYOHRSNKPUDV-ZDUSSCGKSA-N 1 2 317.349 0.749 50 0 DCAALO O=C(CN1CC[NH+](C[C@H](O)c2ccco2)CC1)N1CCCC1 ZINC000085436878 192505929 /nfs/dbraw/zinc/50/59/29/192505929.db2.gz GPNDMUWPKWWCIW-AWEZNQCLSA-N 1 2 307.394 0.553 50 0 DCAALO Cc1cc(F)ccc1C[NH+]1CCN(CCS(N)(=O)=O)CC1 ZINC000093741083 193298903 /nfs/dbraw/zinc/29/89/03/193298903.db2.gz CBUQYMIKFLQWKE-UHFFFAOYSA-N 1 2 315.414 0.540 50 0 DCAALO Cc1cc(F)ccc1CN1CC[NH+](CCS(N)(=O)=O)CC1 ZINC000093741083 193298905 /nfs/dbraw/zinc/29/89/05/193298905.db2.gz CBUQYMIKFLQWKE-UHFFFAOYSA-N 1 2 315.414 0.540 50 0 DCAALO CC(=O)N1c2ccccc2C[C@@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000015773177 182016088 /nfs/dbraw/zinc/01/60/88/182016088.db2.gz BJAPUJPPWIEOPN-MRXNPFEDSA-N 1 2 317.389 0.413 50 0 DCAALO CCC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000019899377 182161806 /nfs/dbraw/zinc/16/18/06/182161806.db2.gz ZQCOUWXLRYPUDT-UHFFFAOYSA-N 1 2 305.338 0.256 50 0 DCAALO CCC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000019899377 182161811 /nfs/dbraw/zinc/16/18/11/182161811.db2.gz ZQCOUWXLRYPUDT-UHFFFAOYSA-N 1 2 305.338 0.256 50 0 DCAALO O[C@H](COc1ccc(-c2nnco2)cc1)C[NH+]1CCOCC1 ZINC000019908916 182163254 /nfs/dbraw/zinc/16/32/54/182163254.db2.gz NKUKGAFZZSRQMB-ZDUSSCGKSA-N 1 2 305.334 0.809 50 0 DCAALO COc1ccc2c(C(=O)CN3CC[NH+](CCO)CC3)c[nH]c2c1 ZINC000020389221 182213806 /nfs/dbraw/zinc/21/38/06/182213806.db2.gz HHCYXGOOQOFQMJ-UHFFFAOYSA-N 1 2 317.389 0.969 50 0 DCAALO O=C(C[C@@H]1Oc2ccccc2NC1=O)NCC[NH+]1CCOCC1 ZINC000020355505 182211213 /nfs/dbraw/zinc/21/12/13/182211213.db2.gz OMAXPQYLPOVORP-AWEZNQCLSA-N 1 2 319.361 0.225 50 0 DCAALO CC[N@@H+]1CCc2c(sc3c2c(NCCO)nc2nnnn23)C1 ZINC000020518168 182226785 /nfs/dbraw/zinc/22/67/85/182226785.db2.gz QSCUOWKQTQWBQL-UHFFFAOYSA-N 1 2 319.394 0.516 50 0 DCAALO CC[N@H+]1CCc2c(sc3c2c(NCCO)nc2nnnn23)C1 ZINC000020518168 182226787 /nfs/dbraw/zinc/22/67/87/182226787.db2.gz QSCUOWKQTQWBQL-UHFFFAOYSA-N 1 2 319.394 0.516 50 0 DCAALO C[C@H](C(=O)NCC[NH+]1CCOCC1)N1Cc2ccccc2C1=O ZINC000020925431 182254665 /nfs/dbraw/zinc/25/46/65/182254665.db2.gz UFWGDNCQCCTENT-CYBMUJFWSA-N 1 2 317.389 0.479 50 0 DCAALO C[N@H+](CC(=O)NCc1ccco1)CC(=O)NCC(F)(F)F ZINC000041106724 183166013 /nfs/dbraw/zinc/16/60/13/183166013.db2.gz ZUENUXYEMRPZPI-UHFFFAOYSA-N 1 2 307.272 0.506 50 0 DCAALO C[N@@H+](CC(=O)NCc1ccco1)CC(=O)NCC(F)(F)F ZINC000041106724 183166014 /nfs/dbraw/zinc/16/60/14/183166014.db2.gz ZUENUXYEMRPZPI-UHFFFAOYSA-N 1 2 307.272 0.506 50 0 DCAALO CC(=O)N1CCC(C(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000042032005 183230056 /nfs/dbraw/zinc/23/00/56/183230056.db2.gz WCUVUBSNBVWIGR-BETUJISGSA-N 1 2 311.426 0.470 50 0 DCAALO CC(=O)N1CCC(C(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000042032005 183230058 /nfs/dbraw/zinc/23/00/58/183230058.db2.gz WCUVUBSNBVWIGR-BETUJISGSA-N 1 2 311.426 0.470 50 0 DCAALO O=C(Cn1cccnc1=O)NCc1cccnc1-n1cc[nH+]c1 ZINC000042497871 183277029 /nfs/dbraw/zinc/27/70/29/183277029.db2.gz QMXDLHIDOZSFAP-UHFFFAOYSA-N 1 2 310.317 0.140 50 0 DCAALO O=C(NCCN1CCOCC1)N1CC[NH+](Cc2ccco2)CC1 ZINC000042951891 183320474 /nfs/dbraw/zinc/32/04/74/183320474.db2.gz CHZGWJBDGASHQE-UHFFFAOYSA-N 1 2 322.409 0.439 50 0 DCAALO COC(=O)c1ccc(N2CC[N@H+]([C@H](C)C(N)=O)[C@H](C)C2)cc1 ZINC000106579894 194232242 /nfs/dbraw/zinc/23/22/42/194232242.db2.gz UZNMTEMCPVSMNC-VXGBXAGGSA-N 1 2 305.378 0.858 50 0 DCAALO COC(=O)c1ccc(N2CC[N@@H+]([C@H](C)C(N)=O)[C@H](C)C2)cc1 ZINC000106579894 194232245 /nfs/dbraw/zinc/23/22/45/194232245.db2.gz UZNMTEMCPVSMNC-VXGBXAGGSA-N 1 2 305.378 0.858 50 0 DCAALO C[C@H](Cn1cccn1)NC(=O)NCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000106625693 194238055 /nfs/dbraw/zinc/23/80/55/194238055.db2.gz DHERFWYMDYXRHB-MGPQQGTHSA-N 1 2 309.414 0.680 50 0 DCAALO COC[C@H](NC(=O)NC[C@H]1CN(C)CC[N@@H+]1C)c1ccco1 ZINC000110655123 194347316 /nfs/dbraw/zinc/34/73/16/194347316.db2.gz RAIYGHWSSBTNFB-STQMWFEESA-N 1 2 310.398 0.512 50 0 DCAALO COC[C@H](NC(=O)NC[C@H]1CN(C)CC[N@H+]1C)c1ccco1 ZINC000110655123 194347319 /nfs/dbraw/zinc/34/73/19/194347319.db2.gz RAIYGHWSSBTNFB-STQMWFEESA-N 1 2 310.398 0.512 50 0 DCAALO CC(C)c1noc([C@H](C)N2CC[NH+](CC(=O)N(C)C)CC2)n1 ZINC000058215900 184089282 /nfs/dbraw/zinc/08/92/82/184089282.db2.gz XZEMLCVSMHYOOR-LBPRGKRZSA-N 1 2 309.414 0.960 50 0 DCAALO CN1CC[NH+](C[C@H](O)Cn2cnc3sccc3c2=O)CC1 ZINC000058143877 184080867 /nfs/dbraw/zinc/08/08/67/184080867.db2.gz WARNLOYOWUDMSO-NSHDSACASA-N 1 2 308.407 0.066 50 0 DCAALO CC(C)(C)OC(=O)N1CC[NH+](CCNC(=O)c2ccn[nH]2)CC1 ZINC000065155743 184312687 /nfs/dbraw/zinc/31/26/87/184312687.db2.gz IQZGYXODTQFOLJ-UHFFFAOYSA-N 1 2 323.397 0.692 50 0 DCAALO C[C@H](c1nc(N)nc(N(C)C)n1)[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000065415448 184340922 /nfs/dbraw/zinc/34/09/22/184340922.db2.gz PSDPHGLXSAWWPK-SNVBAGLBSA-N 1 2 321.429 0.381 50 0 DCAALO Cc1csc([C@@H]2C[N@H+](CCCN3C(=O)CNC3=O)CCO2)n1 ZINC000065531113 184360836 /nfs/dbraw/zinc/36/08/36/184360836.db2.gz ILIJWXLQEQQKFI-NSHDSACASA-N 1 2 324.406 0.767 50 0 DCAALO Cc1csc([C@@H]2C[N@@H+](CCCN3C(=O)CNC3=O)CCO2)n1 ZINC000065531113 184360839 /nfs/dbraw/zinc/36/08/39/184360839.db2.gz ILIJWXLQEQQKFI-NSHDSACASA-N 1 2 324.406 0.767 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N[C@@H]1CCN(c2ccccc2)C1 ZINC000065610078 184373091 /nfs/dbraw/zinc/37/30/91/184373091.db2.gz GJUGIBLASQSLNA-OAHLLOKOSA-N 1 2 318.421 0.897 50 0 DCAALO O=C(Cn1ncc2ccccc2c1=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065593291 184370487 /nfs/dbraw/zinc/37/04/87/184370487.db2.gz VPNTYLPNQSZVDV-CYBMUJFWSA-N 1 2 323.356 0.724 50 0 DCAALO CCc1nnc(C[N@@H+]2CCC[C@H](c3ccn(CCO)n3)C2)[nH]1 ZINC000426423146 257251568 /nfs/dbraw/zinc/25/15/68/257251568.db2.gz XALNJRYUDCZTCH-LBPRGKRZSA-N 1 2 304.398 0.936 50 0 DCAALO CCc1nnc(C[N@H+]2CCC[C@H](c3ccn(CCO)n3)C2)[nH]1 ZINC000426423146 257251569 /nfs/dbraw/zinc/25/15/69/257251569.db2.gz XALNJRYUDCZTCH-LBPRGKRZSA-N 1 2 304.398 0.936 50 0 DCAALO c1cc(NCc2ccc(N3CCOCC3)[nH+]c2)nn2nnnc12 ZINC000012913554 395688117 /nfs/dbraw/zinc/68/81/17/395688117.db2.gz WXUAHNUVYQZBRF-UHFFFAOYSA-N 1 2 312.337 0.363 50 0 DCAALO C[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 ZINC000085467247 395701250 /nfs/dbraw/zinc/70/12/50/395701250.db2.gz QYJIDEOQQLHOSV-SNVBAGLBSA-N 1 2 320.361 0.652 50 0 DCAALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)c1cnccn1 ZINC000031941444 395708424 /nfs/dbraw/zinc/70/84/24/395708424.db2.gz RWACFCRPWNHXTH-CQSZACIVSA-N 1 2 308.407 0.414 50 0 DCAALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)c1ccc[nH]c1=O ZINC000031937966 395708554 /nfs/dbraw/zinc/70/85/54/395708554.db2.gz WBNJRUGZTBNTKH-HNNXBMFYSA-N 1 2 323.418 0.313 50 0 DCAALO CCS(=O)(=O)NCCC[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C)CC1 ZINC000089274468 395709196 /nfs/dbraw/zinc/70/91/96/395709196.db2.gz VZYAWGCKCJTFHR-CHWSQXEVSA-N 1 2 317.455 0.116 50 0 DCAALO Cc1noc([C@H](C)[N@@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000084281606 395697393 /nfs/dbraw/zinc/69/73/93/395697393.db2.gz MEPKGGHBKYYOGE-LKFCYVNXSA-N 1 2 307.354 0.844 50 0 DCAALO Cc1noc([C@H](C)[N@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000084281606 395697395 /nfs/dbraw/zinc/69/73/95/395697395.db2.gz MEPKGGHBKYYOGE-LKFCYVNXSA-N 1 2 307.354 0.844 50 0 DCAALO CNC(=O)NCC(=O)N1CC[NH+]([C@@H](C)c2cccc(F)c2)CC1 ZINC000096492204 395754383 /nfs/dbraw/zinc/75/43/83/395754383.db2.gz VRBLONJDIGDRTI-LBPRGKRZSA-N 1 2 322.384 0.960 50 0 DCAALO Cc1[nH]c(CN2CCN(C(=O)C3CC=CC3)C[C@@H](O)C2)c[nH+]1 ZINC000097436947 395757612 /nfs/dbraw/zinc/75/76/12/395757612.db2.gz BUNCQRZOWIEUQF-HNNXBMFYSA-N 1 2 304.394 0.689 50 0 DCAALO Cc1[nH]cc(CN2CCN(C(=O)C3CC=CC3)C[C@@H](O)C2)[nH+]1 ZINC000097436947 395757615 /nfs/dbraw/zinc/75/76/15/395757615.db2.gz BUNCQRZOWIEUQF-HNNXBMFYSA-N 1 2 304.394 0.689 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1CC(=O)Nc2ccccc21 ZINC000046889711 395782298 /nfs/dbraw/zinc/78/22/98/395782298.db2.gz JXDLAMNHFMUMKR-GXTWGEPZSA-N 1 2 317.389 0.949 50 0 DCAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1ccc(=O)[nH]c1 ZINC000044909431 395759893 /nfs/dbraw/zinc/75/98/93/395759893.db2.gz DYTOITFQUAPLRK-UHFFFAOYSA-N 1 2 314.345 0.537 50 0 DCAALO O=C(CC1=CSC2=[NH+]CCN12)N1CCC[C@]2(CNC(=O)O2)C1 ZINC000102295879 395769604 /nfs/dbraw/zinc/76/96/04/395769604.db2.gz PVSVNVWXCZVPEH-AWEZNQCLSA-N 1 2 322.390 0.737 50 0 DCAALO CCN1C[C@H](C(=O)N2CC[NH+](Cc3ccncc3)CC2)CC1=O ZINC000046162761 395771472 /nfs/dbraw/zinc/77/14/72/395771472.db2.gz UOQPQQLSICYNGB-OAHLLOKOSA-N 1 2 316.405 0.594 50 0 DCAALO CS(=O)(=O)c1ccc(-n2cc[nH+]c2)c(S(C)(=O)=O)c1 ZINC000048367262 395814200 /nfs/dbraw/zinc/81/42/00/395814200.db2.gz SSZRIBYLKZSWGS-UHFFFAOYSA-N 1 2 300.361 0.679 50 0 DCAALO CCc1nc(CNC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(C)=O)cs1 ZINC000219756907 395846068 /nfs/dbraw/zinc/84/60/68/395846068.db2.gz VYOHQOOSTSYORA-LBPRGKRZSA-N 1 2 321.406 0.792 50 0 DCAALO CCc1nc(CNC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(C)=O)cs1 ZINC000219756907 395846071 /nfs/dbraw/zinc/84/60/71/395846071.db2.gz VYOHQOOSTSYORA-LBPRGKRZSA-N 1 2 321.406 0.792 50 0 DCAALO CCCn1cc(C[N@@H+]2CCn3nc([C@@H](O)CO)cc3C2)c(C)n1 ZINC000219881068 395847232 /nfs/dbraw/zinc/84/72/32/395847232.db2.gz ZQLQKJZYZYNWEO-INIZCTEOSA-N 1 2 319.409 0.840 50 0 DCAALO CCCn1cc(C[N@H+]2CCn3nc([C@@H](O)CO)cc3C2)c(C)n1 ZINC000219881068 395847234 /nfs/dbraw/zinc/84/72/34/395847234.db2.gz ZQLQKJZYZYNWEO-INIZCTEOSA-N 1 2 319.409 0.840 50 0 DCAALO C[C@@H](CC(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1)NC(=O)C1CCCC1 ZINC000124058306 395899699 /nfs/dbraw/zinc/89/96/99/395899699.db2.gz CBEVRCZGVPMDHQ-AEGPPILISA-N 1 2 323.437 0.613 50 0 DCAALO C[C@@H](CC(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1)NC(=O)C1CCCC1 ZINC000124058306 395899702 /nfs/dbraw/zinc/89/97/02/395899702.db2.gz CBEVRCZGVPMDHQ-AEGPPILISA-N 1 2 323.437 0.613 50 0 DCAALO NC(=O)N1CCC[C@@H](C(=O)NCCc2cn3ccccc3[nH+]2)C1 ZINC000055234201 395914132 /nfs/dbraw/zinc/91/41/32/395914132.db2.gz GSCMSYXMQBPEJG-GFCCVEGCSA-N 1 2 315.377 0.784 50 0 DCAALO CCC1=NO[C@@H](C[NH+]2CCN(c3ncccc3C(N)=O)CC2)C1 ZINC000244898863 395925917 /nfs/dbraw/zinc/92/59/17/395925917.db2.gz ZCZKTLBIRNPLGZ-CYBMUJFWSA-N 1 2 317.393 0.857 50 0 DCAALO Cc1cc(S(=O)(=O)NC[C@H]2C[N@H+](C)CCO2)sc1C ZINC000271391304 395863395 /nfs/dbraw/zinc/86/33/95/395863395.db2.gz VRAKNNABDVKSHK-NSHDSACASA-N 1 2 304.437 0.974 50 0 DCAALO Cc1cc(S(=O)(=O)NC[C@H]2C[N@@H+](C)CCO2)sc1C ZINC000271391304 395863398 /nfs/dbraw/zinc/86/33/98/395863398.db2.gz VRAKNNABDVKSHK-NSHDSACASA-N 1 2 304.437 0.974 50 0 DCAALO O=C(C[N@H+]1CCC[C@H](O)C1)NCCc1nc2ccc(F)cc2[nH]1 ZINC000230567067 395881846 /nfs/dbraw/zinc/88/18/46/395881846.db2.gz ZWXWFZVGFJRNNX-LBPRGKRZSA-N 1 2 320.368 0.817 50 0 DCAALO O=C(C[N@@H+]1CCC[C@H](O)C1)NCCc1nc2ccc(F)cc2[nH]1 ZINC000230567067 395881848 /nfs/dbraw/zinc/88/18/48/395881848.db2.gz ZWXWFZVGFJRNNX-LBPRGKRZSA-N 1 2 320.368 0.817 50 0 DCAALO CS(=O)(=O)CCNC(=O)[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000057174247 395940266 /nfs/dbraw/zinc/94/02/66/395940266.db2.gz POLWJQUCIICOBC-CQSZACIVSA-N 1 2 310.419 0.812 50 0 DCAALO CS(=O)(=O)CCNC(=O)[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000057174247 395940271 /nfs/dbraw/zinc/94/02/71/395940271.db2.gz POLWJQUCIICOBC-CQSZACIVSA-N 1 2 310.419 0.812 50 0 DCAALO CCCn1cc[nH+]c1CN1CCN(c2cc(=O)nc(N)[nH]2)CC1 ZINC000065492442 395994150 /nfs/dbraw/zinc/99/41/50/395994150.db2.gz IFUCNUDGMMFCOP-UHFFFAOYSA-N 1 2 317.397 0.693 50 0 DCAALO CC(C)Cc1n[nH]c(CC[N@H+](C)[C@H]2CCS(=O)(=O)C2)n1 ZINC000067804879 396033809 /nfs/dbraw/zinc/03/38/09/396033809.db2.gz PKVHWVSZMPUCOD-NSHDSACASA-N 1 2 300.428 0.665 50 0 DCAALO CC(C)Cc1n[nH]c(CC[N@@H+](C)[C@H]2CCS(=O)(=O)C2)n1 ZINC000067804879 396033810 /nfs/dbraw/zinc/03/38/10/396033810.db2.gz PKVHWVSZMPUCOD-NSHDSACASA-N 1 2 300.428 0.665 50 0 DCAALO Cc1nnc(NC(=O)C[N@@H+]2CCC[C@H]2Cn2cncn2)s1 ZINC000069819615 396091214 /nfs/dbraw/zinc/09/12/14/396091214.db2.gz LJWAUUQCQPYCOI-JTQLQIEISA-N 1 2 307.383 0.541 50 0 DCAALO Cc1nnc(NC(=O)C[N@H+]2CCC[C@H]2Cn2cncn2)s1 ZINC000069819615 396091216 /nfs/dbraw/zinc/09/12/16/396091216.db2.gz LJWAUUQCQPYCOI-JTQLQIEISA-N 1 2 307.383 0.541 50 0 DCAALO COC(=O)[C@H](CNC(=O)OC(C)(C)C)[N@@H+]1CC[C@H](CO)C1 ZINC000170611936 396096127 /nfs/dbraw/zinc/09/61/27/396096127.db2.gz LJZFUCJMVFLCBI-QWRGUYRKSA-N 1 2 302.371 0.367 50 0 DCAALO COC(=O)[C@H](CNC(=O)OC(C)(C)C)[N@H+]1CC[C@H](CO)C1 ZINC000170611936 396096130 /nfs/dbraw/zinc/09/61/30/396096130.db2.gz LJZFUCJMVFLCBI-QWRGUYRKSA-N 1 2 302.371 0.367 50 0 DCAALO Cn1nccc1C(=O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000071863760 396119665 /nfs/dbraw/zinc/11/96/65/396119665.db2.gz CLDAFEWKTGFYSI-MRXNPFEDSA-N 1 2 314.389 0.912 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)CCn1ccccc1=O)C2 ZINC000072278996 396129153 /nfs/dbraw/zinc/12/91/53/396129153.db2.gz LTUAYRPEMZNXHI-CYBMUJFWSA-N 1 2 300.362 0.875 50 0 DCAALO Cc1cc(NC(=O)CN2CCN(Cc3[nH+]ccn3C)CC2)on1 ZINC000069454244 396078775 /nfs/dbraw/zinc/07/87/75/396078775.db2.gz LYPAINZEQVFTHD-UHFFFAOYSA-N 1 2 318.381 0.473 50 0 DCAALO CC(C)OCCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1 ZINC000069481966 396080292 /nfs/dbraw/zinc/08/02/92/396080292.db2.gz GNBVQNGCAGYZLE-STQMWFEESA-N 1 2 318.439 0.179 50 0 DCAALO Cc1n[nH]cc1S(=O)(=O)NCc1ccnc(-n2cc[nH+]c2)c1 ZINC000074354692 396164902 /nfs/dbraw/zinc/16/49/02/396164902.db2.gz LRQLSYDQQNXJRB-UHFFFAOYSA-N 1 2 318.362 0.777 50 0 DCAALO C[NH+](C)[C@H](CNC(=O)NCCS(C)(=O)=O)c1ccco1 ZINC000076037903 396191845 /nfs/dbraw/zinc/19/18/45/396191845.db2.gz VJOARWXKKICBHQ-SNVBAGLBSA-N 1 2 303.384 0.226 50 0 DCAALO Cc1noc(COCC(=O)N2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)n1 ZINC000076054087 396194896 /nfs/dbraw/zinc/19/48/96/396194896.db2.gz HRAIEBCSZLJICE-WCQYABFASA-N 1 2 324.381 0.074 50 0 DCAALO COc1ccc(C(=O)N2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)nn1 ZINC000076053631 396195188 /nfs/dbraw/zinc/19/51/88/396195188.db2.gz JPUUUNVJHZYOKN-AAEUAGOBSA-N 1 2 306.366 0.278 50 0 DCAALO CN(C(=O)C[N@@H+]1CCc2nn(C)c(=O)cc2C1)c1nccs1 ZINC000076064756 396195732 /nfs/dbraw/zinc/19/57/32/396195732.db2.gz ISTHRYKDSUEOTA-UHFFFAOYSA-N 1 2 319.390 0.258 50 0 DCAALO CN(C(=O)C[N@H+]1CCc2nn(C)c(=O)cc2C1)c1nccs1 ZINC000076064756 396195734 /nfs/dbraw/zinc/19/57/34/396195734.db2.gz ISTHRYKDSUEOTA-UHFFFAOYSA-N 1 2 319.390 0.258 50 0 DCAALO Cc1nc(CCN2CCO[C@@H](C[N@@H+](C)CC(N)=O)C2)cs1 ZINC000281881083 396246723 /nfs/dbraw/zinc/24/67/23/396246723.db2.gz AJCRKLBENPXXAH-ZDUSSCGKSA-N 1 2 312.439 0.112 50 0 DCAALO Cc1nc(CCN2CCO[C@@H](C[N@H+](C)CC(N)=O)C2)cs1 ZINC000281881083 396246727 /nfs/dbraw/zinc/24/67/27/396246727.db2.gz AJCRKLBENPXXAH-ZDUSSCGKSA-N 1 2 312.439 0.112 50 0 DCAALO Cc1nc(CC[N@@H+]2CCO[C@@H](CN(C)CC(N)=O)C2)cs1 ZINC000281881083 396246729 /nfs/dbraw/zinc/24/67/29/396246729.db2.gz AJCRKLBENPXXAH-ZDUSSCGKSA-N 1 2 312.439 0.112 50 0 DCAALO Cc1nc(CC[N@H+]2CCO[C@@H](CN(C)CC(N)=O)C2)cs1 ZINC000281881083 396246731 /nfs/dbraw/zinc/24/67/31/396246731.db2.gz AJCRKLBENPXXAH-ZDUSSCGKSA-N 1 2 312.439 0.112 50 0 DCAALO CS(=O)(=O)N[C@@H]1CC[N@@H+]([C@@H]2CCc3ccccc3NC2=O)C1 ZINC000192029934 396428803 /nfs/dbraw/zinc/42/88/03/396428803.db2.gz WNACEIQICXNXKR-TZMCWYRMSA-N 1 2 323.418 0.563 50 0 DCAALO CS(=O)(=O)N[C@@H]1CC[N@H+]([C@@H]2CCc3ccccc3NC2=O)C1 ZINC000192029934 396428805 /nfs/dbraw/zinc/42/88/05/396428805.db2.gz WNACEIQICXNXKR-TZMCWYRMSA-N 1 2 323.418 0.563 50 0 DCAALO C[N@H+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccco1 ZINC000007523404 415142049 /nfs/dbraw/zinc/14/20/49/415142049.db2.gz VFINHTPUEGPGQQ-UHFFFAOYSA-N 1 2 315.377 0.850 50 0 DCAALO C[N@@H+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccco1 ZINC000007523404 415142056 /nfs/dbraw/zinc/14/20/56/415142056.db2.gz VFINHTPUEGPGQQ-UHFFFAOYSA-N 1 2 315.377 0.850 50 0 DCAALO CNC(=O)NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000038437517 415195056 /nfs/dbraw/zinc/19/50/56/415195056.db2.gz AJPUWTQGTBEBQO-UHFFFAOYSA-N 1 2 310.785 0.918 50 0 DCAALO CN1CC[C@H](C(=O)N2CC[NH+](Cc3ccco3)CC2)CC1=O ZINC000044337895 415219382 /nfs/dbraw/zinc/21/93/82/415219382.db2.gz CAZZUHRHDLDGAH-ZDUSSCGKSA-N 1 2 305.378 0.792 50 0 DCAALO O=C(C[NH+]1CCN(Cc2cn3ccccc3n2)CC1)NC1CC1 ZINC000044871417 415227675 /nfs/dbraw/zinc/22/76/75/415227675.db2.gz VTLGQOYTQGWJBC-UHFFFAOYSA-N 1 2 313.405 0.731 50 0 DCAALO COc1cccc(CNN(C)C)c1OCC[NH+]1CCOCC1 ZINC000067601812 415379242 /nfs/dbraw/zinc/37/92/42/415379242.db2.gz YTKVOXXBJVRKAQ-UHFFFAOYSA-N 1 2 309.410 0.972 50 0 DCAALO COCCCNC(=O)[C@H](C)[NH+]1CCN(c2ncccc2F)CC1 ZINC000084486043 415495684 /nfs/dbraw/zinc/49/56/84/415495684.db2.gz YDAIEURYGFQGEH-ZDUSSCGKSA-N 1 2 324.400 0.884 50 0 DCAALO CC[C@@H](C)NC(=O)C[NH+]1CCN(c2cncc(OC)n2)CC1 ZINC000075139873 415435944 /nfs/dbraw/zinc/43/59/44/415435944.db2.gz BYHUPJNWQIJBEF-GFCCVEGCSA-N 1 2 307.398 0.522 50 0 DCAALO O=C([C@@H]1CSCCC(=O)N1)N1CCN(c2cccc[nH+]2)CC1 ZINC000075171374 415441545 /nfs/dbraw/zinc/44/15/45/415441545.db2.gz BFVZYHYRMQEHQA-LBPRGKRZSA-N 1 2 320.418 0.352 50 0 DCAALO COc1ccc([C@H]2C[C@@H]2C(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000075604803 415453262 /nfs/dbraw/zinc/45/32/62/415453262.db2.gz OOAJMLUNEUCJPO-CVEARBPZSA-N 1 2 304.390 0.935 50 0 DCAALO Cc1c[nH+]c(N2CCC3(C[NH2+][C@H](C(=O)[O-])C3)CC2)nc1N(C)C ZINC000091468992 415534983 /nfs/dbraw/zinc/53/49/83/415534983.db2.gz KZXGYYUDZYCXEK-LBPRGKRZSA-N 1 2 319.409 0.884 50 0 DCAALO COc1ccccc1NC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000095349400 415547218 /nfs/dbraw/zinc/54/72/18/415547218.db2.gz CNVBEVOGLIJVKT-GFCCVEGCSA-N 1 2 309.366 0.510 50 0 DCAALO CN(C)C(=O)N1CCC[C@H](c2nnc(Cn3cc[nH+]c3)n2C)C1 ZINC000095353396 415553162 /nfs/dbraw/zinc/55/31/62/415553162.db2.gz DCUUWWYJBZNDOI-LBPRGKRZSA-N 1 2 317.397 0.921 50 0 DCAALO NS(=O)(=O)c1cccnc1N1CCc2c([nH+]cn2C2CC2)C1 ZINC000095396268 415558980 /nfs/dbraw/zinc/55/89/80/415558980.db2.gz VKTWTVNPOLFETN-UHFFFAOYSA-N 1 2 319.390 0.823 50 0 DCAALO CNC(=O)[C@@H]1C[N@H+](Cc2ccc(N3CCCC3)nc2)CCO1 ZINC000097081618 415580855 /nfs/dbraw/zinc/58/08/55/415580855.db2.gz WZCLRHWWEJCPNO-AWEZNQCLSA-N 1 2 304.394 0.629 50 0 DCAALO CNC(=O)[C@@H]1C[N@@H+](Cc2ccc(N3CCCC3)nc2)CCO1 ZINC000097081618 415580859 /nfs/dbraw/zinc/58/08/59/415580859.db2.gz WZCLRHWWEJCPNO-AWEZNQCLSA-N 1 2 304.394 0.629 50 0 DCAALO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)c1ccc(C(N)=O)nc1 ZINC000356747248 415982056 /nfs/dbraw/zinc/98/20/56/415982056.db2.gz SUXPHMNRZWVMPM-BXUZGUMPSA-N 1 2 318.377 0.116 50 0 DCAALO O=C([C@@H]1CCS(=O)(=O)C1)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000299779489 416067177 /nfs/dbraw/zinc/06/71/77/416067177.db2.gz RYUWLCJNBUCXQV-GFCCVEGCSA-N 1 2 324.402 0.886 50 0 DCAALO C[C@@H]1C[N@@H+](CC(=O)NCCCn2ccccc2=O)C[C@H](C)O1 ZINC000299801917 416071156 /nfs/dbraw/zinc/07/11/56/416071156.db2.gz ZDDIXVKSHCIVOG-OKILXGFUSA-N 1 2 307.394 0.464 50 0 DCAALO C[C@@H]1C[N@H+](CC(=O)NCCCn2ccccc2=O)C[C@H](C)O1 ZINC000299801917 416071160 /nfs/dbraw/zinc/07/11/60/416071160.db2.gz ZDDIXVKSHCIVOG-OKILXGFUSA-N 1 2 307.394 0.464 50 0 DCAALO C[C@@H]1C[N@@H+](CC(=O)N2CCN(c3cccnc3)CC2)C[C@H](C)O1 ZINC000299801606 416071409 /nfs/dbraw/zinc/07/14/09/416071409.db2.gz ZVMFRBRPOLNXOS-GASCZTMLSA-N 1 2 318.421 0.839 50 0 DCAALO C[C@@H]1C[N@H+](CC(=O)N2CCN(c3cccnc3)CC2)C[C@H](C)O1 ZINC000299801606 416071412 /nfs/dbraw/zinc/07/14/12/416071412.db2.gz ZVMFRBRPOLNXOS-GASCZTMLSA-N 1 2 318.421 0.839 50 0 DCAALO COc1ccc2[nH]c(CCNC(=O)c3cc(N)n[nH]3)[nH+]c2c1 ZINC000215445653 416327226 /nfs/dbraw/zinc/32/72/26/416327226.db2.gz XKPLMPPPQHVMGX-UHFFFAOYSA-N 1 2 300.322 0.849 50 0 DCAALO Nc1n[nH]c(CCNC(=O)[C@H]2CCCN(c3cccc[nH+]3)C2)n1 ZINC000534654349 416507431 /nfs/dbraw/zinc/50/74/31/416507431.db2.gz DRGHIIKGNGDGOQ-NSHDSACASA-N 1 2 315.381 0.357 50 0 DCAALO CC1(C)C[C@@H]1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCC1 ZINC000240540918 281326536 /nfs/dbraw/zinc/32/65/36/281326536.db2.gz GQHBUUUWDXBCOG-IJLUTSLNSA-N 1 2 300.424 0.410 50 0 DCAALO CN(C(=O)c1ccc(C(N)=O)cc1)C(C)(C)C[NH+]1CCOCC1 ZINC000408520873 288920746 /nfs/dbraw/zinc/92/07/46/288920746.db2.gz SQJLRGCRDUKDSK-UHFFFAOYSA-N 1 2 319.405 0.968 50 0 DCAALO Nc1nc(N2CCOCC2)nc2c1[C@@H](c1[nH]cc[nH+]1)CC(=O)N2 ZINC000065461924 295368463 /nfs/dbraw/zinc/36/84/63/295368463.db2.gz KGTNPFDEIZBPNB-QMMMGPOBSA-N 1 2 315.337 0.093 50 0 DCAALO COC(=O)C1(C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)CC1 ZINC000071761986 331922739 /nfs/dbraw/zinc/92/27/39/331922739.db2.gz AAPGZAFOMASLKR-ZDUSSCGKSA-N 1 2 310.394 0.653 50 0 DCAALO CCN1CCN(CC(=O)NC[C@H]2CCCO2)C[C@H]1c1[nH]cc[nH+]1 ZINC000332931132 333396663 /nfs/dbraw/zinc/39/66/63/333396663.db2.gz FMXSSUZFXBWYNY-KGLIPLIRSA-N 1 2 321.425 0.384 50 0 DCAALO CC(C)[C@@H](NC(=O)N1CCS(=O)(=O)CC1)c1[nH+]ccn1C ZINC000534644074 334306194 /nfs/dbraw/zinc/30/61/94/334306194.db2.gz ZHWXHMYTEOMIEK-LLVKDONJSA-N 1 2 314.411 0.557 50 0 DCAALO CC(C)[C@@H](NS(=O)(=O)N1CCOCC1)c1[nH+]ccn1C ZINC000534659660 334315426 /nfs/dbraw/zinc/31/54/26/334315426.db2.gz NQRRHOLXANULFI-LLVKDONJSA-N 1 2 302.400 0.284 50 0 DCAALO CC(C)[C@@H](NS(=O)(=O)N1CC[NH+](C)CC1)c1ccccn1 ZINC000534668481 334319696 /nfs/dbraw/zinc/31/96/96/334319696.db2.gz BCJJGCMAUIHTLW-CQSZACIVSA-N 1 2 312.439 0.861 50 0 DCAALO Cc1nc(C)c(C[NH+]2CCN(CCS(N)(=O)=O)CC2)s1 ZINC000267973725 526715444 /nfs/dbraw/zinc/71/54/44/526715444.db2.gz WGMCSIPDZMFWRC-UHFFFAOYSA-N 1 2 318.468 0.166 50 0 DCAALO O=S(=O)(c1cn[nH]c1)N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000670452525 547096391 /nfs/dbraw/zinc/09/63/91/547096391.db2.gz MTKKONRUJBORAD-GFCCVEGCSA-N 1 2 314.411 0.143 50 0 DCAALO CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)Cc2[nH]c[nH+]c2C)cn1 ZINC000685940093 548746228 /nfs/dbraw/zinc/74/62/28/548746228.db2.gz OURPJBSTWBIKIQ-UONOGXRCSA-N 1 2 319.365 0.440 50 0 DCAALO CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)Cc2[nH+]c[nH]c2C)cn1 ZINC000685940093 548746230 /nfs/dbraw/zinc/74/62/30/548746230.db2.gz OURPJBSTWBIKIQ-UONOGXRCSA-N 1 2 319.365 0.440 50 0 DCAALO CCOC(=O)N1CC[NH+](C[C@H](O)C[C@@](C)(O)C2CC2)CC1 ZINC000863968802 667203863 /nfs/dbraw/zinc/20/38/63/667203863.db2.gz OJLBDQTVZUHHFW-UKRRQHHQSA-N 1 2 300.399 0.673 50 0 DCAALO C[N@H+](CC(=O)N1CCC([C@@H](O)CO)CC1)Cc1ccncc1 ZINC001772706544 1157844570 /nfs/dbraw/zinc/84/45/70/1157844570.db2.gz TWNZESOBTWKNGM-HNNXBMFYSA-N 1 2 307.394 0.105 50 0 DCAALO C[N@@H+](CC(=O)N1CCC([C@@H](O)CO)CC1)Cc1ccncc1 ZINC001772706544 1157844579 /nfs/dbraw/zinc/84/45/79/1157844579.db2.gz TWNZESOBTWKNGM-HNNXBMFYSA-N 1 2 307.394 0.105 50 0 DCAALO COc1ccc(C(=O)[O-])cc1C[N@@H+]1C[C@@H]2C[NH2+]C[C@@]2(CO)C1 ZINC001772710895 1157847017 /nfs/dbraw/zinc/84/70/17/1157847017.db2.gz UMKOOUMUMHWSBQ-BBRMVZONSA-N 1 2 306.362 0.407 50 0 DCAALO COc1ccc(C(=O)[O-])cc1C[N@H+]1C[C@@H]2C[NH2+]C[C@@]2(CO)C1 ZINC001772710895 1157847023 /nfs/dbraw/zinc/84/70/23/1157847023.db2.gz UMKOOUMUMHWSBQ-BBRMVZONSA-N 1 2 306.362 0.407 50 0 DCAALO Cc1ccccc1S(=O)(=O)N1C[C@@H]2COC[C@H](C1)[N@H+](C)C2 ZINC001704315650 1179971005 /nfs/dbraw/zinc/97/10/05/1179971005.db2.gz AEWDAUINMAKDNN-KGLIPLIRSA-N 1 2 310.419 0.946 50 0 DCAALO Cc1ccccc1S(=O)(=O)N1C[C@@H]2COC[C@H](C1)[N@@H+](C)C2 ZINC001704315650 1179971009 /nfs/dbraw/zinc/97/10/09/1179971009.db2.gz AEWDAUINMAKDNN-KGLIPLIRSA-N 1 2 310.419 0.946 50 0 DCAALO CC(C)c1ncc(C[N@H+]2C[C@@H]3COC[C@H](C2)N(C)C3=O)cn1 ZINC001704328545 1179973431 /nfs/dbraw/zinc/97/34/31/1179973431.db2.gz KYWPUEVMRLVHGK-KGLIPLIRSA-N 1 2 304.394 0.889 50 0 DCAALO CC(C)c1ncc(C[N@@H+]2C[C@@H]3COC[C@H](C2)N(C)C3=O)cn1 ZINC001704328545 1179973437 /nfs/dbraw/zinc/97/34/37/1179973437.db2.gz KYWPUEVMRLVHGK-KGLIPLIRSA-N 1 2 304.394 0.889 50 0 DCAALO CCOCCCNC(=O)N1C[C@@H]2C[N@@H+](CCOC)C[C@H](C1)O2 ZINC000581782224 760250129 /nfs/dbraw/zinc/25/01/29/760250129.db2.gz CRWDFXRNUQQMFQ-OKILXGFUSA-N 1 2 315.414 0.154 50 0 DCAALO CCOCCCNC(=O)N1C[C@@H]2C[N@H+](CCOC)C[C@H](C1)O2 ZINC000581782224 760250136 /nfs/dbraw/zinc/25/01/36/760250136.db2.gz CRWDFXRNUQQMFQ-OKILXGFUSA-N 1 2 315.414 0.154 50 0 DCAALO CCc1cnc(N2CCN(CC[NH+]3CCOCC3)CC2)nc1 ZINC000095390356 185351689 /nfs/dbraw/zinc/35/16/89/185351689.db2.gz JDMIHVQFWKYDRM-UHFFFAOYSA-N 1 2 305.426 0.493 50 0 DCAALO CC(C)n1nnnc1C[NH+]1CCC([C@H](O)c2nccn2C)CC1 ZINC000095442024 185366433 /nfs/dbraw/zinc/36/64/33/185366433.db2.gz CHPHDKXTXBFEAB-AWEZNQCLSA-N 1 2 319.413 0.933 50 0 DCAALO Cc1[nH]c2ccc(CC(=O)NCCS(=O)(=O)N(C)C)cc2[nH+]1 ZINC000071736503 191020164 /nfs/dbraw/zinc/02/01/64/191020164.db2.gz HKBBECLAKLJXKK-UHFFFAOYSA-N 1 2 324.406 0.421 50 0 DCAALO Cc1[nH]c2cc(CC(=O)NCCS(=O)(=O)N(C)C)ccc2[nH+]1 ZINC000071736503 191020167 /nfs/dbraw/zinc/02/01/67/191020167.db2.gz HKBBECLAKLJXKK-UHFFFAOYSA-N 1 2 324.406 0.421 50 0 DCAALO Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N2CCn3c[nH+]cc3C2)n1 ZINC000072144278 191050945 /nfs/dbraw/zinc/05/09/45/191050945.db2.gz MDPAGWMKXYMEBP-JTQLQIEISA-N 1 2 319.390 0.798 50 0 DCAALO O=C(c1ccc(Cn2cc[nH+]c2)o1)N1CC[C@H](CO)[C@@H](O)C1 ZINC000072146062 191052645 /nfs/dbraw/zinc/05/26/45/191052645.db2.gz QKSSTAJMTNZLBD-YPMHNXCESA-N 1 2 305.334 0.340 50 0 DCAALO CS(=O)(=O)c1ccc(C[N@@H+]2CCC[C@](O)(CO)CC2)cc1 ZINC000072148194 191054483 /nfs/dbraw/zinc/05/44/83/191054483.db2.gz XJTJVKRXLQBJKY-OAHLLOKOSA-N 1 2 313.419 0.799 50 0 DCAALO CS(=O)(=O)c1ccc(C[N@H+]2CCC[C@](O)(CO)CC2)cc1 ZINC000072148194 191054485 /nfs/dbraw/zinc/05/44/85/191054485.db2.gz XJTJVKRXLQBJKY-OAHLLOKOSA-N 1 2 313.419 0.799 50 0 DCAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCO)cc1 ZINC000072170222 191067575 /nfs/dbraw/zinc/06/75/75/191067575.db2.gz JZHYEDIIWOHBRD-OAHLLOKOSA-N 1 2 319.405 0.136 50 0 DCAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCO)cc1 ZINC000072170222 191067577 /nfs/dbraw/zinc/06/75/77/191067577.db2.gz JZHYEDIIWOHBRD-OAHLLOKOSA-N 1 2 319.405 0.136 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](Cc1nc(-c3ccco3)no1)CC2 ZINC000072302377 191114988 /nfs/dbraw/zinc/11/49/88/191114988.db2.gz AWLBWHNFGFVBEH-UHFFFAOYSA-N 1 2 313.317 0.982 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](Cc1nc(-c3ccco3)no1)CC2 ZINC000072302377 191114991 /nfs/dbraw/zinc/11/49/91/191114991.db2.gz AWLBWHNFGFVBEH-UHFFFAOYSA-N 1 2 313.317 0.982 50 0 DCAALO Cn1ccnc1CN1CC[N@H+](CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072474356 191178122 /nfs/dbraw/zinc/17/81/22/191178122.db2.gz SMVAICWKGHWGPA-KGLIPLIRSA-N 1 2 324.450 0.113 50 0 DCAALO Cn1ccnc1CN1CC[N@@H+](CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072474356 191178124 /nfs/dbraw/zinc/17/81/24/191178124.db2.gz SMVAICWKGHWGPA-KGLIPLIRSA-N 1 2 324.450 0.113 50 0 DCAALO Cc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3[NH+]=C(CCCO)NN32)o1 ZINC000004294243 181093861 /nfs/dbraw/zinc/09/38/61/181093861.db2.gz JMMYOHRSNKPUDV-CYBMUJFWSA-N 1 2 317.349 0.749 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1CCC(=O)Nc1ccccc1F ZINC000180273795 199139491 /nfs/dbraw/zinc/13/94/91/199139491.db2.gz BUGOMMDERMBRIX-ZWNOBZJWSA-N 1 2 310.325 0.763 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)C[N@H+]1CCC(=O)Nc1ccccc1F ZINC000180273795 199139493 /nfs/dbraw/zinc/13/94/93/199139493.db2.gz BUGOMMDERMBRIX-ZWNOBZJWSA-N 1 2 310.325 0.763 50 0 DCAALO COCCN(Cc1c[nH+]c2ccccn12)[C@H]1CCS(=O)(=O)C1 ZINC000158451630 291231596 /nfs/dbraw/zinc/23/15/96/291231596.db2.gz ZPUNQBOWVLSOOT-ZDUSSCGKSA-N 1 2 323.418 0.970 50 0 DCAALO C[C@H]1c2ccsc2CC[N@H+]1CCS(=O)(=O)CCC(N)=O ZINC000016420631 291326560 /nfs/dbraw/zinc/32/65/60/291326560.db2.gz PVJNSVZPQGBSMO-JTQLQIEISA-N 1 2 316.448 0.957 50 0 DCAALO C[C@H]1c2ccsc2CC[N@@H+]1CCS(=O)(=O)CCC(N)=O ZINC000016420631 291326563 /nfs/dbraw/zinc/32/65/63/291326563.db2.gz PVJNSVZPQGBSMO-JTQLQIEISA-N 1 2 316.448 0.957 50 0 DCAALO CCC[C@H]1C[N@H+](Cc2nc(C)c(C)n2C)C[C@@H]1NC(=O)CO ZINC000091380829 193049599 /nfs/dbraw/zinc/04/95/99/193049599.db2.gz JIWBLRWHHVSOCU-KBPBESRZSA-N 1 2 308.426 0.746 50 0 DCAALO CCC[C@H]1C[N@@H+](Cc2nc(C)c(C)n2C)C[C@@H]1NC(=O)CO ZINC000091380829 193049603 /nfs/dbraw/zinc/04/96/03/193049603.db2.gz JIWBLRWHHVSOCU-KBPBESRZSA-N 1 2 308.426 0.746 50 0 DCAALO CCC[C@H]1CN(Cc2[nH+]c(C)c(C)n2C)C[C@@H]1NC(=O)CO ZINC000091380829 193049605 /nfs/dbraw/zinc/04/96/05/193049605.db2.gz JIWBLRWHHVSOCU-KBPBESRZSA-N 1 2 308.426 0.746 50 0 DCAALO CC[NH+]1CCN(S(=O)(=O)c2csc(C(=O)NC)c2)CC1 ZINC000016649911 182056104 /nfs/dbraw/zinc/05/61/04/182056104.db2.gz BVYMHWMRSDZZFG-UHFFFAOYSA-N 1 2 317.436 0.434 50 0 DCAALO CNS(=O)(=O)c1cccc(C(=O)NCCn2cc[nH+]c2)c1 ZINC000042720910 183301690 /nfs/dbraw/zinc/30/16/90/183301690.db2.gz MKGNPTJPAKZMFV-UHFFFAOYSA-N 1 2 308.363 0.221 50 0 DCAALO C[C@H]1Cc2ccccc2N1C(=O)C[NH2+][C@H]1C=CS(=O)(=O)C1 ZINC000058163975 184083434 /nfs/dbraw/zinc/08/34/34/184083434.db2.gz SZUWOVFFWVTLJS-AAEUAGOBSA-N 1 2 306.387 0.865 50 0 DCAALO C[C@@H]1C[NH+](CCNC(=O)NCc2nnc3n2CCC3)C[C@@H](C)O1 ZINC000065440787 184345232 /nfs/dbraw/zinc/34/52/32/184345232.db2.gz YOZDIRKLROSUCH-VXGBXAGGSA-N 1 2 322.413 0.133 50 0 DCAALO O=C(Cn1nnc(-c2ccco2)n1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065516226 184357922 /nfs/dbraw/zinc/35/79/22/184357922.db2.gz RILYZPUHWBQCLQ-SNVBAGLBSA-N 1 2 313.321 0.261 50 0 DCAALO COC(=O)C[N@@H+]1CCC[C@H](CNC(=O)c2nc(C)oc2C)C1 ZINC000408521232 533509308 /nfs/dbraw/zinc/50/93/08/533509308.db2.gz MSTDHVFMDQBFPL-GFCCVEGCSA-N 1 2 309.366 0.906 50 0 DCAALO COC(=O)C[N@H+]1CCC[C@H](CNC(=O)c2nc(C)oc2C)C1 ZINC000408521232 533509311 /nfs/dbraw/zinc/50/93/11/533509311.db2.gz MSTDHVFMDQBFPL-GFCCVEGCSA-N 1 2 309.366 0.906 50 0 DCAALO Cc1cccc(OC[C@H](O)C[N@@H+](C)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000008326795 395684408 /nfs/dbraw/zinc/68/44/08/395684408.db2.gz ACTKNOLLKBLYSD-ZIAGYGMSSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1cccc(OC[C@H](O)C[N@H+](C)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000008326795 395684409 /nfs/dbraw/zinc/68/44/09/395684409.db2.gz ACTKNOLLKBLYSD-ZIAGYGMSSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1cnccc1CNC(=O)Cn1nnnc1C[N@@H+](C)C(C)C ZINC000012320183 395687441 /nfs/dbraw/zinc/68/74/41/395687441.db2.gz XLKWZDJPVMMLDA-UHFFFAOYSA-N 1 2 317.397 0.533 50 0 DCAALO Cc1cnccc1CNC(=O)Cn1nnnc1C[N@H+](C)C(C)C ZINC000012320183 395687442 /nfs/dbraw/zinc/68/74/42/395687442.db2.gz XLKWZDJPVMMLDA-UHFFFAOYSA-N 1 2 317.397 0.533 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)C1=COCCO1 ZINC000031327306 395706324 /nfs/dbraw/zinc/70/63/24/395706324.db2.gz DXWCWCZYOBTIKX-UHFFFAOYSA-N 1 2 305.334 0.423 50 0 DCAALO CCC[NH+]1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1 ZINC000035186398 395719402 /nfs/dbraw/zinc/71/94/02/395719402.db2.gz FERDMQRJDRJIQK-UHFFFAOYSA-N 1 2 306.819 0.790 50 0 DCAALO COCC(=O)NCCn1ncc2c1nc[nH+]c2N1CCCCC1 ZINC000035590432 395720829 /nfs/dbraw/zinc/72/08/29/395720829.db2.gz IUTDDYUIILHBIU-UHFFFAOYSA-N 1 2 318.381 0.579 50 0 DCAALO O=c1c2ccc(F)cc2ncn1C[C@@H](O)C[NH+]1CCOCC1 ZINC000028690004 395696171 /nfs/dbraw/zinc/69/61/71/395696171.db2.gz XDTQAWBMDAYGIA-LBPRGKRZSA-N 1 2 307.325 0.229 50 0 DCAALO C[C@H](CCc1cccn1C)NC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000096440122 395753161 /nfs/dbraw/zinc/75/31/61/395753161.db2.gz WYNPVGHFEOUGQP-ZBFHGGJFSA-N 1 2 321.469 0.891 50 0 DCAALO C[C@H](CCc1cccn1C)NC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000096440122 395753163 /nfs/dbraw/zinc/75/31/63/395753163.db2.gz WYNPVGHFEOUGQP-ZBFHGGJFSA-N 1 2 321.469 0.891 50 0 DCAALO C[C@@H](CNc1[nH+]cnc2c1cnn2CCO)Cn1cccn1 ZINC000097199923 395755665 /nfs/dbraw/zinc/75/56/65/395755665.db2.gz WBGVLSATMLTFHE-NSHDSACASA-N 1 2 301.354 0.763 50 0 DCAALO O=C(C1CCOCC1)N1CC[N@H+](Cc2ccco2)C[C@@H](O)C1 ZINC000097272339 395756475 /nfs/dbraw/zinc/75/64/75/395756475.db2.gz INAVWFAIXXIGFU-CQSZACIVSA-N 1 2 308.378 0.711 50 0 DCAALO O=C(C1CCOCC1)N1CC[N@@H+](Cc2ccco2)C[C@@H](O)C1 ZINC000097272339 395756477 /nfs/dbraw/zinc/75/64/77/395756477.db2.gz INAVWFAIXXIGFU-CQSZACIVSA-N 1 2 308.378 0.711 50 0 DCAALO CC(=O)Nc1nc(C(=O)N[C@H](C)C[NH+]2CCOCC2)cs1 ZINC000046890123 395782286 /nfs/dbraw/zinc/78/22/86/395782286.db2.gz PAEYYZQNIVLYAT-SECBINFHSA-N 1 2 312.395 0.552 50 0 DCAALO C[C@@H](CNC(=O)NCc1cccnc1N(C)C)[NH+]1CCOCC1 ZINC000048251504 395811353 /nfs/dbraw/zinc/81/13/53/395811353.db2.gz CFVSTVOZSZIOLP-ZDUSSCGKSA-N 1 2 321.425 0.668 50 0 DCAALO C[N@H+](CC(=O)NCCc1csc(N)n1)Cc1cccnc1 ZINC000219809417 395846115 /nfs/dbraw/zinc/84/61/15/395846115.db2.gz GALZZHPQXZBDQX-UHFFFAOYSA-N 1 2 305.407 0.911 50 0 DCAALO C[N@@H+](CC(=O)NCCc1csc(N)n1)Cc1cccnc1 ZINC000219809417 395846117 /nfs/dbraw/zinc/84/61/17/395846117.db2.gz GALZZHPQXZBDQX-UHFFFAOYSA-N 1 2 305.407 0.911 50 0 DCAALO COC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)c(C)c1 ZINC000051133779 395846209 /nfs/dbraw/zinc/84/62/09/395846209.db2.gz VTXBIFFRBBNXCE-UHFFFAOYSA-N 1 2 312.391 0.718 50 0 DCAALO CCCn1cc(C[N@@H+]2CCn3nc([C@H](O)CO)cc3C2)c(C)n1 ZINC000219881102 395846972 /nfs/dbraw/zinc/84/69/72/395846972.db2.gz ZQLQKJZYZYNWEO-MRXNPFEDSA-N 1 2 319.409 0.840 50 0 DCAALO CCCn1cc(C[N@H+]2CCn3nc([C@H](O)CO)cc3C2)c(C)n1 ZINC000219881102 395846974 /nfs/dbraw/zinc/84/69/74/395846974.db2.gz ZQLQKJZYZYNWEO-MRXNPFEDSA-N 1 2 319.409 0.840 50 0 DCAALO Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)NCc2ccc[nH+]c2N)n1 ZINC000220511367 395848998 /nfs/dbraw/zinc/84/89/98/395848998.db2.gz AHIOVCPLXXPADT-VIFPVBQESA-N 1 2 319.390 0.853 50 0 DCAALO COc1ccc(OC)c([C@@H](C)NC(=O)C[N@H+](C)CC(N)=O)c1 ZINC000047628743 395797706 /nfs/dbraw/zinc/79/77/06/395797706.db2.gz XXTVPDCCGDUCNQ-SNVBAGLBSA-N 1 2 309.366 0.298 50 0 DCAALO COc1ccc(OC)c([C@@H](C)NC(=O)C[N@@H+](C)CC(N)=O)c1 ZINC000047628743 395797708 /nfs/dbraw/zinc/79/77/08/395797708.db2.gz XXTVPDCCGDUCNQ-SNVBAGLBSA-N 1 2 309.366 0.298 50 0 DCAALO CN(C)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000047652361 395799412 /nfs/dbraw/zinc/79/94/12/395799412.db2.gz OZCMAAAJQCPAPP-UHFFFAOYSA-N 1 2 311.407 0.325 50 0 DCAALO COCC[C@@H]1C[N@H+](Cc2cc(=O)n3cccc(O)c3n2)CCO1 ZINC000244852627 395925354 /nfs/dbraw/zinc/92/53/54/395925354.db2.gz UVXVTRSCXJUEMZ-CYBMUJFWSA-N 1 2 319.361 0.637 50 0 DCAALO COCC[C@@H]1C[N@@H+](Cc2cc(=O)n3cccc(O)c3n2)CCO1 ZINC000244852627 395925358 /nfs/dbraw/zinc/92/53/58/395925358.db2.gz UVXVTRSCXJUEMZ-CYBMUJFWSA-N 1 2 319.361 0.637 50 0 DCAALO CC(C)CC(=O)NCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212674 395991609 /nfs/dbraw/zinc/99/16/09/395991609.db2.gz MISFVAFPUBOPGT-UHFFFAOYSA-N 1 2 304.394 0.893 50 0 DCAALO CN(CCc1ccccn1)c1[nH+]cccc1CNC(=O)CO ZINC000067804582 396034324 /nfs/dbraw/zinc/03/43/24/396034324.db2.gz FWXHSBMXUWKXRC-UHFFFAOYSA-N 1 2 300.362 0.764 50 0 DCAALO Cc1ccccc1OCCC[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000069849030 396092288 /nfs/dbraw/zinc/09/22/88/396092288.db2.gz NZFBCUFWPBZJQI-UHFFFAOYSA-N 1 2 313.423 0.585 50 0 DCAALO O=C(c1ccn[nH]1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000070016045 396098172 /nfs/dbraw/zinc/09/81/72/396098172.db2.gz IEKLJGNTRBWOOL-OAHLLOKOSA-N 1 2 300.362 0.901 50 0 DCAALO O=C(c1cc[nH]n1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000070016045 396098174 /nfs/dbraw/zinc/09/81/74/396098174.db2.gz IEKLJGNTRBWOOL-OAHLLOKOSA-N 1 2 300.362 0.901 50 0 DCAALO CC[C@H](C(N)=O)[NH+]1CCN(CC(=O)N2CCCC[C@H]2C)CC1 ZINC000069349714 396075689 /nfs/dbraw/zinc/07/56/89/396075689.db2.gz PCQVQHSQEYCIGO-ZIAGYGMSSA-N 1 2 310.442 0.269 50 0 DCAALO CC[C@H](C(N)=O)N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC000069349714 396075692 /nfs/dbraw/zinc/07/56/92/396075692.db2.gz PCQVQHSQEYCIGO-ZIAGYGMSSA-N 1 2 310.442 0.269 50 0 DCAALO C[C@@H]1CN(c2cc(N3CCC[C@@H]3C(N)=O)nc[nH+]2)C[C@@H](C)O1 ZINC000069632102 396085596 /nfs/dbraw/zinc/08/55/96/396085596.db2.gz NZGBWCATMWNPEU-IJLUTSLNSA-N 1 2 305.382 0.544 50 0 DCAALO C[C@@H]1CN(c2cc(N3CCC[C@@H]3C(N)=O)[nH+]cn2)C[C@@H](C)O1 ZINC000069632102 396085598 /nfs/dbraw/zinc/08/55/98/396085598.db2.gz NZGBWCATMWNPEU-IJLUTSLNSA-N 1 2 305.382 0.544 50 0 DCAALO O=C1[C@@H]([NH2+]Cc2nnc3n2CCCC3)CCN1CC(F)(F)F ZINC000076046766 396192711 /nfs/dbraw/zinc/19/27/11/396192711.db2.gz INEHEDYQRWHRTA-VIFPVBQESA-N 1 2 317.315 0.867 50 0 DCAALO C[C@H](C(=O)NCc1ccco1)[N@@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000078931558 396258692 /nfs/dbraw/zinc/25/86/92/396258692.db2.gz WSFWCKVCVUXVBR-LLVKDONJSA-N 1 2 316.361 0.436 50 0 DCAALO C[C@H](C(=O)NCc1ccco1)[N@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000078931558 396258695 /nfs/dbraw/zinc/25/86/95/396258695.db2.gz WSFWCKVCVUXVBR-LLVKDONJSA-N 1 2 316.361 0.436 50 0 DCAALO NS(=O)(=O)CCCC(=O)N1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000077394011 396221546 /nfs/dbraw/zinc/22/15/46/396221546.db2.gz BBJDXMYGHGQNTR-LBPRGKRZSA-N 1 2 314.411 0.190 50 0 DCAALO CN(CC[NH+]1CCOCC1)C(=O)COC[C@@H]1CCCCO1 ZINC000584888069 396633541 /nfs/dbraw/zinc/63/35/41/396633541.db2.gz PDSURAFIDMLUIO-AWEZNQCLSA-N 1 2 300.399 0.363 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2cc(Cl)cc(F)c2N)C[C@H]1CO ZINC000585134338 396640627 /nfs/dbraw/zinc/64/06/27/396640627.db2.gz OCXYIQSHOUSSJV-VIFPVBQESA-N 1 2 301.749 0.810 50 0 DCAALO C[N@H+]1CCN(C(=O)c2cc(Cl)cc(F)c2N)C[C@H]1CO ZINC000585134338 396640628 /nfs/dbraw/zinc/64/06/28/396640628.db2.gz OCXYIQSHOUSSJV-VIFPVBQESA-N 1 2 301.749 0.810 50 0 DCAALO O=C(N[C@H]1CCc2[nH+]c[nH]c2C1)[C@H]1COCCN1CC(F)F ZINC000332853348 159215077 /nfs/dbraw/zinc/21/50/77/159215077.db2.gz VPAWGERQCVVEMY-JOYOIKCWSA-N 1 2 314.336 0.349 50 0 DCAALO O=C(N[C@H]1CCc2[nH]c[nH+]c2C1)[C@H]1COCCN1CC(F)F ZINC000332853348 159215078 /nfs/dbraw/zinc/21/50/78/159215078.db2.gz VPAWGERQCVVEMY-JOYOIKCWSA-N 1 2 314.336 0.349 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O ZINC000042535749 415213013 /nfs/dbraw/zinc/21/30/13/415213013.db2.gz JESBOMOVLKLFAM-NEPJUHHUSA-N 1 2 314.411 0.202 50 0 DCAALO C[C@H]1C[NH+](CCNC(=O)NCCCn2cccn2)C[C@H](C)O1 ZINC000044953777 415240590 /nfs/dbraw/zinc/24/05/90/415240590.db2.gz QXFFAOMCXKEKEF-KBPBESRZSA-N 1 2 309.414 0.682 50 0 DCAALO C[C@@H](C(=O)NCc1ccc(Cn2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000044955429 415240689 /nfs/dbraw/zinc/24/06/89/415240689.db2.gz WUCDGBJYCDGBIY-LBPRGKRZSA-N 1 2 321.402 0.981 50 0 DCAALO C[C@H](CNC(=O)c1ccccc1OCC(N)=O)[NH+]1CCOCC1 ZINC000046268753 415258536 /nfs/dbraw/zinc/25/85/36/415258536.db2.gz KUZZNAKDWUAQCG-GFCCVEGCSA-N 1 2 321.377 0.001 50 0 DCAALO O=C(/C=C\c1ccco1)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1 ZINC000096292593 415576993 /nfs/dbraw/zinc/57/69/93/415576993.db2.gz LVIZBKQVMYUBEC-QJTIAFMVSA-N 1 2 324.402 0.670 50 0 DCAALO C[N@@H+]1CCN2CC[NH+](Cc3ccc(OCC(=O)[O-])cc3)C[C@@H]2C1 ZINC000097360132 415585940 /nfs/dbraw/zinc/58/59/40/415585940.db2.gz BHTXRWJKDPQNNE-HNNXBMFYSA-N 1 2 319.405 0.582 50 0 DCAALO C[N@H+]1CCN2CC[NH+](Cc3ccc(OCC(=O)[O-])cc3)C[C@@H]2C1 ZINC000097360132 415585948 /nfs/dbraw/zinc/58/59/48/415585948.db2.gz BHTXRWJKDPQNNE-HNNXBMFYSA-N 1 2 319.405 0.582 50 0 DCAALO C[NH+]1CCN2CC[N@H+](Cc3ccc(OCC(=O)[O-])cc3)C[C@@H]2C1 ZINC000097360132 415585956 /nfs/dbraw/zinc/58/59/56/415585956.db2.gz BHTXRWJKDPQNNE-HNNXBMFYSA-N 1 2 319.405 0.582 50 0 DCAALO C[NH+]1CCN2CC[N@@H+](Cc3ccc(OCC(=O)[O-])cc3)C[C@@H]2C1 ZINC000097360132 415585959 /nfs/dbraw/zinc/58/59/59/415585959.db2.gz BHTXRWJKDPQNNE-HNNXBMFYSA-N 1 2 319.405 0.582 50 0 DCAALO CCOCC(=O)N1CCC(C(=O)N(C)Cc2[nH]cc[nH+]2)CC1 ZINC000299777326 416067210 /nfs/dbraw/zinc/06/72/10/416067210.db2.gz JSBMOZUPJVKXAU-UHFFFAOYSA-N 1 2 308.382 0.643 50 0 DCAALO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1Cc1cccc(-n2cccn2)c1 ZINC000195578125 416326755 /nfs/dbraw/zinc/32/67/55/416326755.db2.gz DDGYNJBPQVVMSH-LSDHHAIUSA-N 1 2 301.346 0.981 50 0 DCAALO COC(=O)[C@H]1C[C@H](O)C[N@H+]1Cc1cccc(-n2cccn2)c1 ZINC000195578125 416326756 /nfs/dbraw/zinc/32/67/56/416326756.db2.gz DDGYNJBPQVVMSH-LSDHHAIUSA-N 1 2 301.346 0.981 50 0 DCAALO CC(C)n1cnnc1C[N@H+](C)CCCS(=O)(=O)N(C)C ZINC000244691857 416330624 /nfs/dbraw/zinc/33/06/24/416330624.db2.gz JKFGLWFXAOLBOB-UHFFFAOYSA-N 1 2 303.432 0.572 50 0 DCAALO CC(C)n1cnnc1C[N@@H+](C)CCCS(=O)(=O)N(C)C ZINC000244691857 416330625 /nfs/dbraw/zinc/33/06/25/416330625.db2.gz JKFGLWFXAOLBOB-UHFFFAOYSA-N 1 2 303.432 0.572 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)c2cc(F)cc(Cl)c2)[C@H](CO)C1 ZINC000585115363 416517935 /nfs/dbraw/zinc/51/79/35/416517935.db2.gz XRRVPAWYAPNLFR-NSHDSACASA-N 1 2 322.789 0.776 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)c2cc(F)cc(Cl)c2)[C@H](CO)C1 ZINC000585115363 416517942 /nfs/dbraw/zinc/51/79/42/416517942.db2.gz XRRVPAWYAPNLFR-NSHDSACASA-N 1 2 322.789 0.776 50 0 DCAALO COCCc1nc(CNc2cc([C@@H]3CCOC3)[nH+]c(C)n2)no1 ZINC000426386991 416763249 /nfs/dbraw/zinc/76/32/49/416763249.db2.gz XPIPXNAOBYFZRL-LLVKDONJSA-N 1 2 319.365 1.473 50 0 DCAALO O=C(Nc1ccon1)C1CN(c2cc(-n3cc[nH+]c3)ncn2)C1 ZINC000575607378 417538651 /nfs/dbraw/zinc/53/86/51/417538651.db2.gz BZHOZQXTUNLUST-UHFFFAOYSA-N 1 2 311.305 0.725 50 0 DCAALO Cc1cc(C(=O)NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)no1 ZINC000044916315 301133215 /nfs/dbraw/zinc/13/32/15/301133215.db2.gz HGQQYMZWOJBROP-OCCSQVGLSA-N 1 2 309.366 0.450 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1ccccc1-c1nc[nH]n1 ZINC000534589586 334293846 /nfs/dbraw/zinc/29/38/46/334293846.db2.gz QQSCIJJMEOXEBS-LBPRGKRZSA-N 1 2 315.377 0.922 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1ccccc1-c1nnc[nH]1 ZINC000534589586 334293848 /nfs/dbraw/zinc/29/38/48/334293848.db2.gz QQSCIJJMEOXEBS-LBPRGKRZSA-N 1 2 315.377 0.922 50 0 DCAALO Cc1cccc2[nH]c(CNS(=O)(=O)N3CC[NH+](C)CC3)nc21 ZINC000534649345 334317089 /nfs/dbraw/zinc/31/70/89/334317089.db2.gz IUFLBOPNWHHVPG-UHFFFAOYSA-N 1 2 323.422 0.453 50 0 DCAALO Cc1cccc2nc(CNS(=O)(=O)N3CC[NH+](C)CC3)[nH]c21 ZINC000534649345 334317090 /nfs/dbraw/zinc/31/70/90/334317090.db2.gz IUFLBOPNWHHVPG-UHFFFAOYSA-N 1 2 323.422 0.453 50 0 DCAALO Cn1ncnc1CCNC(=O)[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000087448821 545708667 /nfs/dbraw/zinc/70/86/67/545708667.db2.gz NHDGVCZTRSUOIT-ZDUSSCGKSA-N 1 2 314.393 0.785 50 0 DCAALO CCc1nsc(N[C@H]2CCc3c([nH+]c(C)n3CCO)C2)n1 ZINC000585092070 546303479 /nfs/dbraw/zinc/30/34/79/546303479.db2.gz DCFMTVHKVYJGFB-JTQLQIEISA-N 1 2 307.423 0.989 50 0 DCAALO NC(=O)[C@@H]1CCCN(C(=O)C[N@H+](Cc2ccccn2)C2CC2)C1 ZINC000181367192 659175629 /nfs/dbraw/zinc/17/56/29/659175629.db2.gz NOWOCWYVCGRWBS-CYBMUJFWSA-N 1 2 316.405 0.770 50 0 DCAALO NC(=O)[C@@H]1CCCN(C(=O)C[N@@H+](Cc2ccccn2)C2CC2)C1 ZINC000181367192 659175633 /nfs/dbraw/zinc/17/56/33/659175633.db2.gz NOWOCWYVCGRWBS-CYBMUJFWSA-N 1 2 316.405 0.770 50 0 DCAALO Cc1nnc(C[NH+]2CCC(c3nnc(CO)n3C)CC2)s1 ZINC000299792674 659647578 /nfs/dbraw/zinc/64/75/78/659647578.db2.gz FZLUKHINNKIOEP-UHFFFAOYSA-N 1 2 308.411 0.847 50 0 DCAALO C[N@@H+]1C[C@H]2COC[C@@H]1CN(Cc1ccc(S(C)(=O)=O)cc1)C2 ZINC001772702508 1157841604 /nfs/dbraw/zinc/84/16/04/1157841604.db2.gz SSRFZIJUCMPNOY-CABCVRRESA-N 1 2 324.446 0.853 50 0 DCAALO C[N@H+]1C[C@H]2COC[C@@H]1CN(Cc1ccc(S(C)(=O)=O)cc1)C2 ZINC001772702508 1157841608 /nfs/dbraw/zinc/84/16/08/1157841608.db2.gz SSRFZIJUCMPNOY-CABCVRRESA-N 1 2 324.446 0.853 50 0 DCAALO COCCc1noc(C[N@@H+]2C[C@H](O)[C@H](Cc3cc(C)n[nH]3)C2)n1 ZINC001704298653 1179964493 /nfs/dbraw/zinc/96/44/93/1179964493.db2.gz KKINVJAJMMGBEI-YPMHNXCESA-N 1 2 321.381 0.325 50 0 DCAALO COCCc1noc(C[N@H+]2C[C@H](O)[C@H](Cc3cc(C)n[nH]3)C2)n1 ZINC001704298653 1179964497 /nfs/dbraw/zinc/96/44/97/1179964497.db2.gz KKINVJAJMMGBEI-YPMHNXCESA-N 1 2 321.381 0.325 50 0 DCAALO COCCc1noc(C[N@@H+]2C[C@H](O)[C@H](Cc3cc(C)[nH]n3)C2)n1 ZINC001704298653 1179964502 /nfs/dbraw/zinc/96/45/02/1179964502.db2.gz KKINVJAJMMGBEI-YPMHNXCESA-N 1 2 321.381 0.325 50 0 DCAALO COCCc1noc(C[N@H+]2C[C@H](O)[C@H](Cc3cc(C)[nH]n3)C2)n1 ZINC001704298653 1179964509 /nfs/dbraw/zinc/96/45/09/1179964509.db2.gz KKINVJAJMMGBEI-YPMHNXCESA-N 1 2 321.381 0.325 50 0 DCAALO CS(=O)(=O)CC[N@@H+]1CCC[C@]2(CCc3cnc(N)nc32)C1 ZINC001704302263 1179966485 /nfs/dbraw/zinc/96/64/85/1179966485.db2.gz GLOAJKYMBPILDG-AWEZNQCLSA-N 1 2 310.423 0.383 50 0 DCAALO CS(=O)(=O)CC[N@H+]1CCC[C@]2(CCc3cnc(N)nc32)C1 ZINC001704302263 1179966491 /nfs/dbraw/zinc/96/64/91/1179966491.db2.gz GLOAJKYMBPILDG-AWEZNQCLSA-N 1 2 310.423 0.383 50 0 DCAALO Cc1[nH]c(CN(CCO)C(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)c[nH+]1 ZINC001704329224 1179975517 /nfs/dbraw/zinc/97/55/17/1179975517.db2.gz ORHXDWYYFUYQAH-LBPRGKRZSA-N 1 2 322.409 0.686 50 0 DCAALO Cc1[nH]cc(CN(CCO)C(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)[nH+]1 ZINC001704329224 1179975521 /nfs/dbraw/zinc/97/55/21/1179975521.db2.gz ORHXDWYYFUYQAH-LBPRGKRZSA-N 1 2 322.409 0.686 50 0 DCAALO C[N@@H+]1CCC[C@H](NS(=O)(=O)c2cc(C(N)=O)cs2)C1 ZINC000823770588 758267391 /nfs/dbraw/zinc/26/73/91/758267391.db2.gz DRGFWVQSTLKGHN-VIFPVBQESA-N 1 2 303.409 0.220 50 0 DCAALO C[N@H+]1CCC[C@H](NS(=O)(=O)c2cc(C(N)=O)cs2)C1 ZINC000823770588 758267398 /nfs/dbraw/zinc/26/73/98/758267398.db2.gz DRGFWVQSTLKGHN-VIFPVBQESA-N 1 2 303.409 0.220 50 0 DCAALO CCCCNC(=O)[C@H](C)[NH+]1CCN(c2ccc(=O)[nH]n2)CC1 ZINC000095395090 185352466 /nfs/dbraw/zinc/35/24/66/185352466.db2.gz MLIXPWRFERGRLZ-LBPRGKRZSA-N 1 2 307.398 0.609 50 0 DCAALO CC(C)n1nnnc1C[NH+]1CCC([C@@H](O)c2nccn2C)CC1 ZINC000095442025 185366519 /nfs/dbraw/zinc/36/65/19/185366519.db2.gz CHPHDKXTXBFEAB-CQSZACIVSA-N 1 2 319.413 0.933 50 0 DCAALO CCCn1nc(C(=O)N[C@H]2CCc3[nH+]ccn3C2)ccc1=O ZINC000097197595 185419599 /nfs/dbraw/zinc/41/95/99/185419599.db2.gz KAUIICNQQHIWEY-NSHDSACASA-N 1 2 301.350 0.595 50 0 DCAALO O=C([C@@H](c1ccccc1)n1cnnn1)N1CCCn2c[nH+]cc2C1 ZINC000072148318 191055141 /nfs/dbraw/zinc/05/51/41/191055141.db2.gz VUDYSQLDBWUCSB-OAHLLOKOSA-N 1 2 323.360 0.892 50 0 DCAALO Cn1ccnc1[C@H](NC(=O)c1cn2c(n1)C[NH2+]CC2)C1CC1 ZINC000072162668 191063980 /nfs/dbraw/zinc/06/39/80/191063980.db2.gz CSXCVYKOYHGHSF-CYBMUJFWSA-N 1 2 300.366 0.601 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](Cc1nnnn1-c1ccccc1)CC2 ZINC000072302456 191115393 /nfs/dbraw/zinc/11/53/93/191115393.db2.gz ONJZFEBTPZVBCX-UHFFFAOYSA-N 1 2 323.360 0.314 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](Cc1nnnn1-c1ccccc1)CC2 ZINC000072302456 191115396 /nfs/dbraw/zinc/11/53/96/191115396.db2.gz ONJZFEBTPZVBCX-UHFFFAOYSA-N 1 2 323.360 0.314 50 0 DCAALO Cc1cc(NC(=O)[C@H](C)[N@@H+]2CCc3nn(C)c(=O)cc3C2)on1 ZINC000072302324 191115510 /nfs/dbraw/zinc/11/55/10/191115510.db2.gz ZHRQLSSDFFPMPF-JTQLQIEISA-N 1 2 317.349 0.462 50 0 DCAALO Cc1cc(NC(=O)[C@H](C)[N@H+]2CCc3nn(C)c(=O)cc3C2)on1 ZINC000072302324 191115514 /nfs/dbraw/zinc/11/55/14/191115514.db2.gz ZHRQLSSDFFPMPF-JTQLQIEISA-N 1 2 317.349 0.462 50 0 DCAALO CNC(=O)c1ccc(C(=O)N[C@H](C)[C@@H](C)[NH+]2CCOCC2)cn1 ZINC000264244653 186324869 /nfs/dbraw/zinc/32/48/69/186324869.db2.gz KDUKZJYLHLBEHL-VXGBXAGGSA-N 1 2 320.393 0.280 50 0 DCAALO NC(=O)C[N@@H+]1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000072436692 191166356 /nfs/dbraw/zinc/16/63/56/191166356.db2.gz SBYUSQOQFDAZQD-LBPRGKRZSA-N 1 2 313.348 0.319 50 0 DCAALO NC(=O)C[N@H+]1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000072436692 191166359 /nfs/dbraw/zinc/16/63/59/191166359.db2.gz SBYUSQOQFDAZQD-LBPRGKRZSA-N 1 2 313.348 0.319 50 0 DCAALO CCn1c(C[NH+]2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004929969 181174578 /nfs/dbraw/zinc/17/45/78/181174578.db2.gz QSUBBTUZBSHJEF-UHFFFAOYSA-N 1 2 319.409 0.686 50 0 DCAALO CCCN(Cc1[nH+]ccn1C)C(=O)C[C@@H]1C(=O)N(C)C(=O)N1C ZINC000091664660 193086496 /nfs/dbraw/zinc/08/64/96/193086496.db2.gz GLYALWMWRQGHQZ-LLVKDONJSA-N 1 2 321.381 0.441 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCN(c2ccccc2)C1=O ZINC000021642497 182281991 /nfs/dbraw/zinc/28/19/91/182281991.db2.gz YUDBXMDZSRTHCG-HNNXBMFYSA-N 1 2 317.389 0.488 50 0 DCAALO CC(=O)N[C@@H]1CCC[N@@H+]([C@H](C)C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000106108217 194185052 /nfs/dbraw/zinc/18/50/52/194185052.db2.gz LKTGNCZAZKXPQM-TZMCWYRMSA-N 1 2 321.425 0.964 50 0 DCAALO CC(=O)N[C@@H]1CCC[N@H+]([C@H](C)C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000106108217 194185055 /nfs/dbraw/zinc/18/50/55/194185055.db2.gz LKTGNCZAZKXPQM-TZMCWYRMSA-N 1 2 321.425 0.964 50 0 DCAALO Cc1ccc2nc(NCC[NH+]3CCOCC3)n(C)c(=O)c2c1 ZINC000058202259 184087665 /nfs/dbraw/zinc/08/76/65/184087665.db2.gz NGUPURHYVCWMAB-UHFFFAOYSA-N 1 2 302.378 0.986 50 0 DCAALO NC(=O)NC(=O)C[N@@H+]1CCCN(Cc2ccccc2F)CC1 ZINC000058229761 184091148 /nfs/dbraw/zinc/09/11/48/184091148.db2.gz YFDCXDZHHJVQJL-UHFFFAOYSA-N 1 2 308.357 0.528 50 0 DCAALO NC(=O)NC(=O)C[N@H+]1CCCN(Cc2ccccc2F)CC1 ZINC000058229761 184091149 /nfs/dbraw/zinc/09/11/49/184091149.db2.gz YFDCXDZHHJVQJL-UHFFFAOYSA-N 1 2 308.357 0.528 50 0 DCAALO COc1cc2nc(C[N@H+](CCO)C3CC3)[nH]c(=O)c2cc1OC ZINC000058154703 184081571 /nfs/dbraw/zinc/08/15/71/184081571.db2.gz JHFLOUGJNXZJSJ-UHFFFAOYSA-N 1 2 319.361 0.897 50 0 DCAALO COc1cc2nc(C[N@@H+](CCO)C3CC3)[nH]c(=O)c2cc1OC ZINC000058154703 184081573 /nfs/dbraw/zinc/08/15/73/184081573.db2.gz JHFLOUGJNXZJSJ-UHFFFAOYSA-N 1 2 319.361 0.897 50 0 DCAALO CCc1noc([C@H](C)N2CC[NH+](CCN3CCNC3=O)CC2)n1 ZINC000058415467 184115210 /nfs/dbraw/zinc/11/52/10/184115210.db2.gz QBBUNXFDGCPAAS-LBPRGKRZSA-N 1 2 322.413 0.336 50 0 DCAALO COC[C@@H](O)CN(C)C(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000065427620 184343584 /nfs/dbraw/zinc/34/35/84/184343584.db2.gz IIDFBRSLISQVIT-AWEZNQCLSA-N 1 2 322.409 0.831 50 0 DCAALO Cc1cccc(C(C)C)c1NC(=O)C[NH2+][C@H](C(N)=O)[C@@H](C)O ZINC000065525815 184359339 /nfs/dbraw/zinc/35/93/39/184359339.db2.gz MTXYMSJBOQQSMD-ABAIWWIYSA-N 1 2 307.394 0.881 50 0 DCAALO CCc1nc(C)c(C[NH+]2CCC(NS(C)(=O)=O)CC2)[nH]1 ZINC000065525539 184359791 /nfs/dbraw/zinc/35/97/91/184359791.db2.gz YDBCCIDHMZOCCT-UHFFFAOYSA-N 1 2 300.428 0.794 50 0 DCAALO Cc1nc(C)c(CCC(=O)N[C@H]2CCc3[nH+]ccn3C2)c(=O)[nH]1 ZINC000065603696 184371426 /nfs/dbraw/zinc/37/14/26/184371426.db2.gz CFSJUYQWTKMCFF-LBPRGKRZSA-N 1 2 315.377 0.647 50 0 DCAALO CC(C)c1noc(CCC(=O)N2CCC[N@H+](CC(N)=O)CC2)n1 ZINC000065495483 184354804 /nfs/dbraw/zinc/35/48/04/184354804.db2.gz KVISBHKCLNOYIR-UHFFFAOYSA-N 1 2 323.397 0.145 50 0 DCAALO CC(C)c1noc(CCC(=O)N2CCC[N@@H+](CC(N)=O)CC2)n1 ZINC000065495483 184354805 /nfs/dbraw/zinc/35/48/05/184354805.db2.gz KVISBHKCLNOYIR-UHFFFAOYSA-N 1 2 323.397 0.145 50 0 DCAALO CN1C(=O)COc2ccc(C(=O)N3CCn4c[nH+]cc4C3)cc21 ZINC000426566884 257246720 /nfs/dbraw/zinc/24/67/20/257246720.db2.gz LKWQXLLZRCCKLC-UHFFFAOYSA-N 1 2 312.329 0.894 50 0 DCAALO COC[C@@H]1C[C@H](OC)C[N@@H+]1Cc1nnnn1-c1ccccc1 ZINC000284626467 131097899 /nfs/dbraw/zinc/09/78/99/131097899.db2.gz LMFGFGMCLIWOSC-KBPBESRZSA-N 1 2 303.366 0.898 50 0 DCAALO COC[C@@H]1C[C@H](OC)C[N@H+]1Cc1nnnn1-c1ccccc1 ZINC000284626467 131097901 /nfs/dbraw/zinc/09/79/01/131097901.db2.gz LMFGFGMCLIWOSC-KBPBESRZSA-N 1 2 303.366 0.898 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)c1c(O)nc2ccccn2c1=O ZINC000009830227 395685523 /nfs/dbraw/zinc/68/55/23/395685523.db2.gz VXZFUXUMWYWZGH-UHFFFAOYSA-N 1 2 313.317 0.417 50 0 DCAALO CC1CC[NH+](Cc2nnnn2CC(=O)N(C)[C@H]2CCOC2)CC1 ZINC000011874381 395686910 /nfs/dbraw/zinc/68/69/10/395686910.db2.gz SEVCHLHGWVJKIO-ZDUSSCGKSA-N 1 2 322.413 0.152 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(=O)[nH]n1 ZINC000012883754 395688085 /nfs/dbraw/zinc/68/80/85/395688085.db2.gz JTLQRRVKPQWTBA-UHFFFAOYSA-N 1 2 315.333 0.344 50 0 DCAALO C[N@@H+](CC(=O)N1CCNC1=O)C[C@@H]1COc2ccccc2O1 ZINC000012907383 395688187 /nfs/dbraw/zinc/68/81/87/395688187.db2.gz XIVKSQSRESKRIY-LLVKDONJSA-N 1 2 305.334 0.310 50 0 DCAALO C[N@H+](CC(=O)N1CCNC1=O)C[C@@H]1COc2ccccc2O1 ZINC000012907383 395688188 /nfs/dbraw/zinc/68/81/88/395688188.db2.gz XIVKSQSRESKRIY-LLVKDONJSA-N 1 2 305.334 0.310 50 0 DCAALO Cc1cc(C)cc(OCC(=O)NC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000012973495 395688361 /nfs/dbraw/zinc/68/83/61/395688361.db2.gz OPLPKQWFQDZDQG-HNNXBMFYSA-N 1 2 322.405 0.492 50 0 DCAALO CCc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](C)O)CC2)s1 ZINC000085467178 395701002 /nfs/dbraw/zinc/70/10/02/395701002.db2.gz RTBYIBLUYITFJZ-LLVKDONJSA-N 1 2 318.464 0.998 50 0 DCAALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)c1ccc[nH]c1=O ZINC000031937967 395708417 /nfs/dbraw/zinc/70/84/17/395708417.db2.gz WBNJRUGZTBNTKH-OAHLLOKOSA-N 1 2 323.418 0.313 50 0 DCAALO CNC(=O)C1CCN(C(=O)NCc2cc[nH+]c(N(C)C)c2)CC1 ZINC000089386019 395710591 /nfs/dbraw/zinc/71/05/91/395710591.db2.gz FQIPTDLTXWJQTM-UHFFFAOYSA-N 1 2 319.409 0.815 50 0 DCAALO Cn1ncnc1NC(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000089741196 395714324 /nfs/dbraw/zinc/71/43/24/395714324.db2.gz DJNXRWJIGKITHO-UHFFFAOYSA-N 1 2 317.353 0.368 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@@H](CNS(C)(=O)=O)C1 ZINC000032923717 395714680 /nfs/dbraw/zinc/71/46/80/395714680.db2.gz WCECAMDQJUVDOQ-JTQLQIEISA-N 1 2 324.410 0.129 50 0 DCAALO CCN(CC)S(=O)(=O)NC[C@](C)(CC)[NH+]1CCOCC1 ZINC000036392852 395723356 /nfs/dbraw/zinc/72/33/56/395723356.db2.gz YSLDEIXSVQDHSK-ZDUSSCGKSA-N 1 2 307.460 0.664 50 0 DCAALO CS(=O)(=O)N1CC[NH+](CCC(=O)Nc2ccccc2)CC1 ZINC000028891680 395696396 /nfs/dbraw/zinc/69/63/96/395696396.db2.gz DMPLGPYHUAQUTM-UHFFFAOYSA-N 1 2 311.407 0.592 50 0 DCAALO c1cc(NC[C@@]2([NH+]3CCOCC3)CCSC2)nn2nnnc12 ZINC000029626023 395699174 /nfs/dbraw/zinc/69/91/74/395699174.db2.gz COJBCISDGWFFAT-ZDUSSCGKSA-N 1 2 321.410 0.139 50 0 DCAALO CCN(C[C@@H]1C[N@H+](CCn2cncn2)CCO1)c1cccnn1 ZINC000084774634 395699250 /nfs/dbraw/zinc/69/92/50/395699250.db2.gz RONWTKCEMYFJRW-AWEZNQCLSA-N 1 2 317.397 0.295 50 0 DCAALO CCN(C[C@@H]1C[N@@H+](CCn2cncn2)CCO1)c1cccnn1 ZINC000084774634 395699252 /nfs/dbraw/zinc/69/92/52/395699252.db2.gz RONWTKCEMYFJRW-AWEZNQCLSA-N 1 2 317.397 0.295 50 0 DCAALO CS(=O)(=O)NCCn1ncc2c1nc[nH+]c2N1CCCCC1 ZINC000038522009 395732494 /nfs/dbraw/zinc/73/24/94/395732494.db2.gz WHOOSKCMZBFBQQ-UHFFFAOYSA-N 1 2 324.410 0.366 50 0 DCAALO C[C@H]1Oc2ccccc2N(CC(=O)NCCn2cc[nH+]c2)C1=O ZINC000040479891 395733847 /nfs/dbraw/zinc/73/38/47/395733847.db2.gz SXPIPOUXELRPQQ-GFCCVEGCSA-N 1 2 314.345 0.813 50 0 DCAALO OCCn1ncc2c1nc[nH+]c2NCCc1nnc2ccccn21 ZINC000097200336 395755608 /nfs/dbraw/zinc/75/56/08/395755608.db2.gz JAYQVAPVOHNVJM-UHFFFAOYSA-N 1 2 324.348 0.516 50 0 DCAALO COc1cc(C[N@@H+]2CCO[C@H](C(N)=O)C2)cc(OC)c1OC ZINC000097815242 395760996 /nfs/dbraw/zinc/76/09/96/395760996.db2.gz NEBWVVFXNMWJAR-ZDUSSCGKSA-N 1 2 310.350 0.399 50 0 DCAALO COc1cc(C[N@H+]2CCO[C@H](C(N)=O)C2)cc(OC)c1OC ZINC000097815242 395760997 /nfs/dbraw/zinc/76/09/97/395760997.db2.gz NEBWVVFXNMWJAR-ZDUSSCGKSA-N 1 2 310.350 0.399 50 0 DCAALO CC1(C)NC(=O)N(CC[NH+]2CCN(CC(F)(F)F)CC2)C1=O ZINC000045736422 395765375 /nfs/dbraw/zinc/76/53/75/395765375.db2.gz LQHZMRROSAJAMS-UHFFFAOYSA-N 1 2 322.331 0.497 50 0 DCAALO CCOC(=O)[C@@H]1CCCC[N@@H+]1CCN1C(=O)NC(C)(C)C1=O ZINC000045736022 395765652 /nfs/dbraw/zinc/76/56/52/395765652.db2.gz HBYASDYWBJRVFL-NSHDSACASA-N 1 2 311.382 0.734 50 0 DCAALO CCOC(=O)[C@@H]1CCCC[N@H+]1CCN1C(=O)NC(C)(C)C1=O ZINC000045736022 395765654 /nfs/dbraw/zinc/76/56/54/395765654.db2.gz HBYASDYWBJRVFL-NSHDSACASA-N 1 2 311.382 0.734 50 0 DCAALO C[NH+]1CCN(c2c(=O)c(=O)c2NCCc2ccc(O)cc2)CC1 ZINC000101685616 395766613 /nfs/dbraw/zinc/76/66/13/395766613.db2.gz KTLCRHVHNAJGMU-UHFFFAOYSA-N 1 2 315.373 0.395 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)C1CCN(CC(F)(F)F)CC1 ZINC000047296347 395790523 /nfs/dbraw/zinc/79/05/23/395790523.db2.gz ZYMBIMPWCYUNLL-UHFFFAOYSA-N 1 2 323.359 0.709 50 0 DCAALO O=C(c1c[nH]c(=O)cn1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000055212006 395914447 /nfs/dbraw/zinc/91/44/47/395914447.db2.gz NFEUBMAJHVTFHE-UHFFFAOYSA-N 1 2 316.336 0.867 50 0 DCAALO COC(=O)[C@](C)(O)CN1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000225561891 395862422 /nfs/dbraw/zinc/86/24/22/395862422.db2.gz NCCXCOOQZYZIDY-MRXNPFEDSA-N 1 2 308.378 0.434 50 0 DCAALO Cn1nc(OCC(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000226755020 395867030 /nfs/dbraw/zinc/86/70/30/395867030.db2.gz YWCAVENXRRJGJU-UHFFFAOYSA-N 1 2 318.377 0.401 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)CN1C(=O)COc2ccccc21 ZINC000065400267 395993264 /nfs/dbraw/zinc/99/32/64/395993264.db2.gz RAWLFDHQVBVZOT-GFCCVEGCSA-N 1 2 314.345 0.813 50 0 DCAALO C[C@H](c1cc(F)ccc1F)[N@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000065549218 395995259 /nfs/dbraw/zinc/99/52/59/395995259.db2.gz XFTWSUXZGCBSNN-SNVBAGLBSA-N 1 2 311.332 0.916 50 0 DCAALO C[C@H](c1cc(F)ccc1F)[N@@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000065549218 395995263 /nfs/dbraw/zinc/99/52/63/395995263.db2.gz XFTWSUXZGCBSNN-SNVBAGLBSA-N 1 2 311.332 0.916 50 0 DCAALO CO[C@@H](C)CS(=O)(=O)N1CCC[C@@H](c2[nH+]ccn2C)C1 ZINC000253428350 396028500 /nfs/dbraw/zinc/02/85/00/396028500.db2.gz AEEGZCFAJOJCRK-NWDGAFQWSA-N 1 2 301.412 0.964 50 0 DCAALO C[N@H+](Cc1cc(C(=O)NC(CO)CO)no1)Cc1ccccc1 ZINC000067714215 396031885 /nfs/dbraw/zinc/03/18/85/396031885.db2.gz BZPPYGIBJSMKJX-UHFFFAOYSA-N 1 2 319.361 0.390 50 0 DCAALO C[N@@H+](Cc1cc(C(=O)NC(CO)CO)no1)Cc1ccccc1 ZINC000067714215 396031886 /nfs/dbraw/zinc/03/18/86/396031886.db2.gz BZPPYGIBJSMKJX-UHFFFAOYSA-N 1 2 319.361 0.390 50 0 DCAALO Cc1nc(C[N@@H+]2CCC[C@H](CCNS(C)(=O)=O)C2)c[nH]1 ZINC000067755505 396032405 /nfs/dbraw/zinc/03/24/05/396032405.db2.gz QPIDPLUEPXTJJH-GFCCVEGCSA-N 1 2 300.428 0.869 50 0 DCAALO Cc1nc(C[N@H+]2CCC[C@H](CCNS(C)(=O)=O)C2)c[nH]1 ZINC000067755505 396032408 /nfs/dbraw/zinc/03/24/08/396032408.db2.gz QPIDPLUEPXTJJH-GFCCVEGCSA-N 1 2 300.428 0.869 50 0 DCAALO Nc1n[nH]c(C(=O)NCC[C@H]2C[N@H+](Cc3ccco3)CCO2)n1 ZINC000067869261 396037013 /nfs/dbraw/zinc/03/70/13/396037013.db2.gz UURXJDAURPPIQF-NSHDSACASA-N 1 2 320.353 0.001 50 0 DCAALO Nc1n[nH]c(C(=O)NCC[C@H]2C[N@@H+](Cc3ccco3)CCO2)n1 ZINC000067869261 396037016 /nfs/dbraw/zinc/03/70/16/396037016.db2.gz UURXJDAURPPIQF-NSHDSACASA-N 1 2 320.353 0.001 50 0 DCAALO CC(C)[C@H](CO)NC(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067910340 396038673 /nfs/dbraw/zinc/03/86/73/396038673.db2.gz PKPVXKIPCMGFBU-AWEZNQCLSA-N 1 2 311.382 0.378 50 0 DCAALO C[C@H](Cc1cnccn1)[NH2+]CC(=O)Nc1nc2ccccc2[nH]1 ZINC000067966608 396040266 /nfs/dbraw/zinc/04/02/66/396040266.db2.gz VDNYREIXEOVMJC-LLVKDONJSA-N 1 2 310.361 0.934 50 0 DCAALO C[C@H](Cc1cnccn1)[NH2+]CC(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000067966608 396040270 /nfs/dbraw/zinc/04/02/70/396040270.db2.gz VDNYREIXEOVMJC-LLVKDONJSA-N 1 2 310.361 0.934 50 0 DCAALO Nc1nc(N2Cc3cnn(CCO)c3C2)cc(NC2CC2)[nH+]1 ZINC000067982468 396041596 /nfs/dbraw/zinc/04/15/96/396041596.db2.gz QCYRSNNYOORFBB-UHFFFAOYSA-N 1 2 301.354 0.342 50 0 DCAALO Nc1nc(NC2CC2)cc(N2Cc3cnn(CCO)c3C2)[nH+]1 ZINC000067982468 396041600 /nfs/dbraw/zinc/04/16/00/396041600.db2.gz QCYRSNNYOORFBB-UHFFFAOYSA-N 1 2 301.354 0.342 50 0 DCAALO CN1CC[C@@H]([NH+]2CCN(C(=O)CCc3ccccc3)CC2)C1=O ZINC000169752096 396091117 /nfs/dbraw/zinc/09/11/17/396091117.db2.gz JBJPTJMWZVJGLC-MRXNPFEDSA-N 1 2 315.417 0.994 50 0 DCAALO O=c1[nH]c(N2CC[C@H](CNc3cccc[nH+]3)C2)nc2n[nH]cc21 ZINC000170598856 396095168 /nfs/dbraw/zinc/09/51/68/396095168.db2.gz UMHBWJYNQPQBHG-SNVBAGLBSA-N 1 2 311.349 0.980 50 0 DCAALO O=C(NCCN1CCOCC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000071808772 396115020 /nfs/dbraw/zinc/11/50/20/396115020.db2.gz FLBQINKCWFTMSO-UHFFFAOYSA-N 1 2 300.362 0.934 50 0 DCAALO C[N@H+](CC(N)=O)CC(=O)NCc1ccc(F)cc1C(F)(F)F ZINC000071822578 396117150 /nfs/dbraw/zinc/11/71/50/396117150.db2.gz RFBORHLTDKGXJK-UHFFFAOYSA-N 1 2 321.274 0.878 50 0 DCAALO C[N@@H+](CC(N)=O)CC(=O)NCc1ccc(F)cc1C(F)(F)F ZINC000071822578 396117152 /nfs/dbraw/zinc/11/71/52/396117152.db2.gz RFBORHLTDKGXJK-UHFFFAOYSA-N 1 2 321.274 0.878 50 0 DCAALO Cc1nc(C)n(C[C@@H]2C[N@H+](CCN3CCCC3=O)CCO2)n1 ZINC000072253497 396128334 /nfs/dbraw/zinc/12/83/34/396128334.db2.gz IHYMMKWPRDEIAY-AWEZNQCLSA-N 1 2 307.398 0.218 50 0 DCAALO Cc1nc(C)n(C[C@@H]2C[N@@H+](CCN3CCCC3=O)CCO2)n1 ZINC000072253497 396128337 /nfs/dbraw/zinc/12/83/37/396128337.db2.gz IHYMMKWPRDEIAY-AWEZNQCLSA-N 1 2 307.398 0.218 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2c[nH]nc2CC)CC1 ZINC000072269663 396129103 /nfs/dbraw/zinc/12/91/03/396129103.db2.gz KODDLTOVMDWWJA-LBPRGKRZSA-N 1 2 310.398 0.127 50 0 DCAALO CC[C@@H](C(N)=O)[NH+]1CCN(CC(=O)N2CCCC[C@H]2C)CC1 ZINC000069349711 396075977 /nfs/dbraw/zinc/07/59/77/396075977.db2.gz PCQVQHSQEYCIGO-KGLIPLIRSA-N 1 2 310.442 0.269 50 0 DCAALO CC[C@@H](C(N)=O)N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC000069349711 396075979 /nfs/dbraw/zinc/07/59/79/396075979.db2.gz PCQVQHSQEYCIGO-KGLIPLIRSA-N 1 2 310.442 0.269 50 0 DCAALO Cn1ccnc1CN1CC[NH+](CCn2ccccc2=O)CC1 ZINC000069453994 396078822 /nfs/dbraw/zinc/07/88/22/396078822.db2.gz NLCWLXITOVDHDI-UHFFFAOYSA-N 1 2 301.394 0.400 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)C1CCN(C(N)=O)CC1)C2 ZINC000075573004 396181859 /nfs/dbraw/zinc/18/18/59/396181859.db2.gz VFBJSSNIXFQMGF-LBPRGKRZSA-N 1 2 305.382 0.413 50 0 DCAALO C[C@H](C(=O)N1CC[NH+](CCO)CC1)c1ccc2c(c1)OCCO2 ZINC000075604560 396182461 /nfs/dbraw/zinc/18/24/61/396182461.db2.gz ZQMQPIXOBCTGAT-ZDUSSCGKSA-N 1 2 320.389 0.698 50 0 DCAALO CCCc1nnc([C@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)[nH]1 ZINC000076046227 396192831 /nfs/dbraw/zinc/19/28/31/396192831.db2.gz MAYZLMBHRTWKLS-GFCCVEGCSA-N 1 2 318.381 0.944 50 0 DCAALO CCCc1nc([C@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n[nH]1 ZINC000076046227 396192835 /nfs/dbraw/zinc/19/28/35/396192835.db2.gz MAYZLMBHRTWKLS-GFCCVEGCSA-N 1 2 318.381 0.944 50 0 DCAALO CCCc1n[nH]c([C@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n1 ZINC000076046227 396192838 /nfs/dbraw/zinc/19/28/38/396192838.db2.gz MAYZLMBHRTWKLS-GFCCVEGCSA-N 1 2 318.381 0.944 50 0 DCAALO Cc1cc(OCC(=O)N2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)no1 ZINC000076053952 396194788 /nfs/dbraw/zinc/19/47/88/396194788.db2.gz QBFQAGYRNUJDKE-AAEUAGOBSA-N 1 2 309.366 0.541 50 0 DCAALO CCn1nc(C(=O)N2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)ccc1=O ZINC000076053296 396195122 /nfs/dbraw/zinc/19/51/22/396195122.db2.gz PSLBLSKJYFUXOK-JSGCOSHPSA-N 1 2 320.393 0.056 50 0 DCAALO Cc1cc(NC(=O)[C@@H](C)[N@@H+]2CCc3nn(C)c(=O)cc3C2)no1 ZINC000076064677 396195860 /nfs/dbraw/zinc/19/58/60/396195860.db2.gz UNONDPAZUKPWIV-SNVBAGLBSA-N 1 2 317.349 0.462 50 0 DCAALO Cc1cc(NC(=O)[C@@H](C)[N@H+]2CCc3nn(C)c(=O)cc3C2)no1 ZINC000076064677 396195862 /nfs/dbraw/zinc/19/58/62/396195862.db2.gz UNONDPAZUKPWIV-SNVBAGLBSA-N 1 2 317.349 0.462 50 0 DCAALO C[C@@H](Cn1cncn1)NC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000263937724 396244480 /nfs/dbraw/zinc/24/44/80/396244480.db2.gz FVVXAFKELHAUNK-RYUDHWBXSA-N 1 2 303.370 0.979 50 0 DCAALO CCN1CC[N@H+](CCCCCCO)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077357199 396219565 /nfs/dbraw/zinc/21/95/65/396219565.db2.gz MVLCLFNJUWXWKT-KGLIPLIRSA-N 1 2 304.456 0.342 50 0 DCAALO CCN1CC[N@@H+](CCCCCCO)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077357199 396219568 /nfs/dbraw/zinc/21/95/68/396219568.db2.gz MVLCLFNJUWXWKT-KGLIPLIRSA-N 1 2 304.456 0.342 50 0 DCAALO CN(C)S(=O)(=O)CCN1CC[NH+](Cc2ccccn2)CC1 ZINC000285921451 396362614 /nfs/dbraw/zinc/36/26/14/396362614.db2.gz IBDLQEYARCYRHM-UHFFFAOYSA-N 1 2 312.439 0.091 50 0 DCAALO CN(C)S(=O)(=O)CC[NH+]1CCN(Cc2ccccn2)CC1 ZINC000285921451 396362615 /nfs/dbraw/zinc/36/26/15/396362615.db2.gz IBDLQEYARCYRHM-UHFFFAOYSA-N 1 2 312.439 0.091 50 0 DCAALO NC(=O)c1ccc(C[N@@H+]2CCCC[C@@H]2c2nc(=O)[nH][nH]2)cc1 ZINC000289433530 396459906 /nfs/dbraw/zinc/45/99/06/396459906.db2.gz VVZNURXBLPNCQB-GFCCVEGCSA-N 1 2 301.350 0.924 50 0 DCAALO NC(=O)c1ccc(C[N@H+]2CCCC[C@@H]2c2nc(=O)[nH][nH]2)cc1 ZINC000289433530 396459907 /nfs/dbraw/zinc/45/99/07/396459907.db2.gz VVZNURXBLPNCQB-GFCCVEGCSA-N 1 2 301.350 0.924 50 0 DCAALO C[C@H](Cn1cnc2ccccc2c1=O)[NH2+]Cc1n[nH]c(=O)[nH]1 ZINC000584898572 396635496 /nfs/dbraw/zinc/63/54/96/396635496.db2.gz XDYXZJYWNZAQNJ-SECBINFHSA-N 1 2 300.322 0.399 50 0 DCAALO CCc1nc(C[N@@H+]2CCC[C@@H]([C@]3(C)NC(=O)N(C)C3=O)C2)no1 ZINC000299754250 396714188 /nfs/dbraw/zinc/71/41/88/396714188.db2.gz QRTYIDNOGKTQPB-BMIGLBTASA-N 1 2 321.381 0.784 50 0 DCAALO CCc1nc(C[N@H+]2CCC[C@@H]([C@]3(C)NC(=O)N(C)C3=O)C2)no1 ZINC000299754250 396714191 /nfs/dbraw/zinc/71/41/91/396714191.db2.gz QRTYIDNOGKTQPB-BMIGLBTASA-N 1 2 321.381 0.784 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)NC[C@@H]1CCS(=O)(=O)C1 ZINC000047597468 415274097 /nfs/dbraw/zinc/27/40/97/415274097.db2.gz IOUQMPJANYFVDB-NSHDSACASA-N 1 2 300.384 0.007 50 0 DCAALO COCCCNC(=O)C[NH+]1CCN(c2nc(C)cs2)CC1 ZINC000047890908 415278204 /nfs/dbraw/zinc/27/82/04/415278204.db2.gz IZAXILDPSVYKFF-UHFFFAOYSA-N 1 2 312.439 0.726 50 0 DCAALO CN1CC[C@H](C(=O)N2CC[NH+](Cc3cccnc3)CC2)CC1=O ZINC000044365789 415222570 /nfs/dbraw/zinc/22/25/70/415222570.db2.gz LYVRQERUQDUYOL-HNNXBMFYSA-N 1 2 316.405 0.594 50 0 DCAALO Cc1cc(C(=O)NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)on1 ZINC000044911399 415231004 /nfs/dbraw/zinc/23/10/04/415231004.db2.gz PDLQHENTSJPSID-STQMWFEESA-N 1 2 309.366 0.450 50 0 DCAALO C[N@H+](Cc1cc(C(=O)NCCC(N)=O)no1)Cc1ccccc1 ZINC000067433499 415373817 /nfs/dbraw/zinc/37/38/17/415373817.db2.gz LZVCCOKJQNFMPP-UHFFFAOYSA-N 1 2 316.361 0.912 50 0 DCAALO C[N@@H+](Cc1cc(C(=O)NCCC(N)=O)no1)Cc1ccccc1 ZINC000067433499 415373823 /nfs/dbraw/zinc/37/38/23/415373823.db2.gz LZVCCOKJQNFMPP-UHFFFAOYSA-N 1 2 316.361 0.912 50 0 DCAALO CC[C@@H]1CN(C(=O)c2ccc(OC)nn2)C[C@@H]1[NH+]1CCOCC1 ZINC000084736082 415501119 /nfs/dbraw/zinc/50/11/19/415501119.db2.gz URICKAZSSNCIFF-OCCSQVGLSA-N 1 2 320.393 0.668 50 0 DCAALO CC[C@@H]1CN(C(=O)c2nccnc2N)C[C@@H]1[NH+]1CCOCC1 ZINC000084735958 415501576 /nfs/dbraw/zinc/50/15/76/415501576.db2.gz ZTWHLODCEUEELM-NEPJUHHUSA-N 1 2 305.382 0.242 50 0 DCAALO Cc1cnn(-c2ccc(C(=O)N3CC[NH+](CCO)CC3)cc2)c1 ZINC000075572596 415448247 /nfs/dbraw/zinc/44/82/47/415448247.db2.gz WTPVCNNZEYQYLU-UHFFFAOYSA-N 1 2 314.389 0.931 50 0 DCAALO Cn1nc(CO)c2c1CC[N@H+](Cc1ccccc1OCCO)C2 ZINC000097179356 415587292 /nfs/dbraw/zinc/58/72/92/415587292.db2.gz UYEJYFVOOHXKLQ-UHFFFAOYSA-N 1 2 317.389 0.842 50 0 DCAALO Cn1nc(CO)c2c1CC[N@@H+](Cc1ccccc1OCCO)C2 ZINC000097179356 415587295 /nfs/dbraw/zinc/58/72/95/415587295.db2.gz UYEJYFVOOHXKLQ-UHFFFAOYSA-N 1 2 317.389 0.842 50 0 DCAALO Cn1cc([C@@H]2C[N@H+](CCc3[nH+]ccn3C)C[C@@H]2CC(=O)[O-])nn1 ZINC000299800708 416071920 /nfs/dbraw/zinc/07/19/20/416071920.db2.gz VIHDSUOACVIEIX-NWDGAFQWSA-N 1 2 318.381 0.281 50 0 DCAALO Cn1cc([C@@H]2C[N@@H+](CCc3[nH+]ccn3C)C[C@@H]2CC(=O)[O-])nn1 ZINC000299800708 416071924 /nfs/dbraw/zinc/07/19/24/416071924.db2.gz VIHDSUOACVIEIX-NWDGAFQWSA-N 1 2 318.381 0.281 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)c2cc(F)cc(Cl)c2)[C@@H](CO)C1 ZINC000585115362 416518126 /nfs/dbraw/zinc/51/81/26/416518126.db2.gz XRRVPAWYAPNLFR-LLVKDONJSA-N 1 2 322.789 0.776 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)c2cc(F)cc(Cl)c2)[C@@H](CO)C1 ZINC000585115362 416518129 /nfs/dbraw/zinc/51/81/29/416518129.db2.gz XRRVPAWYAPNLFR-LLVKDONJSA-N 1 2 322.789 0.776 50 0 DCAALO Cc1nc(NCc2nnc3ccc(N4CCCC4)nn32)cc[nH+]1 ZINC000575615905 417540757 /nfs/dbraw/zinc/54/07/57/417540757.db2.gz HKBJRFTYNRTKTA-UHFFFAOYSA-N 1 2 310.365 1.435 50 0 DCAALO CCN(CC)C(=O)C[N@@H+]1CCCN(C(=O)c2cncnc2)CC1 ZINC000332221414 279068139 /nfs/dbraw/zinc/06/81/39/279068139.db2.gz KLTMPIVKDHOQCW-UHFFFAOYSA-N 1 2 319.409 0.493 50 0 DCAALO CCN(CC)C(=O)C[N@H+]1CCCN(C(=O)c2cncnc2)CC1 ZINC000332221414 279068140 /nfs/dbraw/zinc/06/81/40/279068140.db2.gz KLTMPIVKDHOQCW-UHFFFAOYSA-N 1 2 319.409 0.493 50 0 DCAALO Cc1nn(C)c2nc(N3C[C@H](O)[C@@H]([NH+]4CCOCC4)C3)sc12 ZINC000096153646 279208011 /nfs/dbraw/zinc/20/80/11/279208011.db2.gz GZSSFRVMFYHYCA-QWRGUYRKSA-N 1 2 323.422 0.220 50 0 DCAALO C[C@H](CNC(=O)N[C@@H](C)C(=O)N1CCCC1)[NH+]1CCOCC1 ZINC000070018885 298728928 /nfs/dbraw/zinc/72/89/28/298728928.db2.gz VGZXUBOQIBZBAD-OLZOCXBDSA-N 1 2 312.414 0.017 50 0 DCAALO Cc1cc(C(=O)N2CC[NH2+][C@@H](C)C2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000262597615 301101877 /nfs/dbraw/zinc/10/18/77/301101877.db2.gz LRJGMZIXHKICGJ-QMMMGPOBSA-N 1 2 303.322 0.178 50 0 DCAALO CC(C)[C@H](NS(=O)(=O)N1CCOCC1)c1[nH+]ccn1C ZINC000534659661 334315539 /nfs/dbraw/zinc/31/55/39/334315539.db2.gz NQRRHOLXANULFI-NSHDSACASA-N 1 2 302.400 0.284 50 0 DCAALO CN(C(=O)[C@@H]1COCC[NH2+]1)[C@H]1CCN(c2ccccc2F)C1=O ZINC000237035129 523899776 /nfs/dbraw/zinc/89/97/76/523899776.db2.gz LXDUBAUSOCNYRD-JSGCOSHPSA-N 1 2 321.352 0.378 50 0 DCAALO C=CC(=O)N1CC[NH+]([C@H]2CCCN(C3CCOCC3)C2=O)CC1 ZINC000328596925 526916453 /nfs/dbraw/zinc/91/64/53/526916453.db2.gz BNUAEYRCFZGPNC-HNNXBMFYSA-N 1 2 321.421 0.487 50 0 DCAALO O=C(c1ccc(Cn2cncn2)cc1)N1CC[NH+](CCO)CC1 ZINC000084404929 545700021 /nfs/dbraw/zinc/70/00/21/545700021.db2.gz FOOWZBREKPGQBU-UHFFFAOYSA-N 1 2 315.377 0.077 50 0 DCAALO COCCCC[NH+]1CCN(S(=O)(=O)c2cn[nH]c2)CC1 ZINC000670444696 547093940 /nfs/dbraw/zinc/09/39/40/547093940.db2.gz JGBVSBMAKWNNEX-UHFFFAOYSA-N 1 2 302.400 0.143 50 0 DCAALO Cc1c[nH]c(C[N@@H+](C)C[C@@]2(O)CCCN(CC3CC3)C2=O)n1 ZINC000012446751 666643438 /nfs/dbraw/zinc/64/34/38/666643438.db2.gz OSCWVSVKLSPXBA-INIZCTEOSA-N 1 2 306.410 0.913 50 0 DCAALO Cc1c[nH]c(C[N@H+](C)C[C@@]2(O)CCCN(CC3CC3)C2=O)n1 ZINC000012446751 666643440 /nfs/dbraw/zinc/64/34/40/666643440.db2.gz OSCWVSVKLSPXBA-INIZCTEOSA-N 1 2 306.410 0.913 50 0 DCAALO C[N@@H+]1CCC[C@@H](NS(=O)(=O)c2cc(C(N)=O)cs2)C1 ZINC000823770587 758267027 /nfs/dbraw/zinc/26/70/27/758267027.db2.gz DRGFWVQSTLKGHN-SECBINFHSA-N 1 2 303.409 0.220 50 0 DCAALO C[N@H+]1CCC[C@@H](NS(=O)(=O)c2cc(C(N)=O)cs2)C1 ZINC000823770587 758267029 /nfs/dbraw/zinc/26/70/29/758267029.db2.gz DRGFWVQSTLKGHN-SECBINFHSA-N 1 2 303.409 0.220 50 0 DCAALO Cc1nnc(C[N@@H+]2CCC[C@H](CNC(=O)c3ccon3)C2)[nH]1 ZINC000825261912 758801096 /nfs/dbraw/zinc/80/10/96/758801096.db2.gz ZAOGWEHPOWWSLC-LLVKDONJSA-N 1 2 304.354 0.743 50 0 DCAALO Cc1nnc(C[N@H+]2CCC[C@H](CNC(=O)c3ccon3)C2)[nH]1 ZINC000825261912 758801101 /nfs/dbraw/zinc/80/11/01/758801101.db2.gz ZAOGWEHPOWWSLC-LLVKDONJSA-N 1 2 304.354 0.743 50 0 DCAALO Cc1nn(C)cc1NC(=O)C[NH+]1CCC2(CNC(=O)O2)CC1 ZINC001506400328 1017256817 /nfs/dbraw/zinc/25/68/17/1017256817.db2.gz DRRKZMNBUWEHRV-UHFFFAOYSA-N 1 2 307.354 0.241 50 0 DCAALO CNC(=O)[C@H]1CC[C@H](CNc2cc(NCCO)nc[nH+]2)CC1 ZINC001506418893 1017262490 /nfs/dbraw/zinc/26/24/90/1017262490.db2.gz KQYVLGMYWWUZGG-HAQNSBGRSA-N 1 2 307.398 0.845 50 0 DCAALO CNC(=O)[C@H]1CC[C@H](CNc2cc(NCCO)[nH+]cn2)CC1 ZINC001506418893 1017262497 /nfs/dbraw/zinc/26/24/97/1017262497.db2.gz KQYVLGMYWWUZGG-HAQNSBGRSA-N 1 2 307.398 0.845 50 0 DCAALO C[C@@H](C(N)=O)[N@@H+]1CCCn2nc(CCC(=O)NC3CC3)cc2C1 ZINC000082099664 192357120 /nfs/dbraw/zinc/35/71/20/192357120.db2.gz NEISSYHWOIXJJE-NSHDSACASA-N 1 2 319.409 0.174 50 0 DCAALO C[C@@H](C(N)=O)[N@H+]1CCCn2nc(CCC(=O)NC3CC3)cc2C1 ZINC000082099664 192357122 /nfs/dbraw/zinc/35/71/22/192357122.db2.gz NEISSYHWOIXJJE-NSHDSACASA-N 1 2 319.409 0.174 50 0 DCAALO COCCCNC(=O)C[N@H+](C)[C@H](C)C(=O)NCC(F)(F)F ZINC000096982288 185395197 /nfs/dbraw/zinc/39/51/97/185395197.db2.gz YETLLOLSOZYHEY-SECBINFHSA-N 1 2 313.320 0.138 50 0 DCAALO COCCCNC(=O)C[N@@H+](C)[C@H](C)C(=O)NCC(F)(F)F ZINC000096982288 185395198 /nfs/dbraw/zinc/39/51/98/185395198.db2.gz YETLLOLSOZYHEY-SECBINFHSA-N 1 2 313.320 0.138 50 0 DCAALO CC(C)[C@@H]1CN(Cc2[nH]cc[nH+]2)C[C@H]1NS(=O)(=O)N(C)C ZINC000095389584 185351247 /nfs/dbraw/zinc/35/12/47/185351247.db2.gz GVEAOLZFDJNMJW-NWDGAFQWSA-N 1 2 315.443 0.262 50 0 DCAALO CN1CC[NH+](C(C)(C)C(=O)NC[C@H](O)Cc2ccccc2)CC1 ZINC000095417026 185359380 /nfs/dbraw/zinc/35/93/80/185359380.db2.gz JYAQSWLZIWVMDD-MRXNPFEDSA-N 1 2 319.449 0.732 50 0 DCAALO COCc1nnc(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)o1 ZINC000071707754 191011105 /nfs/dbraw/zinc/01/11/05/191011105.db2.gz UHVMNADOFDXVLU-NSHDSACASA-N 1 2 310.354 0.153 50 0 DCAALO CC[C@H](Oc1ccccc1)C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000071829409 191031572 /nfs/dbraw/zinc/03/15/72/191031572.db2.gz CHEPKUUOYVQDCI-HNNXBMFYSA-N 1 2 319.405 0.864 50 0 DCAALO CC[C@H](Oc1ccccc1)C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000071829409 191031575 /nfs/dbraw/zinc/03/15/75/191031575.db2.gz CHEPKUUOYVQDCI-HNNXBMFYSA-N 1 2 319.405 0.864 50 0 DCAALO CCCNC(=O)CCNc1cc(N2CCC[C@@H]2CO)nc[nH+]1 ZINC000072276157 191098617 /nfs/dbraw/zinc/09/86/17/191098617.db2.gz HZQSMWUNFMTVHF-GFCCVEGCSA-N 1 2 307.398 0.766 50 0 DCAALO CCCNC(=O)CCNc1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000072276157 191098619 /nfs/dbraw/zinc/09/86/19/191098619.db2.gz HZQSMWUNFMTVHF-GFCCVEGCSA-N 1 2 307.398 0.766 50 0 DCAALO COCc1noc(CN2CCN(Cc3[nH+]ccn3C)CC2)n1 ZINC000182245538 199409253 /nfs/dbraw/zinc/40/92/53/199409253.db2.gz OCPJVHGTCXMAQJ-UHFFFAOYSA-N 1 2 306.370 0.267 50 0 DCAALO Cc1ccc([C@H]2C[N@@H+](CCS(C)(=O)=O)C[C@@H]2N(C)C)o1 ZINC000091289182 193031880 /nfs/dbraw/zinc/03/18/80/193031880.db2.gz FQKRKESPHSBYHD-STQMWFEESA-N 1 2 300.424 0.962 50 0 DCAALO Cc1ccc([C@H]2C[N@H+](CCS(C)(=O)=O)C[C@@H]2N(C)C)o1 ZINC000091289182 193031883 /nfs/dbraw/zinc/03/18/83/193031883.db2.gz FQKRKESPHSBYHD-STQMWFEESA-N 1 2 300.424 0.962 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@@]12CC[N@H+](Cc1c[nH]nn1)C2 ZINC000091474910 193061466 /nfs/dbraw/zinc/06/14/66/193061466.db2.gz FSWWGPHVICYFAJ-INIZCTEOSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@@]12CC[N@@H+](Cc1c[nH]nn1)C2 ZINC000091474910 193061468 /nfs/dbraw/zinc/06/14/68/193061468.db2.gz FSWWGPHVICYFAJ-INIZCTEOSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@@]12CC[N@H+](Cc1cnn[nH]1)C2 ZINC000091474910 193061470 /nfs/dbraw/zinc/06/14/70/193061470.db2.gz FSWWGPHVICYFAJ-INIZCTEOSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@@]12CC[N@@H+](Cc1cnn[nH]1)C2 ZINC000091474910 193061472 /nfs/dbraw/zinc/06/14/72/193061472.db2.gz FSWWGPHVICYFAJ-INIZCTEOSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@@]12CC[N@H+](Cc1cn[nH]n1)C2 ZINC000091474910 193061474 /nfs/dbraw/zinc/06/14/74/193061474.db2.gz FSWWGPHVICYFAJ-INIZCTEOSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@@]12CC[N@@H+](Cc1cn[nH]n1)C2 ZINC000091474910 193061475 /nfs/dbraw/zinc/06/14/75/193061475.db2.gz FSWWGPHVICYFAJ-INIZCTEOSA-N 1 2 319.409 0.798 50 0 DCAALO O=C([O-])[C@@H]1CC(=O)NC12CC[NH+](CCCn1cc[nH+]c1)CC2 ZINC000091736748 193099713 /nfs/dbraw/zinc/09/97/13/193099713.db2.gz UCGPGTOUGVZBPA-LBPRGKRZSA-N 1 2 306.366 0.329 50 0 DCAALO C[C@@H](C(=O)N1CCOCC1)N1CC[NH+](Cc2cccn2C)CC1 ZINC000093057640 193199189 /nfs/dbraw/zinc/19/91/89/193199189.db2.gz CGLMFGVWBGHPBB-HNNXBMFYSA-N 1 2 320.437 0.390 50 0 DCAALO C[C@@H](C(=O)N1CCOCC1)[NH+]1CCN(Cc2cccn2C)CC1 ZINC000093057640 193199190 /nfs/dbraw/zinc/19/91/90/193199190.db2.gz CGLMFGVWBGHPBB-HNNXBMFYSA-N 1 2 320.437 0.390 50 0 DCAALO Cc1cc(C(=O)N2CC[NH+](CCn3cncn3)CC2)c(C)o1 ZINC000020118305 182189360 /nfs/dbraw/zinc/18/93/60/182189360.db2.gz QQKPVBABYJWAHR-UHFFFAOYSA-N 1 2 303.366 0.946 50 0 DCAALO Cc1cc(=O)n2nc(CC(=O)N(C)C3CC[NH+](C)CC3)[nH]c2n1 ZINC000020622498 182239862 /nfs/dbraw/zinc/23/98/62/182239862.db2.gz STVOFJIHPYQGLV-UHFFFAOYSA-N 1 2 318.381 0.233 50 0 DCAALO O=C(NCCC[NH+]1CCOCC1)c1nc(-c2ccncc2)no1 ZINC000020676591 182243159 /nfs/dbraw/zinc/24/31/59/182243159.db2.gz BKHNVDRMTFJGND-UHFFFAOYSA-N 1 2 317.349 0.584 50 0 DCAALO CC(=O)c1cccc(OC[C@@H](O)C[NH+]2CCN(C(C)=O)CC2)c1 ZINC000023386746 182359370 /nfs/dbraw/zinc/35/93/70/182359370.db2.gz WSMNQHTYEBZHSZ-INIZCTEOSA-N 1 2 320.389 0.793 50 0 DCAALO O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cc[nH+]c2)nc1 ZINC000040493499 183080253 /nfs/dbraw/zinc/08/02/53/183080253.db2.gz DISRJJWKLBKDCH-LLVKDONJSA-N 1 2 306.347 0.184 50 0 DCAALO CC(C)NC(=O)C[N@@H+]1CCCN(CC(=O)NC2CCCC2)CC1 ZINC000040511273 183087022 /nfs/dbraw/zinc/08/70/22/183087022.db2.gz WQDLKPPALIVBCO-UHFFFAOYSA-N 1 2 324.469 0.578 50 0 DCAALO CC(C)NC(=O)C[N@H+]1CCCN(CC(=O)NC2CCCC2)CC1 ZINC000040511273 183087024 /nfs/dbraw/zinc/08/70/24/183087024.db2.gz WQDLKPPALIVBCO-UHFFFAOYSA-N 1 2 324.469 0.578 50 0 DCAALO CC(C)NC(=O)CN1CCC[N@H+](CC(=O)NC2CCCC2)CC1 ZINC000040511273 183087026 /nfs/dbraw/zinc/08/70/26/183087026.db2.gz WQDLKPPALIVBCO-UHFFFAOYSA-N 1 2 324.469 0.578 50 0 DCAALO CC(C)NC(=O)CN1CCC[N@@H+](CC(=O)NC2CCCC2)CC1 ZINC000040511273 183087029 /nfs/dbraw/zinc/08/70/29/183087029.db2.gz WQDLKPPALIVBCO-UHFFFAOYSA-N 1 2 324.469 0.578 50 0 DCAALO CN1CCN2CC[N@H+](Cc3nc4c(s3)CCCC4)C[C@H]2C1=O ZINC000106263401 194192889 /nfs/dbraw/zinc/19/28/89/194192889.db2.gz JQHSAPXOEWWIKA-ZDUSSCGKSA-N 1 2 320.462 0.980 50 0 DCAALO CN1CCN2CC[N@@H+](Cc3nc4c(s3)CCCC4)C[C@H]2C1=O ZINC000106263401 194192890 /nfs/dbraw/zinc/19/28/90/194192890.db2.gz JQHSAPXOEWWIKA-ZDUSSCGKSA-N 1 2 320.462 0.980 50 0 DCAALO CCc1cnc(C)nc1N1C[C@H](O)[C@@H]([NH+]2CCN(C)CC2)C1 ZINC000065460798 184349005 /nfs/dbraw/zinc/34/90/05/184349005.db2.gz VVISKFUWBGZDRE-GJZGRUSLSA-N 1 2 305.426 0.144 50 0 DCAALO O=C(N[C@@H]1CCc2[nH+]ccn2C1)c1cccc(-n2cnnn2)c1 ZINC000065463271 184349295 /nfs/dbraw/zinc/34/92/95/184349295.db2.gz LJIGJZPKESCZAM-GFCCVEGCSA-N 1 2 309.333 0.604 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000021351255 256529847 /nfs/dbraw/zinc/52/98/47/256529847.db2.gz MUSYIWXAQQIUCY-ZDUSSCGKSA-N 1 2 309.410 0.226 50 0 DCAALO C[N@@H+]1CCc2n[nH]c(C(=O)NCCCOc3cccnc3)c2C1 ZINC000426403555 257251942 /nfs/dbraw/zinc/25/19/42/257251942.db2.gz QXAFPYAOTBYYFS-UHFFFAOYSA-N 1 2 315.377 0.992 50 0 DCAALO C[N@H+]1CCc2n[nH]c(C(=O)NCCCOc3cccnc3)c2C1 ZINC000426403555 257251945 /nfs/dbraw/zinc/25/19/45/257251945.db2.gz QXAFPYAOTBYYFS-UHFFFAOYSA-N 1 2 315.377 0.992 50 0 DCAALO Cc1noc([C@@H]2CN(c3nc[nH+]c(N)c3Cl)CCN2C)n1 ZINC000284405810 131078043 /nfs/dbraw/zinc/07/80/43/131078043.db2.gz BOUDXANEPHAJEL-QMMMGPOBSA-N 1 2 309.761 0.897 50 0 DCAALO Cc1cccc(CNC(=O)Cn2nnnc2C[N@@H+](C)C(C)C)n1 ZINC000012319412 395687486 /nfs/dbraw/zinc/68/74/86/395687486.db2.gz IKLBPGDRHZVDFM-UHFFFAOYSA-N 1 2 317.397 0.533 50 0 DCAALO Cc1cccc(CNC(=O)Cn2nnnc2C[N@H+](C)C(C)C)n1 ZINC000012319412 395687487 /nfs/dbraw/zinc/68/74/87/395687487.db2.gz IKLBPGDRHZVDFM-UHFFFAOYSA-N 1 2 317.397 0.533 50 0 DCAALO O=C(CCNC(=O)Nc1ccccc1)NCC[NH+]1CCOCC1 ZINC000014255493 395689426 /nfs/dbraw/zinc/68/94/26/395689426.db2.gz WGMOTXYZYOWJEU-UHFFFAOYSA-N 1 2 320.393 0.647 50 0 DCAALO COc1ccc(OC)c([C@@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)c1 ZINC000000071360 395679714 /nfs/dbraw/zinc/67/97/14/395679714.db2.gz NSPPDCBYVXOHBM-CYBMUJFWSA-N 1 2 315.333 0.722 50 0 DCAALO CCOC(=O)CSc1ncn(-c2nc(NC)[nH+]c(NC)n2)n1 ZINC000025495896 395693509 /nfs/dbraw/zinc/69/35/09/395693509.db2.gz RELZFQBLUVIOQN-UHFFFAOYSA-N 1 2 324.370 0.191 50 0 DCAALO CCS(=O)(=O)NCCC[NH+]1CCN(C(=O)[C@H]2C[C@@H]2C)CC1 ZINC000089274464 395709517 /nfs/dbraw/zinc/70/95/17/395709517.db2.gz VZYAWGCKCJTFHR-STQMWFEESA-N 1 2 317.455 0.116 50 0 DCAALO C[C@H](NC(=O)NCC(C)(C)[NH+]1CCOCC1)c1nncn1C ZINC000089913941 395716564 /nfs/dbraw/zinc/71/65/64/395716564.db2.gz LOPRPOAWVIZYCX-NSHDSACASA-N 1 2 310.402 0.286 50 0 DCAALO O=C(Cn1ccc(C(F)(F)F)n1)N1CC[NH+](CCO)CC1 ZINC000035187866 395719854 /nfs/dbraw/zinc/71/98/54/395719854.db2.gz HTHNKZAELDVODO-UHFFFAOYSA-N 1 2 306.288 0.038 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H](C)C(=O)NCCc2cccs2)CC1 ZINC000036390169 395723424 /nfs/dbraw/zinc/72/34/24/395723424.db2.gz MBBMNGZUFLCMFV-LBPRGKRZSA-N 1 2 309.435 0.959 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)NC[C@H]1CCCO1 ZINC000027333289 395694889 /nfs/dbraw/zinc/69/48/89/395694889.db2.gz ZCYJSXOQXAVRAV-CQSZACIVSA-N 1 2 320.393 0.896 50 0 DCAALO CN(C)S(=O)(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000027968542 395695605 /nfs/dbraw/zinc/69/56/05/395695605.db2.gz PADGFNOINLRALB-CQSZACIVSA-N 1 2 313.423 0.283 50 0 DCAALO CN(C)S(=O)(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000027968542 395695606 /nfs/dbraw/zinc/69/56/06/395695606.db2.gz PADGFNOINLRALB-CQSZACIVSA-N 1 2 313.423 0.283 50 0 DCAALO C[C@@H](C(=O)NCC(F)(F)F)[N@@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000095430716 395740967 /nfs/dbraw/zinc/74/09/67/395740967.db2.gz CCYVEKVJHLBPKP-NWDGAFQWSA-N 1 2 323.359 0.708 50 0 DCAALO C[C@@H](C(=O)NCC(F)(F)F)[N@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000095430716 395740968 /nfs/dbraw/zinc/74/09/68/395740968.db2.gz CCYVEKVJHLBPKP-NWDGAFQWSA-N 1 2 323.359 0.708 50 0 DCAALO [NH3+]C1(C(=O)N2CCN(C(=O)c3[nH]nc4ccccc43)CC2)CC1 ZINC000097228896 395756510 /nfs/dbraw/zinc/75/65/10/395756510.db2.gz PIKLEWXHEPBZKD-UHFFFAOYSA-N 1 2 313.361 0.339 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC000046946009 395783219 /nfs/dbraw/zinc/78/32/19/395783219.db2.gz MZBGSAWMWIXUBT-GFCCVEGCSA-N 1 2 305.382 0.555 50 0 DCAALO Cn1cc([C@H]2CCC[N@@H+]2CC(=O)N[C@H]2CCCCNC2=O)cn1 ZINC000106655091 395783809 /nfs/dbraw/zinc/78/38/09/395783809.db2.gz BEEAVARTTSRJEE-UONOGXRCSA-N 1 2 319.409 0.342 50 0 DCAALO Cn1cc([C@H]2CCC[N@H+]2CC(=O)N[C@H]2CCCCNC2=O)cn1 ZINC000106655091 395783813 /nfs/dbraw/zinc/78/38/13/395783813.db2.gz BEEAVARTTSRJEE-UONOGXRCSA-N 1 2 319.409 0.342 50 0 DCAALO CN1CC[N@H+](C)C[C@@H]1CNS(=O)(=O)c1ccc(Cl)s1 ZINC000108349120 395788692 /nfs/dbraw/zinc/78/86/92/395788692.db2.gz DOPVMDNHIJQCKE-VIFPVBQESA-N 1 2 323.871 0.926 50 0 DCAALO CN1CC[N@@H+](C)C[C@@H]1CNS(=O)(=O)c1ccc(Cl)s1 ZINC000108349120 395788694 /nfs/dbraw/zinc/78/86/94/395788694.db2.gz DOPVMDNHIJQCKE-VIFPVBQESA-N 1 2 323.871 0.926 50 0 DCAALO Nc1ncccc1C[N@@H+]1CCN(C(=O)N2CCCC2)C[C@@H](O)C1 ZINC000097632112 395759052 /nfs/dbraw/zinc/75/90/52/395759052.db2.gz NUYJDTOTTAQFIO-AWEZNQCLSA-N 1 2 319.409 0.358 50 0 DCAALO Nc1ncccc1C[N@H+]1CCN(C(=O)N2CCCC2)C[C@@H](O)C1 ZINC000097632112 395759053 /nfs/dbraw/zinc/75/90/53/395759053.db2.gz NUYJDTOTTAQFIO-AWEZNQCLSA-N 1 2 319.409 0.358 50 0 DCAALO Nc1ncccc1C[N@@H+]1CCN(C(=O)c2ccco2)C[C@H](O)C1 ZINC000097698707 395760559 /nfs/dbraw/zinc/76/05/59/395760559.db2.gz UZJSAISBXWMZEO-CYBMUJFWSA-N 1 2 316.361 0.576 50 0 DCAALO Nc1ncccc1C[N@H+]1CCN(C(=O)c2ccco2)C[C@H](O)C1 ZINC000097698707 395760560 /nfs/dbraw/zinc/76/05/60/395760560.db2.gz UZJSAISBXWMZEO-CYBMUJFWSA-N 1 2 316.361 0.576 50 0 DCAALO O=C(C1CCC1)N1CC[N@@H+](Cc2ccc(CO)o2)C[C@H](O)C1 ZINC000097772894 395761102 /nfs/dbraw/zinc/76/11/02/395761102.db2.gz DPOWKRIUTCKKRM-ZDUSSCGKSA-N 1 2 308.378 0.577 50 0 DCAALO O=C(C1CCC1)N1CC[N@H+](Cc2ccc(CO)o2)C[C@H](O)C1 ZINC000097772894 395761103 /nfs/dbraw/zinc/76/11/03/395761103.db2.gz DPOWKRIUTCKKRM-ZDUSSCGKSA-N 1 2 308.378 0.577 50 0 DCAALO O=c1c(=O)c(NCc2ccco2)c1NCCC[NH+]1CCOCC1 ZINC000101699681 395767340 /nfs/dbraw/zinc/76/73/40/395767340.db2.gz KLPMCHHSKJXKBO-UHFFFAOYSA-N 1 2 319.361 0.622 50 0 DCAALO Cc1csc2ncc(C(=O)NCCc3c[nH]c[nH+]3)c(=O)n12 ZINC000049547837 395832618 /nfs/dbraw/zinc/83/26/18/395832618.db2.gz LDIXCXQLKVTDHC-UHFFFAOYSA-N 1 2 303.347 0.760 50 0 DCAALO CS(=O)(=O)CCCNC(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000050173048 395837165 /nfs/dbraw/zinc/83/71/65/395837165.db2.gz FJAXWQVTKNBHDP-UHFFFAOYSA-N 1 2 308.363 0.432 50 0 DCAALO COc1c(C)c[nH+]c(CNC(=O)[C@H](C)S(C)(=O)=O)c1C ZINC000050448155 395838755 /nfs/dbraw/zinc/83/87/55/395838755.db2.gz KHIPFEQBHNRNDX-JTQLQIEISA-N 1 2 300.380 0.756 50 0 DCAALO CC(C)Cn1c[nH+]cc1CNC(=O)[C@H](C)NS(C)(=O)=O ZINC000223086193 395854558 /nfs/dbraw/zinc/85/45/58/395854558.db2.gz BFMYWTMXAJVAHF-JTQLQIEISA-N 1 2 302.400 0.093 50 0 DCAALO Cc1cnn(CC(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)c1 ZINC000223579192 395855733 /nfs/dbraw/zinc/85/57/33/395855733.db2.gz ADGHOSNAINAJLU-OAHLLOKOSA-N 1 2 306.410 0.905 50 0 DCAALO CCN1C[C@H](C(=O)N2CC[NH+](Cc3cccnc3)CC2)CC1=O ZINC000047431712 395792240 /nfs/dbraw/zinc/79/22/40/395792240.db2.gz XFVANGVBBYXBNQ-OAHLLOKOSA-N 1 2 316.405 0.594 50 0 DCAALO CC[C@@H](C(=O)N1CC[NH+](CCn2cncn2)CC1)n1cccn1 ZINC000244873305 395926059 /nfs/dbraw/zinc/92/60/59/395926059.db2.gz WNWAJUTWAPAGPK-AWEZNQCLSA-N 1 2 317.397 0.270 50 0 DCAALO O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCn1cc[nH+]c1 ZINC000052902611 395872991 /nfs/dbraw/zinc/87/29/91/395872991.db2.gz UDGVFFGYYQENIG-UHFFFAOYSA-N 1 2 323.356 0.923 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1cccc(F)c1 ZINC000229499219 395874664 /nfs/dbraw/zinc/87/46/64/395874664.db2.gz LGJGNHDFNJZDTB-HUUCEWRRSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1cccc(F)c1 ZINC000229499219 395874665 /nfs/dbraw/zinc/87/46/65/395874665.db2.gz LGJGNHDFNJZDTB-HUUCEWRRSA-N 1 2 306.341 0.852 50 0 DCAALO O=[S@](CC[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccccc1 ZINC000229499137 395874695 /nfs/dbraw/zinc/87/46/95/395874695.db2.gz LHCXILIVVDTNIW-JLCFBVMHSA-N 1 2 320.418 0.787 50 0 DCAALO O=[S@](CC[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccccc1 ZINC000229499137 395874697 /nfs/dbraw/zinc/87/46/97/395874697.db2.gz LHCXILIVVDTNIW-JLCFBVMHSA-N 1 2 320.418 0.787 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)N1CCN(c2ncccn2)CC1 ZINC000053509999 395884991 /nfs/dbraw/zinc/88/49/91/395884991.db2.gz GGPFUJRCLFGBEC-UHFFFAOYSA-N 1 2 315.381 0.595 50 0 DCAALO CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2O)CC1 ZINC000058143787 395951793 /nfs/dbraw/zinc/95/17/93/395951793.db2.gz UAXILTNMCOHQQY-NSHDSACASA-N 1 2 306.366 0.358 50 0 DCAALO O=C(Cn1cnnn1)N1CCCn2cc[nH+]c2[C@H]1c1ccccc1 ZINC000257174701 396034051 /nfs/dbraw/zinc/03/40/51/396034051.db2.gz JSOSPGNYCGHAPA-OAHLLOKOSA-N 1 2 323.360 0.892 50 0 DCAALO CN1C[C@@]2(CCN(C(=O)C[N@H+](C)Cc3ccncc3)C2)OC1=O ZINC000252482746 396019809 /nfs/dbraw/zinc/01/98/09/396019809.db2.gz DMUWDAZIIMDMCU-MRXNPFEDSA-N 1 2 318.377 0.567 50 0 DCAALO CN1C[C@@]2(CCN(C(=O)C[N@@H+](C)Cc3ccncc3)C2)OC1=O ZINC000252482746 396019813 /nfs/dbraw/zinc/01/98/13/396019813.db2.gz DMUWDAZIIMDMCU-MRXNPFEDSA-N 1 2 318.377 0.567 50 0 DCAALO O=C(C[NH+]1CCSCC1)NC1CCC2(CC1)OCCO2 ZINC000069703547 396087685 /nfs/dbraw/zinc/08/76/85/396087685.db2.gz JEVHLEQFFCPDBP-UHFFFAOYSA-N 1 2 300.424 0.837 50 0 DCAALO O=C(NCc1ccco1)N1CC[NH+](C[C@@H]2COCCO2)CC1 ZINC000069971627 396097194 /nfs/dbraw/zinc/09/71/94/396097194.db2.gz ZPSWCXHFSIAABX-CQSZACIVSA-N 1 2 309.366 0.522 50 0 DCAALO CCS(=O)(=O)N1CCN(c2ccc(-n3cc[nH+]c3)nn2)CC1 ZINC000070641102 396102726 /nfs/dbraw/zinc/10/27/26/396102726.db2.gz ITODWIVPZNWASE-UHFFFAOYSA-N 1 2 322.394 0.134 50 0 DCAALO Cc1ccc(-c2ccnc(N[C@H](C(N)=O)[C@@H](C)O)n2)c(C)[nH+]1 ZINC000071422372 396113785 /nfs/dbraw/zinc/11/37/85/396113785.db2.gz OOVBTSPEGYTTOA-MFKMUULPSA-N 1 2 301.350 0.802 50 0 DCAALO O=C(C[N@@H+]1CCCC[C@H]1Cn1cncn1)Nc1nncs1 ZINC000071876372 396121076 /nfs/dbraw/zinc/12/10/76/396121076.db2.gz MNZBPYGTBWHFAB-JTQLQIEISA-N 1 2 307.383 0.623 50 0 DCAALO O=C(C[N@H+]1CCCC[C@H]1Cn1cncn1)Nc1nncs1 ZINC000071876372 396121079 /nfs/dbraw/zinc/12/10/79/396121079.db2.gz MNZBPYGTBWHFAB-JTQLQIEISA-N 1 2 307.383 0.623 50 0 DCAALO COCCc1noc(C[N@@H+]2CCCC[C@H]2Cn2cncn2)n1 ZINC000071876465 396121663 /nfs/dbraw/zinc/12/16/63/396121663.db2.gz KRNLAHLLADRISS-LBPRGKRZSA-N 1 2 306.370 0.905 50 0 DCAALO COCCc1noc(C[N@H+]2CCCC[C@H]2Cn2cncn2)n1 ZINC000071876465 396121667 /nfs/dbraw/zinc/12/16/67/396121667.db2.gz KRNLAHLLADRISS-LBPRGKRZSA-N 1 2 306.370 0.905 50 0 DCAALO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1Cc1nnnn1C1CC1 ZINC000071880450 396122779 /nfs/dbraw/zinc/12/27/79/396122779.db2.gz KADXUSLSNZCQPB-UONOGXRCSA-N 1 2 304.398 0.983 50 0 DCAALO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@H+]1Cc1nnnn1C1CC1 ZINC000071880450 396122783 /nfs/dbraw/zinc/12/27/83/396122783.db2.gz KADXUSLSNZCQPB-UONOGXRCSA-N 1 2 304.398 0.983 50 0 DCAALO CC(C)COC[C@@H](C)NC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000071897754 396124551 /nfs/dbraw/zinc/12/45/51/396124551.db2.gz KGMCOPBFPGSCQL-KGLIPLIRSA-N 1 2 300.447 0.593 50 0 DCAALO CC(C)COC[C@@H](C)NC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000071897754 396124554 /nfs/dbraw/zinc/12/45/54/396124554.db2.gz KGMCOPBFPGSCQL-KGLIPLIRSA-N 1 2 300.447 0.593 50 0 DCAALO COc1c([C@@H]2CCC[N@@H+]2CCS(C)(=O)=O)c(C)nn1C ZINC000072253988 396128263 /nfs/dbraw/zinc/12/82/63/396128263.db2.gz QEEQXYMKBLQNIY-NSHDSACASA-N 1 2 301.412 0.919 50 0 DCAALO COc1c([C@@H]2CCC[N@H+]2CCS(C)(=O)=O)c(C)nn1C ZINC000072253988 396128265 /nfs/dbraw/zinc/12/82/65/396128265.db2.gz QEEQXYMKBLQNIY-NSHDSACASA-N 1 2 301.412 0.919 50 0 DCAALO C[C@H]1C[N@H+](CCCS(C)(=O)=O)CCN1Cc1nccn1C ZINC000069442866 396078804 /nfs/dbraw/zinc/07/88/04/396078804.db2.gz GRHBPVZMAWRCDE-ZDUSSCGKSA-N 1 2 314.455 0.361 50 0 DCAALO C[C@H]1C[N@@H+](CCCS(C)(=O)=O)CCN1Cc1nccn1C ZINC000069442866 396078806 /nfs/dbraw/zinc/07/88/06/396078806.db2.gz GRHBPVZMAWRCDE-ZDUSSCGKSA-N 1 2 314.455 0.361 50 0 DCAALO Cc1cnn(C[C@@H]2CN(c3[nH+]cnc4c3cnn4C)CCO2)c1 ZINC000069451470 396078987 /nfs/dbraw/zinc/07/89/87/396078987.db2.gz DIXCSVBAFMFCDE-LBPRGKRZSA-N 1 2 313.365 0.774 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(Cc2nnc(C3CC3)o2)CC1 ZINC000069632822 396085650 /nfs/dbraw/zinc/08/56/50/396085650.db2.gz ZSUUXZRHHINNCA-UHFFFAOYSA-N 1 2 302.382 0.998 50 0 DCAALO CS(=O)(=O)CCC(=O)N1CC[NH+](CCc2ccccc2)CC1 ZINC000075518612 396180942 /nfs/dbraw/zinc/18/09/42/396180942.db2.gz DYEPNZKUYAKJBB-UHFFFAOYSA-N 1 2 324.446 0.808 50 0 DCAALO C[C@H](CN1CCCC1=O)NC(=O)[C@H]1COCC[N@@H+]1C1CCCC1 ZINC000192190497 396430129 /nfs/dbraw/zinc/43/01/29/396430129.db2.gz XZXFZZPDFXFUHJ-UKRRQHHQSA-N 1 2 323.437 0.757 50 0 DCAALO C[C@H](CN1CCCC1=O)NC(=O)[C@H]1COCC[N@H+]1C1CCCC1 ZINC000192190497 396430130 /nfs/dbraw/zinc/43/01/30/396430130.db2.gz XZXFZZPDFXFUHJ-UKRRQHHQSA-N 1 2 323.437 0.757 50 0 DCAALO CN(C)c1noc(C[N@@H+]2CCCN(c3cccnn3)CC2)n1 ZINC000192711414 396435733 /nfs/dbraw/zinc/43/57/33/396435733.db2.gz OIHUMYMRCYKNQE-UHFFFAOYSA-N 1 2 303.370 0.638 50 0 DCAALO CN(C)c1noc(C[N@H+]2CCCN(c3cccnn3)CC2)n1 ZINC000192711414 396435734 /nfs/dbraw/zinc/43/57/34/396435734.db2.gz OIHUMYMRCYKNQE-UHFFFAOYSA-N 1 2 303.370 0.638 50 0 DCAALO CN(C)S(=O)(=O)CC[N@@H+]1CCC[C@](O)(C(F)(F)F)C1 ZINC000407950242 289243309 /nfs/dbraw/zinc/24/33/09/289243309.db2.gz JECXEQDPRBLQIP-SECBINFHSA-N 1 2 304.334 0.267 50 0 DCAALO CN(C)S(=O)(=O)CC[N@H+]1CCC[C@](O)(C(F)(F)F)C1 ZINC000407950242 289243312 /nfs/dbraw/zinc/24/33/12/289243312.db2.gz JECXEQDPRBLQIP-SECBINFHSA-N 1 2 304.334 0.267 50 0 DCAALO CC[C@@H]1CN(S(=O)(=O)[C@H]2CCOC2)C[C@@H]1[NH+]1CCOCC1 ZINC000330291782 159157618 /nfs/dbraw/zinc/15/76/18/159157618.db2.gz CYJMOMVIIGHYFL-RDBSUJKOSA-N 1 2 318.439 0.148 50 0 DCAALO C[C@@H]1CCN(c2cc(N3CC[C@H](C)[C@H](O)C3)nc[nH+]2)C[C@@H]1O ZINC000128994614 196010711 /nfs/dbraw/zinc/01/07/11/196010711.db2.gz RXJJRYAHUHAZLE-LVEBTZEWSA-N 1 2 306.410 0.891 50 0 DCAALO C[C@@H]1CCN(c2cc(N3CC[C@H](C)[C@H](O)C3)[nH+]cn2)C[C@@H]1O ZINC000128994614 196010714 /nfs/dbraw/zinc/01/07/14/196010714.db2.gz RXJJRYAHUHAZLE-LVEBTZEWSA-N 1 2 306.410 0.891 50 0 DCAALO CNC(=O)C[NH+]1CCC(NC(=O)c2ccc(C(C)=O)s2)CC1 ZINC000025231882 415162491 /nfs/dbraw/zinc/16/24/91/415162491.db2.gz LEIJGNJCYLOYHV-UHFFFAOYSA-N 1 2 323.418 0.891 50 0 DCAALO CN1CC[C@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)CC1=O ZINC000044336613 415219341 /nfs/dbraw/zinc/21/93/41/415219341.db2.gz MEPMLRPDPHQFRG-AWEZNQCLSA-N 1 2 316.405 0.594 50 0 DCAALO CCNC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000045165520 415242813 /nfs/dbraw/zinc/24/28/13/415242813.db2.gz AAYZVMXOAUUVJF-UHFFFAOYSA-N 1 2 311.407 0.372 50 0 DCAALO C[C@@H]1CNc2[nH+]cnc(N3CCN(S(C)(=O)=O)CC3)c2C1 ZINC000046087812 415257107 /nfs/dbraw/zinc/25/71/07/415257107.db2.gz RPAWNUYNRCJDOH-JTQLQIEISA-N 1 2 311.411 0.162 50 0 DCAALO C[C@@H]1CNc2nc[nH+]c(N3CCN(S(C)(=O)=O)CC3)c2C1 ZINC000046087812 415257117 /nfs/dbraw/zinc/25/71/17/415257117.db2.gz RPAWNUYNRCJDOH-JTQLQIEISA-N 1 2 311.411 0.162 50 0 DCAALO Cc1cc(C(=O)NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)no1 ZINC000044916325 415232252 /nfs/dbraw/zinc/23/22/52/415232252.db2.gz HGQQYMZWOJBROP-GXTWGEPZSA-N 1 2 309.366 0.450 50 0 DCAALO CN(C(=O)c1ccnc(-n2cc[nH+]c2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000048224351 415286300 /nfs/dbraw/zinc/28/63/00/415286300.db2.gz FEJALDUBHKGUMI-GFCCVEGCSA-N 1 2 320.374 0.526 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3[nH]c(C)nc32)C[N@@H+]1C ZINC000067789114 415384899 /nfs/dbraw/zinc/38/48/99/415384899.db2.gz IFMPYCAGDMHRFW-GWCFXTLKSA-N 1 2 316.361 0.847 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3[nH]c(C)nc32)C[N@H+]1C ZINC000067789114 415384908 /nfs/dbraw/zinc/38/49/08/415384908.db2.gz IFMPYCAGDMHRFW-GWCFXTLKSA-N 1 2 316.361 0.847 50 0 DCAALO CC[C@H]1CN(C(=O)c2nccnc2N)C[C@@H]1[NH+]1CCOCC1 ZINC000084735959 415502219 /nfs/dbraw/zinc/50/22/19/415502219.db2.gz ZTWHLODCEUEELM-RYUDHWBXSA-N 1 2 305.382 0.242 50 0 DCAALO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2[nH+]ccn2c1 ZINC000092028631 415538999 /nfs/dbraw/zinc/53/89/99/415538999.db2.gz QIJRZSRDVOAMQY-AWEZNQCLSA-N 1 2 324.340 0.866 50 0 DCAALO NC(=O)N1CCC[C@H]1COC(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000095942877 415564344 /nfs/dbraw/zinc/56/43/44/415564344.db2.gz WTYVASMMXVDOIO-LBPRGKRZSA-N 1 2 315.333 0.967 50 0 DCAALO CN(C)c1ccnc(NC(=O)NCC(C)(C)[NH+]2CCOCC2)n1 ZINC000095996407 415567518 /nfs/dbraw/zinc/56/75/18/415567518.db2.gz GUMATLZYEWZVMZ-UHFFFAOYSA-N 1 2 322.413 0.775 50 0 DCAALO CCS(=O)(=O)NC1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000097123750 415585870 /nfs/dbraw/zinc/58/58/70/415585870.db2.gz PWVDWBVQSCSWJR-UHFFFAOYSA-N 1 2 324.410 0.271 50 0 DCAALO CC(C)C[N@H+](CC(N)=O)CC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000230168587 416328089 /nfs/dbraw/zinc/32/80/89/416328089.db2.gz HDKRPAJVMVINFZ-KGLIPLIRSA-N 1 2 311.426 0.600 50 0 DCAALO CC(C)C[N@@H+](CC(N)=O)CC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000230168587 416328090 /nfs/dbraw/zinc/32/80/90/416328090.db2.gz HDKRPAJVMVINFZ-KGLIPLIRSA-N 1 2 311.426 0.600 50 0 DCAALO Cc1cc(NC(=O)C2CN(c3cc(-n4cc[nH+]c4)ncn3)C2)n[nH]1 ZINC000575609763 417541740 /nfs/dbraw/zinc/54/17/40/417541740.db2.gz PROMEWNJGQMJQG-UHFFFAOYSA-N 1 2 324.348 0.769 50 0 DCAALO CC(C)(C[NH+]1CCOCC1)NC(=O)c1ccc(C(N)=O)cc1 ZINC000413971337 262230432 /nfs/dbraw/zinc/23/04/32/262230432.db2.gz ZJLWAXAREYZNQN-UHFFFAOYSA-N 1 2 305.378 0.626 50 0 DCAALO COC(=O)[C@@H]1Cc2[nH]c[nH+]c2CN1C(=O)c1ccc(OC)o1 ZINC000020109917 277109988 /nfs/dbraw/zinc/10/99/88/277109988.db2.gz IKMFUKBECAPUGN-JTQLQIEISA-N 1 2 305.290 0.751 50 0 DCAALO COC(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1C(=O)c1ccc(OC)o1 ZINC000020109917 277109990 /nfs/dbraw/zinc/10/99/90/277109990.db2.gz IKMFUKBECAPUGN-JTQLQIEISA-N 1 2 305.290 0.751 50 0 DCAALO CC(C)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000373740097 277492052 /nfs/dbraw/zinc/49/20/52/277492052.db2.gz DQPXDFGXUPUONT-OLZOCXBDSA-N 1 2 304.394 0.819 50 0 DCAALO C[NH+](C)[C@@H](C(=O)N1CC(N2CCOCC2)C1)c1ccccc1F ZINC000092038962 289271124 /nfs/dbraw/zinc/27/11/24/289271124.db2.gz GLSXMUPTWNOXLC-MRXNPFEDSA-N 1 2 321.396 0.971 50 0 DCAALO COc1cc(OC)c(C[N@@H+]2CC[C@@H]([NH3+])[C@@H](OC)C2)c(C(=O)[O-])c1 ZINC000071760886 295006037 /nfs/dbraw/zinc/00/60/37/295006037.db2.gz UQOVISXNANEJCR-HIFRSBDPSA-N 1 2 324.377 0.950 50 0 DCAALO COc1cc(OC)c(C[N@H+]2CC[C@@H]([NH3+])[C@@H](OC)C2)c(C(=O)[O-])c1 ZINC000071760886 295006042 /nfs/dbraw/zinc/00/60/42/295006042.db2.gz UQOVISXNANEJCR-HIFRSBDPSA-N 1 2 324.377 0.950 50 0 DCAALO COc1ccccc1[C@@H](C)[N@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000065549209 295380428 /nfs/dbraw/zinc/38/04/28/295380428.db2.gz LNYGYQFYQMPYET-GFCCVEGCSA-N 1 2 305.378 0.646 50 0 DCAALO COc1ccccc1[C@@H](C)[N@@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000065549209 295380432 /nfs/dbraw/zinc/38/04/32/295380432.db2.gz LNYGYQFYQMPYET-GFCCVEGCSA-N 1 2 305.378 0.646 50 0 DCAALO O=C(Cn1cc[nH+]c1-c1ccccc1)N1CCOC[C@@H](O)C1 ZINC000077299954 545679102 /nfs/dbraw/zinc/67/91/02/545679102.db2.gz DABDMBLIPQMWPQ-AWEZNQCLSA-N 1 2 301.346 0.770 50 0 DCAALO Cc1cnc(CN(C)[C@@H]2CC[N@H+](CCS(C)(=O)=O)C2)o1 ZINC000084258868 545700883 /nfs/dbraw/zinc/70/08/83/545700883.db2.gz UAHBQYDZUSIJFW-GFCCVEGCSA-N 1 2 301.412 0.534 50 0 DCAALO Cc1cnc(CN(C)[C@@H]2CC[N@@H+](CCS(C)(=O)=O)C2)o1 ZINC000084258868 545700891 /nfs/dbraw/zinc/70/08/91/545700891.db2.gz UAHBQYDZUSIJFW-GFCCVEGCSA-N 1 2 301.412 0.534 50 0 DCAALO O=C(NC1CCCC1)[C@@H]1Cc2nc[nH]c2C2(CCOCC2)[NH2+]1 ZINC000675015643 748027071 /nfs/dbraw/zinc/02/70/71/748027071.db2.gz ZKSAJEQPFONNGA-ZDUSSCGKSA-N 1 2 304.394 0.989 50 0 DCAALO O=C(NCCc1nnc[nH]1)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000081763446 192322071 /nfs/dbraw/zinc/32/20/71/192322071.db2.gz PDAREHBOQONBRG-CQSZACIVSA-N 1 2 315.377 0.364 50 0 DCAALO O=C(NCCc1nnc[nH]1)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000081763446 192322074 /nfs/dbraw/zinc/32/20/74/192322074.db2.gz PDAREHBOQONBRG-CQSZACIVSA-N 1 2 315.377 0.364 50 0 DCAALO O=C(NCCc1nc[nH]n1)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000081763446 192322077 /nfs/dbraw/zinc/32/20/77/192322077.db2.gz PDAREHBOQONBRG-CQSZACIVSA-N 1 2 315.377 0.364 50 0 DCAALO O=C(NCCc1nc[nH]n1)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000081763446 192322080 /nfs/dbraw/zinc/32/20/80/192322080.db2.gz PDAREHBOQONBRG-CQSZACIVSA-N 1 2 315.377 0.364 50 0 DCAALO CS(=O)(=O)NCC[N@@H+]1C[C@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000095433946 185363990 /nfs/dbraw/zinc/36/39/90/185363990.db2.gz WKVMRGDVTBQZAA-ZWNOBZJWSA-N 1 2 320.361 0.622 50 0 DCAALO CS(=O)(=O)NCC[N@H+]1C[C@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000095433946 185363991 /nfs/dbraw/zinc/36/39/91/185363991.db2.gz WKVMRGDVTBQZAA-ZWNOBZJWSA-N 1 2 320.361 0.622 50 0 DCAALO CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000095451865 185369288 /nfs/dbraw/zinc/36/92/88/185369288.db2.gz KSJHMKIFSAIGHW-OLZOCXBDSA-N 1 2 313.361 0.912 50 0 DCAALO Cc1cccn2cc(CNS(=O)(=O)N3CCOCC3)[nH+]c12 ZINC000095454382 185369676 /nfs/dbraw/zinc/36/96/76/185369676.db2.gz KYLBJBVJXOUFFK-UHFFFAOYSA-N 1 2 310.379 0.309 50 0 DCAALO C[C@H](CO)NC(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)[nH+]c1 ZINC000229762899 201848557 /nfs/dbraw/zinc/84/85/57/201848557.db2.gz FDDANMLXWDTDRY-AGIUHOORSA-N 1 2 322.409 0.875 50 0 DCAALO CC(C)c1noc(CCNC(=O)c2cn3c(n2)C[NH2+]CC3)n1 ZINC000072134415 191045817 /nfs/dbraw/zinc/04/58/17/191045817.db2.gz JPJPJVKWMLHIHU-UHFFFAOYSA-N 1 2 304.354 0.465 50 0 DCAALO Cn1cc(NC(=O)C[N@H+]2CCC[C@@]3(CN(C)C(=O)O3)C2)cn1 ZINC000072151202 191055601 /nfs/dbraw/zinc/05/56/01/191055601.db2.gz LJNGDVPTWPRCDW-CQSZACIVSA-N 1 2 307.354 0.275 50 0 DCAALO Cn1cc(NC(=O)C[N@@H+]2CCC[C@@]3(CN(C)C(=O)O3)C2)cn1 ZINC000072151202 191055603 /nfs/dbraw/zinc/05/56/03/191055603.db2.gz LJNGDVPTWPRCDW-CQSZACIVSA-N 1 2 307.354 0.275 50 0 DCAALO CCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1 ZINC000072166058 191064937 /nfs/dbraw/zinc/06/49/37/191064937.db2.gz NTCUHAFBKNOFBB-CQSZACIVSA-N 1 2 319.405 0.830 50 0 DCAALO CCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1 ZINC000072166058 191064939 /nfs/dbraw/zinc/06/49/39/191064939.db2.gz NTCUHAFBKNOFBB-CQSZACIVSA-N 1 2 319.405 0.830 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)C2 ZINC000072278935 191100234 /nfs/dbraw/zinc/10/02/34/191100234.db2.gz AWBFEVRWYXSXQQ-NEPJUHHUSA-N 1 2 311.407 0.447 50 0 DCAALO C[C@@H]1CCN(c2cc(N3CC[C@H](C)[C@@H](O)C3)nc[nH+]2)C[C@H]1O ZINC000253370519 186301396 /nfs/dbraw/zinc/30/13/96/186301396.db2.gz RXJJRYAHUHAZLE-KPWCQOOUSA-N 1 2 306.410 0.891 50 0 DCAALO C[C@@H]1CCN(c2cc(N3CC[C@H](C)[C@@H](O)C3)[nH+]cn2)C[C@H]1O ZINC000253370519 186301398 /nfs/dbraw/zinc/30/13/98/186301398.db2.gz RXJJRYAHUHAZLE-KPWCQOOUSA-N 1 2 306.410 0.891 50 0 DCAALO COCCC(=O)N1CCC[C@H](c2nnc(C[NH+](C)C)n2C)C1 ZINC000072425575 191159769 /nfs/dbraw/zinc/15/97/69/191159769.db2.gz BLJOMMUOHNVIHS-LBPRGKRZSA-N 1 2 309.414 0.619 50 0 DCAALO Cc1cccnc1C[NH+]1CCN(C(=O)c2c[nH]c(=O)cn2)CC1 ZINC000072434330 191165711 /nfs/dbraw/zinc/16/57/11/191165711.db2.gz PFYQHQLSPXMWCC-UHFFFAOYSA-N 1 2 313.361 0.431 50 0 DCAALO CC(C)CCn1cccc1C[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000091867097 193120154 /nfs/dbraw/zinc/12/01/54/193120154.db2.gz WMZSZVRFLNDBFM-HNNXBMFYSA-N 1 2 318.421 0.677 50 0 DCAALO CC(C)CCn1cccc1C[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000091867097 193120156 /nfs/dbraw/zinc/12/01/56/193120156.db2.gz WMZSZVRFLNDBFM-HNNXBMFYSA-N 1 2 318.421 0.677 50 0 DCAALO C[N@@H+]1CCc2c(sc3nc(SCC(N)=O)nc(N)c32)C1 ZINC000020357536 182211048 /nfs/dbraw/zinc/21/10/48/182211048.db2.gz BEXCYDGRIFMUEX-UHFFFAOYSA-N 1 2 309.420 0.839 50 0 DCAALO C[N@H+]1CCc2c(sc3nc(SCC(N)=O)nc(N)c32)C1 ZINC000020357536 182211049 /nfs/dbraw/zinc/21/10/49/182211049.db2.gz BEXCYDGRIFMUEX-UHFFFAOYSA-N 1 2 309.420 0.839 50 0 DCAALO COCC[NH+](CCOC)CC(=O)Nc1ccc2c(c1)OCO2 ZINC000023329945 182357120 /nfs/dbraw/zinc/35/71/20/182357120.db2.gz PEDYDKBMEWFKLE-UHFFFAOYSA-N 1 2 310.350 0.949 50 0 DCAALO NC(=O)NC(=O)C[N@@H+]1CCCN(Cc2ccc(F)cc2)CC1 ZINC000024245164 182377919 /nfs/dbraw/zinc/37/79/19/182377919.db2.gz VDKDLUNHGFJNSL-UHFFFAOYSA-N 1 2 308.357 0.528 50 0 DCAALO NC(=O)NC(=O)C[N@H+]1CCCN(Cc2ccc(F)cc2)CC1 ZINC000024245164 182377922 /nfs/dbraw/zinc/37/79/22/182377922.db2.gz VDKDLUNHGFJNSL-UHFFFAOYSA-N 1 2 308.357 0.528 50 0 DCAALO C[N@@H+]1CCc2nc(NC(=O)CCSCC(N)=O)sc2C1 ZINC000040497882 183081723 /nfs/dbraw/zinc/08/17/23/183081723.db2.gz CIPBXYZENLXGAW-UHFFFAOYSA-N 1 2 314.436 0.678 50 0 DCAALO C[N@H+]1CCc2nc(NC(=O)CCSCC(N)=O)sc2C1 ZINC000040497882 183081727 /nfs/dbraw/zinc/08/17/27/183081727.db2.gz CIPBXYZENLXGAW-UHFFFAOYSA-N 1 2 314.436 0.678 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000040525146 183092097 /nfs/dbraw/zinc/09/20/97/183092097.db2.gz PQCICDZBKXASBM-GFCCVEGCSA-N 1 2 302.378 0.775 50 0 DCAALO Cc1cccc(C(=O)NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)n1 ZINC000042394926 183263151 /nfs/dbraw/zinc/26/31/51/183263151.db2.gz YTJGJEVGDSNWBM-ZBFHGGJFSA-N 1 2 319.405 0.857 50 0 DCAALO O=C(C[N@@H+]1CCNC(=O)CC1)NCC1(c2ccccc2)CC1 ZINC000042570253 183285637 /nfs/dbraw/zinc/28/56/37/183285637.db2.gz FNGWOEJTPKCUAE-UHFFFAOYSA-N 1 2 301.390 0.656 50 0 DCAALO O=C(C[N@H+]1CCNC(=O)CC1)NCC1(c2ccccc2)CC1 ZINC000042570253 183285640 /nfs/dbraw/zinc/28/56/40/183285640.db2.gz FNGWOEJTPKCUAE-UHFFFAOYSA-N 1 2 301.390 0.656 50 0 DCAALO Cc1nn(C[C@H](O)C[NH+]2CCOCC2)c(=O)c2ccccc12 ZINC000042755870 183305195 /nfs/dbraw/zinc/30/51/95/183305195.db2.gz ZFGTUUIAGSZCAR-CYBMUJFWSA-N 1 2 303.362 0.398 50 0 DCAALO CN(Cc1ccc2c(c1)OCO2)C(=O)NCC[NH+]1CCOCC1 ZINC000042952008 183320791 /nfs/dbraw/zinc/32/07/91/183320791.db2.gz ZRAIUBDWLVSYBG-UHFFFAOYSA-N 1 2 321.377 0.889 50 0 DCAALO COc1ccccc1[C@H](O)CNC(=O)NCCn1cc[nH+]c1 ZINC000043311125 183354229 /nfs/dbraw/zinc/35/42/29/183354229.db2.gz OSXDPWJMUNQSGO-CYBMUJFWSA-N 1 2 304.350 0.925 50 0 DCAALO CC(C)N1C(=O)CN(C[NH+]2CCC(NC(=O)C3CC3)CC2)C1=O ZINC000058171817 184084405 /nfs/dbraw/zinc/08/44/05/184084405.db2.gz QNMMUCCIRAXLAE-UHFFFAOYSA-N 1 2 322.409 0.607 50 0 DCAALO C[C@H](Cn1cccn1)NC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000065453117 184346972 /nfs/dbraw/zinc/34/69/72/184346972.db2.gz SQPJBRKZCUWNDS-CYBMUJFWSA-N 1 2 309.414 0.682 50 0 DCAALO CC(C)C[C@H]([NH2+]CC(=O)Nc1cnccn1)c1ncnn1C ZINC000065493209 184354424 /nfs/dbraw/zinc/35/44/24/184354424.db2.gz NUQNULVVMLVFTL-NSHDSACASA-N 1 2 303.370 0.921 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)c2n[nH]c3ccccc32)CC1 ZINC000065514790 184358114 /nfs/dbraw/zinc/35/81/14/184358114.db2.gz UKCRXGWZJPTGRO-UHFFFAOYSA-N 1 2 301.350 0.196 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)c2n[nH]c3ccccc32)CC1 ZINC000065514790 184358116 /nfs/dbraw/zinc/35/81/16/184358116.db2.gz UKCRXGWZJPTGRO-UHFFFAOYSA-N 1 2 301.350 0.196 50 0 DCAALO COc1ncccc1C(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000106030735 257273018 /nfs/dbraw/zinc/27/30/18/257273018.db2.gz CDVPAICUCDUIIK-UHFFFAOYSA-N 1 2 315.377 0.782 50 0 DCAALO Cc1cc(=O)c(C(=O)NCC(C)(C)[NH+]2CCOCC2)cn1C ZINC000426551030 257246739 /nfs/dbraw/zinc/24/67/39/257246739.db2.gz FOXNMCNXFZUCEU-UHFFFAOYSA-N 1 2 307.394 0.534 50 0 DCAALO CSCCC(=O)N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O ZINC000426493157 257248269 /nfs/dbraw/zinc/24/82/69/257248269.db2.gz JMNWUYYHSWBJOF-VXGBXAGGSA-N 1 2 315.464 0.948 50 0 DCAALO CSCCC(=O)N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O ZINC000426493157 257248270 /nfs/dbraw/zinc/24/82/70/257248270.db2.gz JMNWUYYHSWBJOF-VXGBXAGGSA-N 1 2 315.464 0.948 50 0 DCAALO Cc1[nH]c(C(=O)NCC[C@H]2CCCCN2S(C)(=O)=O)c[nH+]1 ZINC000426440382 257250333 /nfs/dbraw/zinc/25/03/33/257250333.db2.gz VPSZRQZOLQIBKD-LLVKDONJSA-N 1 2 314.411 0.652 50 0 DCAALO Cn1nccc1C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000012582580 395687925 /nfs/dbraw/zinc/68/79/25/395687925.db2.gz XXFISCCBTILAJG-UHFFFAOYSA-N 1 2 301.350 0.582 50 0 DCAALO O=C1C[N@H+](C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CCN1 ZINC000012875842 395688191 /nfs/dbraw/zinc/68/81/91/395688191.db2.gz UNLZBCJIGFPMQN-GDBMZVCRSA-N 1 2 304.390 0.873 50 0 DCAALO O=C1C[N@@H+](C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CCN1 ZINC000012875842 395688192 /nfs/dbraw/zinc/68/81/92/395688192.db2.gz UNLZBCJIGFPMQN-GDBMZVCRSA-N 1 2 304.390 0.873 50 0 DCAALO C[C@@H](C(N)=O)[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000014083234 395689066 /nfs/dbraw/zinc/68/90/66/395689066.db2.gz MYTDISHZPPWQHZ-NSHDSACASA-N 1 2 311.407 0.303 50 0 DCAALO CC(NCC[NH+](C)C)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000020359644 395691264 /nfs/dbraw/zinc/69/12/64/395691264.db2.gz JUQSNLHMUPRSLX-ACCUITESSA-N 1 2 316.361 0.695 50 0 DCAALO C[C@H](C(=O)NCc1ccc[nH+]c1N1CCOCC1)n1cncn1 ZINC000029957729 395701120 /nfs/dbraw/zinc/70/11/20/395701120.db2.gz UCUGNTDYZYOBSH-GFCCVEGCSA-N 1 2 316.365 0.387 50 0 DCAALO O=C(C[N@@H+]1CCC[C@@H]1C(=O)NCc1ccco1)N1CCOCC1 ZINC000032804083 395713793 /nfs/dbraw/zinc/71/37/93/395713793.db2.gz YUWBQSXPBFBIJT-CQSZACIVSA-N 1 2 321.377 0.219 50 0 DCAALO O=C(C[N@H+]1CCC[C@@H]1C(=O)NCc1ccco1)N1CCOCC1 ZINC000032804083 395713794 /nfs/dbraw/zinc/71/37/94/395713794.db2.gz YUWBQSXPBFBIJT-CQSZACIVSA-N 1 2 321.377 0.219 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1 ZINC000036067658 395721900 /nfs/dbraw/zinc/72/19/00/395721900.db2.gz HJPIFEZLHLTCHW-UHFFFAOYSA-N 1 2 308.359 0.729 50 0 DCAALO CC(=O)N1CC[NH+]([C@H](C)C(=O)NCCc2cccs2)CC1 ZINC000036390170 395723459 /nfs/dbraw/zinc/72/34/59/395723459.db2.gz MBBMNGZUFLCMFV-GFCCVEGCSA-N 1 2 309.435 0.959 50 0 DCAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(Cc2nc(C3CC3)no2)CC1 ZINC000029436009 395698095 /nfs/dbraw/zinc/69/80/95/395698095.db2.gz JZAAMFZRJUZOGD-LLVKDONJSA-N 1 2 319.409 0.732 50 0 DCAALO CCc1nc(C[N@@H+]2CCC[C@H]([C@@]3(C)NC(=O)N(C)C3=O)C2)no1 ZINC000095402592 395740427 /nfs/dbraw/zinc/74/04/27/395740427.db2.gz QRTYIDNOGKTQPB-ZUZCIYMTSA-N 1 2 321.381 0.784 50 0 DCAALO CCc1nc(C[N@H+]2CCC[C@H]([C@@]3(C)NC(=O)N(C)C3=O)C2)no1 ZINC000095402592 395740430 /nfs/dbraw/zinc/74/04/30/395740430.db2.gz QRTYIDNOGKTQPB-ZUZCIYMTSA-N 1 2 321.381 0.784 50 0 DCAALO O=C(NCc1cc[nH]n1)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000040553491 395734417 /nfs/dbraw/zinc/73/44/17/395734417.db2.gz MTXOUHKPEJQCGB-UHFFFAOYSA-N 1 2 316.365 0.641 50 0 DCAALO CN(Cc1noc(C2CC2)n1)[C@@H]1CC[N@@H+]([C@@H]2CCOC2=O)C1 ZINC000095402318 395740521 /nfs/dbraw/zinc/74/05/21/395740521.db2.gz RWRYHVFMNGPZLZ-VXGBXAGGSA-N 1 2 306.366 0.769 50 0 DCAALO CN(Cc1noc(C2CC2)n1)[C@@H]1CC[N@H+]([C@@H]2CCOC2=O)C1 ZINC000095402318 395740523 /nfs/dbraw/zinc/74/05/23/395740523.db2.gz RWRYHVFMNGPZLZ-VXGBXAGGSA-N 1 2 306.366 0.769 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)[C@@H]1CC(=O)N(CC3CC3)C1)C2 ZINC000097198461 395755740 /nfs/dbraw/zinc/75/57/40/395755740.db2.gz AJSGJWIFTAPWFM-KGLIPLIRSA-N 1 2 316.405 0.881 50 0 DCAALO COC(=O)c1oc(CN2CC[NH+](CC(=O)N(C)C)CC2)cc1C ZINC000046503092 395778006 /nfs/dbraw/zinc/77/80/06/395778006.db2.gz IDTFEPPPEBEEBQ-UHFFFAOYSA-N 1 2 323.393 0.580 50 0 DCAALO COc1c(C)c[nH+]c(CNC(=O)CCNS(C)(=O)=O)c1C ZINC000050771974 395840795 /nfs/dbraw/zinc/84/07/95/395840795.db2.gz BNULJNDDAOIHRV-UHFFFAOYSA-N 1 2 315.395 0.263 50 0 DCAALO Cc1nnc(N2CC[NH+](C[C@@H](O)C(F)(F)F)CC2)nc1C ZINC000225454123 395860539 /nfs/dbraw/zinc/86/05/39/395860539.db2.gz KCEHMYWTGXKQGP-SNVBAGLBSA-N 1 2 305.304 0.534 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(C(=O)C(=O)c2cccnc2)CC1 ZINC000219650702 395846104 /nfs/dbraw/zinc/84/61/04/395846104.db2.gz PLVSXRGSCCJNPR-UHFFFAOYSA-N 1 2 313.361 0.342 50 0 DCAALO O=C(C[N@@H+]1CCO[C@@H]2CCCC[C@H]21)N[C@@H]1CCCCNC1=O ZINC000051996817 395857580 /nfs/dbraw/zinc/85/75/80/395857580.db2.gz VUOSXWINTURMRF-MGPQQGTHSA-N 1 2 309.410 0.415 50 0 DCAALO O=C(C[N@H+]1CCO[C@@H]2CCCC[C@H]21)N[C@@H]1CCCCNC1=O ZINC000051996817 395857581 /nfs/dbraw/zinc/85/75/81/395857581.db2.gz VUOSXWINTURMRF-MGPQQGTHSA-N 1 2 309.410 0.415 50 0 DCAALO C[C@H](CNC(=O)c1cc2ccccc2c(=O)[nH]1)[NH+]1CCOCC1 ZINC000047639066 395798276 /nfs/dbraw/zinc/79/82/76/395798276.db2.gz DSGCGIHPILYXHT-GFCCVEGCSA-N 1 2 315.373 0.979 50 0 DCAALO Cc1ncc(C[N@@H+](C)[C@@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)s1 ZINC000229268467 395873726 /nfs/dbraw/zinc/87/37/26/395873726.db2.gz OZSKXULPROJVOQ-CMPLNLGQSA-N 1 2 324.450 0.996 50 0 DCAALO Cc1ncc(C[N@H+](C)[C@@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)s1 ZINC000229268467 395873728 /nfs/dbraw/zinc/87/37/28/395873728.db2.gz OZSKXULPROJVOQ-CMPLNLGQSA-N 1 2 324.450 0.996 50 0 DCAALO CCOc1cc(N2CCN(Cc3[nH+]ccn3C)CC2)ncn1 ZINC000136043106 395943911 /nfs/dbraw/zinc/94/39/11/395943911.db2.gz VRLOHMNXAHTGIT-UHFFFAOYSA-N 1 2 302.382 0.931 50 0 DCAALO CCN(CC(=O)NC)C(=O)[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000058341828 395953334 /nfs/dbraw/zinc/95/33/34/395953334.db2.gz GEQHHVOVKKTZMG-CYBMUJFWSA-N 1 2 304.394 0.893 50 0 DCAALO CCC[C@@H](NC(N)=O)C(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000143622529 395961363 /nfs/dbraw/zinc/96/13/63/395961363.db2.gz PEOFSNLGFUSERZ-CYBMUJFWSA-N 1 2 308.382 0.761 50 0 DCAALO COCC(=O)N[C@@H]1C[N@H+](Cc2cccc(F)c2F)C[C@H]1CO ZINC000253412509 396027292 /nfs/dbraw/zinc/02/72/92/396027292.db2.gz RFHXPUPKWYPHKF-WCQYABFASA-N 1 2 314.332 0.520 50 0 DCAALO COCC(=O)N[C@@H]1C[N@@H+](Cc2cccc(F)c2F)C[C@H]1CO ZINC000253412509 396027293 /nfs/dbraw/zinc/02/72/93/396027293.db2.gz RFHXPUPKWYPHKF-WCQYABFASA-N 1 2 314.332 0.520 50 0 DCAALO Cc1nnc([C@H]2CCC[N@@H+]2CCn2c(=O)cc(C)[nH]c2=O)[nH]1 ZINC000253537411 396030177 /nfs/dbraw/zinc/03/01/77/396030177.db2.gz WQIXEODHLZUITH-LLVKDONJSA-N 1 2 304.354 0.521 50 0 DCAALO Cc1nnc([C@H]2CCC[N@H+]2CCn2c(=O)cc(C)[nH]c2=O)[nH]1 ZINC000253537411 396030179 /nfs/dbraw/zinc/03/01/79/396030179.db2.gz WQIXEODHLZUITH-LLVKDONJSA-N 1 2 304.354 0.521 50 0 DCAALO OCCn1ncc2c1CN(c1cc(N3CCOCC3)[nH+]cn1)C2 ZINC000067855428 396035922 /nfs/dbraw/zinc/03/59/22/396035922.db2.gz NXROZDDRAJGKSU-UHFFFAOYSA-N 1 2 316.365 0.022 50 0 DCAALO OCCn1ncc2c1CN(c1cc(N3CCOCC3)nc[nH+]1)C2 ZINC000067855428 396035924 /nfs/dbraw/zinc/03/59/24/396035924.db2.gz NXROZDDRAJGKSU-UHFFFAOYSA-N 1 2 316.365 0.022 50 0 DCAALO NC(=O)C[N@@H+]1CCc2onc(-c3ccc4c(c3)OCO4)c2C1 ZINC000067946979 396039500 /nfs/dbraw/zinc/03/95/00/396039500.db2.gz FTGMAYXXYRRBNU-UHFFFAOYSA-N 1 2 301.302 0.914 50 0 DCAALO NC(=O)C[N@H+]1CCc2onc(-c3ccc4c(c3)OCO4)c2C1 ZINC000067946979 396039501 /nfs/dbraw/zinc/03/95/01/396039501.db2.gz FTGMAYXXYRRBNU-UHFFFAOYSA-N 1 2 301.302 0.914 50 0 DCAALO CC/C=C(/C)C(=O)N1CC[NH+](CCN2C(=O)CCC2=O)CC1 ZINC000069699347 396087109 /nfs/dbraw/zinc/08/71/09/396087109.db2.gz WOFJZHCEETVVGF-PQMHYQBVSA-N 1 2 307.394 0.636 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)c(F)c1 ZINC000069814098 396091101 /nfs/dbraw/zinc/09/11/01/396091101.db2.gz HIGJVYURWLLGRM-WFASDCNBSA-N 1 2 324.331 0.991 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)c(F)c1 ZINC000069814098 396091105 /nfs/dbraw/zinc/09/11/05/396091105.db2.gz HIGJVYURWLLGRM-WFASDCNBSA-N 1 2 324.331 0.991 50 0 DCAALO CN(C)S(=O)(=O)CCCN1CCc2c([nH+]cn2C2CC2)C1 ZINC000069874627 396093988 /nfs/dbraw/zinc/09/39/88/396093988.db2.gz HCAIHSUWUDSZKQ-UHFFFAOYSA-N 1 2 312.439 0.858 50 0 DCAALO COC(=O)c1ccc(S(=O)(=O)N(C)Cc2[nH+]ccn2C)o1 ZINC000069951481 396096500 /nfs/dbraw/zinc/09/65/00/396096500.db2.gz ZAHSXGGPICEHCB-UHFFFAOYSA-N 1 2 313.335 0.620 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2cccnc2OC)CC1 ZINC000071881961 396122927 /nfs/dbraw/zinc/12/29/27/396122927.db2.gz UHXTXGOGJTWSJX-CYBMUJFWSA-N 1 2 323.393 0.245 50 0 DCAALO C[C@@H](NC(=O)C[N@@H+]1CCc2nn(C)c(=O)cc2C1)c1ccco1 ZINC000072302371 396130633 /nfs/dbraw/zinc/13/06/33/396130633.db2.gz MFAQLNGKQZCONP-LLVKDONJSA-N 1 2 316.361 0.609 50 0 DCAALO C[C@@H](NC(=O)C[N@H+]1CCc2nn(C)c(=O)cc2C1)c1ccco1 ZINC000072302371 396130635 /nfs/dbraw/zinc/13/06/35/396130635.db2.gz MFAQLNGKQZCONP-LLVKDONJSA-N 1 2 316.361 0.609 50 0 DCAALO CCc1noc([C@@H](C)N2CC[NH+](CCn3cncn3)CC2)n1 ZINC000069443395 396078558 /nfs/dbraw/zinc/07/85/58/396078558.db2.gz XVXGDJYHXDMLRG-GFCCVEGCSA-N 1 2 305.386 0.602 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)NC(=O)NCc1ccccc1 ZINC000069454348 396078968 /nfs/dbraw/zinc/07/89/68/396078968.db2.gz KTMORYAQZPTEHW-ZDUSSCGKSA-N 1 2 318.377 0.223 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)NC(=O)NCc1ccccc1 ZINC000069454348 396078971 /nfs/dbraw/zinc/07/89/71/396078971.db2.gz KTMORYAQZPTEHW-ZDUSSCGKSA-N 1 2 318.377 0.223 50 0 DCAALO CCc1noc([C@H](C)N2CC[NH+](CCn3cncn3)CC2)n1 ZINC000069443400 396079001 /nfs/dbraw/zinc/07/90/01/396079001.db2.gz XVXGDJYHXDMLRG-LBPRGKRZSA-N 1 2 305.386 0.602 50 0 DCAALO CCc1nnc2n1CC[N@@H+](Cc1cc(=O)n3ccccc3n1)C2 ZINC000069493105 396080361 /nfs/dbraw/zinc/08/03/61/396080361.db2.gz BZQKBWZUKYZOOL-UHFFFAOYSA-N 1 2 310.361 0.864 50 0 DCAALO CCc1nnc2n1CC[N@H+](Cc1cc(=O)n3ccccc3n1)C2 ZINC000069493105 396080363 /nfs/dbraw/zinc/08/03/63/396080363.db2.gz BZQKBWZUKYZOOL-UHFFFAOYSA-N 1 2 310.361 0.864 50 0 DCAALO Cc1ncc2c(n1)C[N@H+](C[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1)CC2 ZINC000069492721 396080563 /nfs/dbraw/zinc/08/05/63/396080563.db2.gz MMOWEBQMCXWBDY-ZENOOKHLSA-N 1 2 320.437 0.613 50 0 DCAALO Cc1ncc2c(n1)C[N@@H+](C[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1)CC2 ZINC000069492721 396080565 /nfs/dbraw/zinc/08/05/65/396080565.db2.gz MMOWEBQMCXWBDY-ZENOOKHLSA-N 1 2 320.437 0.613 50 0 DCAALO Cc1cc(NC(=O)C[NH+]2CCC(N3CCN(C)C3=O)CC2)on1 ZINC000075604091 396182519 /nfs/dbraw/zinc/18/25/19/396182519.db2.gz JBSAFDHBNXSPND-UHFFFAOYSA-N 1 2 321.381 0.753 50 0 DCAALO CCCc1nnc([C@@H]2CN(C(=O)C[N@H+](C)C3CC3)CCO2)[nH]1 ZINC000078894327 396257208 /nfs/dbraw/zinc/25/72/08/396257208.db2.gz YNOPVGXNFMEACX-LBPRGKRZSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1nnc([C@@H]2CN(C(=O)C[N@@H+](C)C3CC3)CCO2)[nH]1 ZINC000078894327 396257211 /nfs/dbraw/zinc/25/72/11/396257211.db2.gz YNOPVGXNFMEACX-LBPRGKRZSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1nc([C@@H]2CN(C(=O)C[N@H+](C)C3CC3)CCO2)n[nH]1 ZINC000078894327 396257215 /nfs/dbraw/zinc/25/72/15/396257215.db2.gz YNOPVGXNFMEACX-LBPRGKRZSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1nc([C@@H]2CN(C(=O)C[N@@H+](C)C3CC3)CCO2)n[nH]1 ZINC000078894327 396257219 /nfs/dbraw/zinc/25/72/19/396257219.db2.gz YNOPVGXNFMEACX-LBPRGKRZSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1n[nH]c([C@@H]2CN(C(=O)C[N@H+](C)C3CC3)CCO2)n1 ZINC000078894327 396257222 /nfs/dbraw/zinc/25/72/22/396257222.db2.gz YNOPVGXNFMEACX-LBPRGKRZSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1n[nH]c([C@@H]2CN(C(=O)C[N@@H+](C)C3CC3)CCO2)n1 ZINC000078894327 396257225 /nfs/dbraw/zinc/25/72/25/396257225.db2.gz YNOPVGXNFMEACX-LBPRGKRZSA-N 1 2 307.398 0.751 50 0 DCAALO Cn1c2ccccc2nc1N1CCO[C@H](C[N@H+](C)CC(N)=O)C1 ZINC000282232361 396274167 /nfs/dbraw/zinc/27/41/67/396274167.db2.gz LFBYSFSDFOKPJR-GFCCVEGCSA-N 1 2 317.393 0.196 50 0 DCAALO Cn1c2ccccc2nc1N1CCO[C@H](C[N@@H+](C)CC(N)=O)C1 ZINC000282232361 396274170 /nfs/dbraw/zinc/27/41/70/396274170.db2.gz LFBYSFSDFOKPJR-GFCCVEGCSA-N 1 2 317.393 0.196 50 0 DCAALO Cn1c(C[NH+](C)C)nnc1C1CCN(S(C)(=O)=O)CC1 ZINC000077300642 396218757 /nfs/dbraw/zinc/21/87/57/396218757.db2.gz XLHZKQWWJZXYQV-UHFFFAOYSA-N 1 2 301.416 0.016 50 0 DCAALO CC(C)n1cc(C(=O)N2CC[NH+](CCn3cncn3)CC2)cn1 ZINC000077344220 396219375 /nfs/dbraw/zinc/21/93/75/396219375.db2.gz MMCOUKOHFIVISR-UHFFFAOYSA-N 1 2 317.397 0.514 50 0 DCAALO CN(CC[NH+]1CCOCC1)C(=O)[C@H]1CC(=O)OC12CCCC2 ZINC000584887363 396632035 /nfs/dbraw/zinc/63/20/35/396632035.db2.gz WIYXIPXCBUKUOO-CYBMUJFWSA-N 1 2 310.394 0.653 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@@H+]([C@H]2C[C@H](C)OC2=O)C1 ZINC000299754210 396714054 /nfs/dbraw/zinc/71/40/54/396714054.db2.gz SMHVSYLVBRZBOH-BIMULSAOSA-N 1 2 322.365 0.505 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+]([C@H]2C[C@H](C)OC2=O)C1 ZINC000299754210 396714059 /nfs/dbraw/zinc/71/40/59/396714059.db2.gz SMHVSYLVBRZBOH-BIMULSAOSA-N 1 2 322.365 0.505 50 0 DCAALO CC[C@@H]1CN(S(=O)(=O)[C@@H]2CCOC2)C[C@@H]1[NH+]1CCOCC1 ZINC000330291780 159157354 /nfs/dbraw/zinc/15/73/54/159157354.db2.gz CYJMOMVIIGHYFL-MCIONIFRSA-N 1 2 318.439 0.148 50 0 DCAALO O=C(N[C@H]1CCc2[nH+]c[nH]c2C1)[C@@H]1COCCN1CC(F)F ZINC000332853345 159215365 /nfs/dbraw/zinc/21/53/65/159215365.db2.gz VPAWGERQCVVEMY-CABZTGNLSA-N 1 2 314.336 0.349 50 0 DCAALO O=C(N[C@H]1CCc2[nH]c[nH+]c2C1)[C@@H]1COCCN1CC(F)F ZINC000332853345 159215367 /nfs/dbraw/zinc/21/53/67/159215367.db2.gz VPAWGERQCVVEMY-CABZTGNLSA-N 1 2 314.336 0.349 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)N(C)Cc1ccc(C(=O)N(C)C)[nH]1 ZINC000331252054 287145478 /nfs/dbraw/zinc/14/54/78/287145478.db2.gz UECVPYFEGSFANQ-CYBMUJFWSA-N 1 2 308.426 0.869 50 0 DCAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H](C)c2nc(N)nc(N(C)C)n2)C1 ZINC000027343699 415167167 /nfs/dbraw/zinc/16/71/67/415167167.db2.gz OVLZEPUSHKAOKO-WDEREUQCSA-N 1 2 322.413 0.856 50 0 DCAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H](C)c2nc(N)nc(N(C)C)n2)C1 ZINC000027343699 415167171 /nfs/dbraw/zinc/16/71/71/415167171.db2.gz OVLZEPUSHKAOKO-WDEREUQCSA-N 1 2 322.413 0.856 50 0 DCAALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)Nc1cn[nH]c1 ZINC000044971499 415237788 /nfs/dbraw/zinc/23/77/88/415237788.db2.gz HJFSRRVTAVFUOH-ZDUSSCGKSA-N 1 2 311.411 0.739 50 0 DCAALO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)Cn2[nH]c(=O)ccc2=O)C1 ZINC000044952627 415239574 /nfs/dbraw/zinc/23/95/74/415239574.db2.gz VFDBBCALHWJBOJ-CHWSQXEVSA-N 1 2 322.409 0.433 50 0 DCAALO C[C@@H]1C[N@@H+](CCNC(=O)NCCCn2cccn2)C[C@H](C)O1 ZINC000044953774 415239992 /nfs/dbraw/zinc/23/99/92/415239992.db2.gz QXFFAOMCXKEKEF-OKILXGFUSA-N 1 2 309.414 0.682 50 0 DCAALO C[C@@H]1C[N@H+](CCNC(=O)NCCCn2cccn2)C[C@H](C)O1 ZINC000044953774 415239999 /nfs/dbraw/zinc/23/99/99/415239999.db2.gz QXFFAOMCXKEKEF-OKILXGFUSA-N 1 2 309.414 0.682 50 0 DCAALO C[C@@H](NC(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)C(N)=O ZINC000048235269 415286406 /nfs/dbraw/zinc/28/64/06/415286406.db2.gz FWWNKJHHOXWTPQ-TZMCWYRMSA-N 1 2 320.393 0.060 50 0 DCAALO C[C@@H](NC(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)C(N)=O ZINC000048235269 415286414 /nfs/dbraw/zinc/28/64/14/415286414.db2.gz FWWNKJHHOXWTPQ-TZMCWYRMSA-N 1 2 320.393 0.060 50 0 DCAALO C[C@@]1(C(=O)N2CCC[N@H+](CC(N)=O)CC2)CC1(Cl)Cl ZINC000049090347 415303306 /nfs/dbraw/zinc/30/33/06/415303306.db2.gz MCQQUICKVYHSRU-NSHDSACASA-N 1 2 308.209 0.590 50 0 DCAALO C[C@@]1(C(=O)N2CCC[N@@H+](CC(N)=O)CC2)CC1(Cl)Cl ZINC000049090347 415303321 /nfs/dbraw/zinc/30/33/21/415303321.db2.gz MCQQUICKVYHSRU-NSHDSACASA-N 1 2 308.209 0.590 50 0 DCAALO C[C@@H](C(N)=O)[N@H+](C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057910241 415339330 /nfs/dbraw/zinc/33/93/30/415339330.db2.gz KWOXQSWILDNSIA-NSHDSACASA-N 1 2 314.407 0.665 50 0 DCAALO C[C@@H](C(N)=O)[N@@H+](C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057910241 415339338 /nfs/dbraw/zinc/33/93/38/415339338.db2.gz KWOXQSWILDNSIA-NSHDSACASA-N 1 2 314.407 0.665 50 0 DCAALO CCCn1nccc1C(=O)N1CCC2(CC1)C(=O)NCC[N@H+]2C ZINC000067879433 415388949 /nfs/dbraw/zinc/38/89/49/415388949.db2.gz HVZQIYKPYGRXSN-UHFFFAOYSA-N 1 2 319.409 0.330 50 0 DCAALO CCCn1nccc1C(=O)N1CCC2(CC1)C(=O)NCC[N@@H+]2C ZINC000067879433 415388957 /nfs/dbraw/zinc/38/89/57/415388957.db2.gz HVZQIYKPYGRXSN-UHFFFAOYSA-N 1 2 319.409 0.330 50 0 DCAALO Cc1ccccc1[C@H](C(=O)NCCc1n[nH]c(=O)[nH]1)[NH+](C)C ZINC000095371055 415555186 /nfs/dbraw/zinc/55/51/86/415555186.db2.gz VUHFSFWCHNUMGS-CYBMUJFWSA-N 1 2 303.366 0.368 50 0 DCAALO O=C(NCCn1cccn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000114970870 415725104 /nfs/dbraw/zinc/72/51/04/415725104.db2.gz QCWDSMYJFSYYGL-UHFFFAOYSA-N 1 2 300.366 0.810 50 0 DCAALO C[C@@H]1C[C@@H]1C(=O)N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000252498245 416334598 /nfs/dbraw/zinc/33/45/98/416334598.db2.gz VGNGSQXYQJGLSF-MROQNXINSA-N 1 2 300.424 0.410 50 0 DCAALO Cc1ccc(OC[C@H](O)C[N@@H+](C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000241590547 416330232 /nfs/dbraw/zinc/33/02/32/416330232.db2.gz PFVAYWOZNQFHPX-UONOGXRCSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1ccc(OC[C@H](O)C[N@H+](C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000241590547 416330233 /nfs/dbraw/zinc/33/02/33/416330233.db2.gz PFVAYWOZNQFHPX-UONOGXRCSA-N 1 2 313.419 0.854 50 0 DCAALO C[C@@H](C(=O)NC1CCCCC1)[N@@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000241719923 416330276 /nfs/dbraw/zinc/33/02/76/416330276.db2.gz QQUCQCWQLFPQTP-CMPLNLGQSA-N 1 2 308.382 0.060 50 0 DCAALO C[C@@H](C(=O)NC1CCCCC1)[N@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000241719923 416330277 /nfs/dbraw/zinc/33/02/77/416330277.db2.gz QQUCQCWQLFPQTP-CMPLNLGQSA-N 1 2 308.382 0.060 50 0 DCAALO COC[C@H](C)S(=O)(=O)NC[C@@H](C(C)C)[NH+]1CCOCC1 ZINC000069699302 293059471 /nfs/dbraw/zinc/05/94/71/293059471.db2.gz BBQOAYKTLMUJTJ-STQMWFEESA-N 1 2 308.444 0.298 50 0 DCAALO Cc1cc(C(=O)N2C[C@H](C)[NH2+][C@@H](C)C2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000154121118 301123131 /nfs/dbraw/zinc/12/31/31/301123131.db2.gz JXSMBUGCHPPXEF-IUCAKERBSA-N 1 2 317.349 0.155 50 0 DCAALO O[C@H]1CN(c2ncnc3sccc32)C[C@@H]1[NH+]1CCOCC1 ZINC000670453110 547096449 /nfs/dbraw/zinc/09/64/49/547096449.db2.gz FXUGHLDBLLECRE-RYUDHWBXSA-N 1 2 306.391 0.573 50 0 DCAALO CC1(C)SC[C@H](C(=O)NCc2c[nH+]cn2C2CC2)NC1=O ZINC000670468537 547100828 /nfs/dbraw/zinc/10/08/28/547100828.db2.gz JUSPXDYHUAMUBB-LLVKDONJSA-N 1 2 308.407 0.844 50 0 DCAALO C[N@H+](CC(=O)N1CCC([C@H](O)CO)CC1)Cc1ccncc1 ZINC001772706549 1157844476 /nfs/dbraw/zinc/84/44/76/1157844476.db2.gz TWNZESOBTWKNGM-OAHLLOKOSA-N 1 2 307.394 0.105 50 0 DCAALO C[N@@H+](CC(=O)N1CCC([C@H](O)CO)CC1)Cc1ccncc1 ZINC001772706549 1157844490 /nfs/dbraw/zinc/84/44/90/1157844490.db2.gz TWNZESOBTWKNGM-OAHLLOKOSA-N 1 2 307.394 0.105 50 0 DCAALO CCc1nc(N2C[C@@H]3COC[C@H](C2)[N@H+](CC(=O)[O-])C3)cc(C)[nH+]1 ZINC001704307505 1179967780 /nfs/dbraw/zinc/96/77/80/1179967780.db2.gz IEACJFYQOCAICP-OLZOCXBDSA-N 1 2 320.393 0.569 50 0 DCAALO CCc1nc(N2C[C@@H]3COC[C@H](C2)[N@@H+](CC(=O)[O-])C3)cc(C)[nH+]1 ZINC001704307505 1179967788 /nfs/dbraw/zinc/96/77/88/1179967788.db2.gz IEACJFYQOCAICP-OLZOCXBDSA-N 1 2 320.393 0.569 50 0 DCAALO COCCc1noc(C[N@H+]2C[C@@H](Cc3ccncc3)[C@H](O)C2)n1 ZINC001704344695 1179980705 /nfs/dbraw/zinc/98/07/05/1179980705.db2.gz WAFBNJCQTXPAFZ-ZIAGYGMSSA-N 1 2 318.377 0.689 50 0 DCAALO COCCc1noc(C[N@@H+]2C[C@@H](Cc3ccncc3)[C@H](O)C2)n1 ZINC001704344695 1179980710 /nfs/dbraw/zinc/98/07/10/1179980710.db2.gz WAFBNJCQTXPAFZ-ZIAGYGMSSA-N 1 2 318.377 0.689 50 0 DCAALO O=C(Cn1cccn1)NC[C@H]1CCC[N@H+](Cc2ncc[nH]2)C1 ZINC000827861571 758889704 /nfs/dbraw/zinc/88/97/04/758889704.db2.gz VMEQFVHFVMGGOH-CYBMUJFWSA-N 1 2 302.382 0.635 50 0 DCAALO O=C(Cn1cccn1)NC[C@H]1CCC[N@@H+](Cc2ncc[nH]2)C1 ZINC000827861571 758889713 /nfs/dbraw/zinc/88/97/13/758889713.db2.gz VMEQFVHFVMGGOH-CYBMUJFWSA-N 1 2 302.382 0.635 50 0 DCAALO COc1ccc(C[N@@H+]2C[C@@H](O)[C@H](F)C2)cc1Cn1cncn1 ZINC000952869065 768925561 /nfs/dbraw/zinc/92/55/61/768925561.db2.gz HPPUGQXUNKKXFZ-ZIAGYGMSSA-N 1 2 306.341 0.850 50 0 DCAALO COc1ccc(C[N@H+]2C[C@@H](O)[C@H](F)C2)cc1Cn1cncn1 ZINC000952869065 768925563 /nfs/dbraw/zinc/92/55/63/768925563.db2.gz HPPUGQXUNKKXFZ-ZIAGYGMSSA-N 1 2 306.341 0.850 50 0 DCAALO COCCn1ccnc1C[N@@H+]1C[C@H](O)[C@H](Cc2cc(C)no2)C1 ZINC001529186291 1014517392 /nfs/dbraw/zinc/51/73/92/1014517392.db2.gz WVJBOWDKMWPQCY-HIFRSBDPSA-N 1 2 320.393 0.861 50 0 DCAALO COCCn1ccnc1C[N@H+]1C[C@H](O)[C@H](Cc2cc(C)no2)C1 ZINC001529186291 1014517398 /nfs/dbraw/zinc/51/73/98/1014517398.db2.gz WVJBOWDKMWPQCY-HIFRSBDPSA-N 1 2 320.393 0.861 50 0 DCAALO COc1c(C(=O)N2C[C@@H](C)[C@H]([NH+]3CCOCC3)C2)c(C)nn1C ZINC000078895937 185124807 /nfs/dbraw/zinc/12/48/07/185124807.db2.gz TVQUWRQKKDQEEP-DGCLKSJQSA-N 1 2 322.409 0.530 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000097016349 185397536 /nfs/dbraw/zinc/39/75/36/185397536.db2.gz ZAPULQDBNHIBSJ-GOEBONIOSA-N 1 2 311.426 0.655 50 0 DCAALO Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000084012076 192395370 /nfs/dbraw/zinc/39/53/70/192395370.db2.gz VNKFGBHXSURZPN-IUIKQTSFSA-N 1 2 320.437 0.757 50 0 DCAALO Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000084012076 192395371 /nfs/dbraw/zinc/39/53/71/192395371.db2.gz VNKFGBHXSURZPN-IUIKQTSFSA-N 1 2 320.437 0.757 50 0 DCAALO CC(=O)c1ccc(N2CC[C@@H]([NH+]3CCN(C)CC3)[C@H](O)C2)nc1 ZINC000071746926 191020892 /nfs/dbraw/zinc/02/08/92/191020892.db2.gz KNXLGQYNOLMRHW-HZPDHXFCSA-N 1 2 318.421 0.471 50 0 DCAALO O=C(NCc1ccc(-c2ccccn2)s1)[C@@H]1C[NH2+]CC(=O)N1 ZINC000071764814 191027712 /nfs/dbraw/zinc/02/77/12/191027712.db2.gz KEDIDNYYAKXGRY-LBPRGKRZSA-N 1 2 316.386 0.514 50 0 DCAALO O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1C[NH2+]CC(=O)N1 ZINC000071765245 191028310 /nfs/dbraw/zinc/02/83/10/191028310.db2.gz RBWLRKOSPCTGBL-ZDUSSCGKSA-N 1 2 312.329 0.900 50 0 DCAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(N)=O)c(C)c1C ZINC000072133693 191045018 /nfs/dbraw/zinc/04/50/18/191045018.db2.gz VDCSOSUNJNKKBO-CYBMUJFWSA-N 1 2 305.378 0.488 50 0 DCAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(N)=O)c(C)c1C ZINC000072133693 191045021 /nfs/dbraw/zinc/04/50/21/191045021.db2.gz VDCSOSUNJNKKBO-CYBMUJFWSA-N 1 2 305.378 0.488 50 0 DCAALO CCCN1CCN(Cc2[nH+]ccn2C)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072427908 191161068 /nfs/dbraw/zinc/16/10/68/191161068.db2.gz MGPIWXLNIYMWQF-OLZOCXBDSA-N 1 2 312.439 0.113 50 0 DCAALO Cc1ccc(CCNC(=O)N2C[C@H]3OCC[N@@H+](C)[C@H]3C2)nc1 ZINC000332015144 234390705 /nfs/dbraw/zinc/39/07/05/234390705.db2.gz YCCQPXXWDQYOKI-LSDHHAIUSA-N 1 2 304.394 0.657 50 0 DCAALO Cc1ccc(CCNC(=O)N2C[C@H]3OCC[N@H+](C)[C@H]3C2)nc1 ZINC000332015144 234390706 /nfs/dbraw/zinc/39/07/06/234390706.db2.gz YCCQPXXWDQYOKI-LSDHHAIUSA-N 1 2 304.394 0.657 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@]12CC[N@H+](Cc1c[nH]nn1)C2 ZINC000091474908 193061046 /nfs/dbraw/zinc/06/10/46/193061046.db2.gz FSWWGPHVICYFAJ-MRXNPFEDSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@]12CC[N@@H+](Cc1c[nH]nn1)C2 ZINC000091474908 193061048 /nfs/dbraw/zinc/06/10/48/193061048.db2.gz FSWWGPHVICYFAJ-MRXNPFEDSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@]12CC[N@H+](Cc1cnn[nH]1)C2 ZINC000091474908 193061050 /nfs/dbraw/zinc/06/10/50/193061050.db2.gz FSWWGPHVICYFAJ-MRXNPFEDSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@]12CC[N@@H+](Cc1cnn[nH]1)C2 ZINC000091474908 193061052 /nfs/dbraw/zinc/06/10/52/193061052.db2.gz FSWWGPHVICYFAJ-MRXNPFEDSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@]12CC[N@H+](Cc1cn[nH]n1)C2 ZINC000091474908 193061054 /nfs/dbraw/zinc/06/10/54/193061054.db2.gz FSWWGPHVICYFAJ-MRXNPFEDSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1N(C2CCOCC2)CCC[C@]12CC[N@@H+](Cc1cn[nH]n1)C2 ZINC000091474908 193061056 /nfs/dbraw/zinc/06/10/56/193061056.db2.gz FSWWGPHVICYFAJ-MRXNPFEDSA-N 1 2 319.409 0.798 50 0 DCAALO O=C1NC[C@@H]2C[N@H+](Cc3cc4cc(F)ccc4o3)CCN2C1=O ZINC000091865890 193120121 /nfs/dbraw/zinc/12/01/21/193120121.db2.gz QHDHVEOUTAAIIJ-GFCCVEGCSA-N 1 2 317.320 0.715 50 0 DCAALO O=C1NC[C@@H]2C[N@@H+](Cc3cc4cc(F)ccc4o3)CCN2C1=O ZINC000091865890 193120123 /nfs/dbraw/zinc/12/01/23/193120123.db2.gz QHDHVEOUTAAIIJ-GFCCVEGCSA-N 1 2 317.320 0.715 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1c(=O)[nH]c2c(c1O)CCCC2 ZINC000020101629 182186905 /nfs/dbraw/zinc/18/69/05/182186905.db2.gz FWXNMUMTWXDEEK-UHFFFAOYSA-N 1 2 321.377 0.021 50 0 DCAALO CC(C)[N@H+](C)Cc1nnnn1CC(=O)N(C)C[C@@H]1CCCCO1 ZINC000020109960 182187504 /nfs/dbraw/zinc/18/75/04/182187504.db2.gz SUAUZIRPAKJVHG-ZDUSSCGKSA-N 1 2 324.429 0.541 50 0 DCAALO CC(C)[N@@H+](C)Cc1nnnn1CC(=O)N(C)C[C@@H]1CCCCO1 ZINC000020109960 182187505 /nfs/dbraw/zinc/18/75/05/182187505.db2.gz SUAUZIRPAKJVHG-ZDUSSCGKSA-N 1 2 324.429 0.541 50 0 DCAALO CC[C@@H](C)[C@H](NC(=O)NCC[NH+]1CCOCC1)C(=O)OC ZINC000020440724 182218028 /nfs/dbraw/zinc/21/80/28/182218028.db2.gz NHINASDRTMXAOA-NEPJUHHUSA-N 1 2 301.387 0.206 50 0 DCAALO C[N@@H+]1CCc2c(sc3c2c(NCCCO)nc2nnnn23)C1 ZINC000020504089 182225141 /nfs/dbraw/zinc/22/51/41/182225141.db2.gz RXHWGCHKSNJWBS-UHFFFAOYSA-N 1 2 319.394 0.516 50 0 DCAALO C[N@H+]1CCc2c(sc3c2c(NCCCO)nc2nnnn23)C1 ZINC000020504089 182225144 /nfs/dbraw/zinc/22/51/44/182225144.db2.gz RXHWGCHKSNJWBS-UHFFFAOYSA-N 1 2 319.394 0.516 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(=O)[nH]c1 ZINC000022283193 182316263 /nfs/dbraw/zinc/31/62/63/182316263.db2.gz XKGQMBXHONGZSR-UHFFFAOYSA-N 1 2 314.345 0.949 50 0 DCAALO COc1ccc(NC(=O)C(=O)NCCCn2cc[nH+]c2)cn1 ZINC000040284436 183050338 /nfs/dbraw/zinc/05/03/38/183050338.db2.gz VPXJEVBLSQUKIU-UHFFFAOYSA-N 1 2 303.322 0.432 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cc2ccccc2c(=O)[nH]1 ZINC000053275629 183896483 /nfs/dbraw/zinc/89/64/83/183896483.db2.gz OAQQBFFZZOSFNC-UHFFFAOYSA-N 1 2 301.346 0.590 50 0 DCAALO O=C(CN1CSCC1=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000057291289 184032232 /nfs/dbraw/zinc/03/22/32/184032232.db2.gz APEMKMNNNTZZAB-UHFFFAOYSA-N 1 2 320.418 0.259 50 0 DCAALO Cn1cnnc1[C@@H]1CCCN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000065449284 184346388 /nfs/dbraw/zinc/34/63/88/184346388.db2.gz AZMDZMQPAPBJNR-GFCCVEGCSA-N 1 2 303.370 0.601 50 0 DCAALO NC(=O)c1csc(N2CC[NH+](Cc3cncnc3)CC2)n1 ZINC000065458426 184348491 /nfs/dbraw/zinc/34/84/91/184348491.db2.gz QYUOSWZXJAXBCH-UHFFFAOYSA-N 1 2 304.379 0.354 50 0 DCAALO CC(=O)N[C@@H]1CCCN(C(=O)NCc2ccc[nH+]c2N(C)C)C1 ZINC000065554646 184365829 /nfs/dbraw/zinc/36/58/29/184365829.db2.gz FKULORPEZJONEK-CQSZACIVSA-N 1 2 319.409 0.958 50 0 DCAALO Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)CN1CC[NH2+]CC1=O ZINC000237736866 257238788 /nfs/dbraw/zinc/23/87/88/257238788.db2.gz FEOAEDKIFIFKAB-LBPRGKRZSA-N 1 2 303.362 0.541 50 0 DCAALO Cn1c[nH+]cc1-c1cccc(C(=O)N2CCS(=O)(=O)CC2)c1 ZINC000426544389 257247235 /nfs/dbraw/zinc/24/72/35/257247235.db2.gz NGFHPFIZKRLTJE-UHFFFAOYSA-N 1 2 319.386 0.958 50 0 DCAALO Cc1nn2c(nc(CSc3nnc(C[NH3+])n3C)cc2=O)[nH]1 ZINC000426526780 257248037 /nfs/dbraw/zinc/24/80/37/257248037.db2.gz CVMOPWPRWJZGGE-UHFFFAOYSA-N 1 2 306.355 0.018 50 0 DCAALO C[N@H+](Cc1cnc2ccccn12)Cc1cc(=O)n2[nH]cnc2n1 ZINC000334159653 257261860 /nfs/dbraw/zinc/26/18/60/257261860.db2.gz KAXGDLIXYSDZSW-UHFFFAOYSA-N 1 2 309.333 0.697 50 0 DCAALO C[N@@H+](Cc1cnc2ccccn12)Cc1cc(=O)n2[nH]cnc2n1 ZINC000334159653 257261862 /nfs/dbraw/zinc/26/18/62/257261862.db2.gz KAXGDLIXYSDZSW-UHFFFAOYSA-N 1 2 309.333 0.697 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2ccccn2)CC1 ZINC000029080667 134672370 /nfs/dbraw/zinc/67/23/70/134672370.db2.gz JIFQQWKAVVYJML-UHFFFAOYSA-N 1 2 323.360 0.721 50 0 DCAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(Cc2nc(C3CC3)no2)CC1 ZINC000029436012 395698185 /nfs/dbraw/zinc/69/81/85/395698185.db2.gz JZAAMFZRJUZOGD-NSHDSACASA-N 1 2 319.409 0.732 50 0 DCAALO CCCC(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038530493 395732295 /nfs/dbraw/zinc/73/22/95/395732295.db2.gz JDCPJUUYEKEJRG-UHFFFAOYSA-N 1 2 319.409 0.762 50 0 DCAALO CCCC(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038530493 395732297 /nfs/dbraw/zinc/73/22/97/395732297.db2.gz JDCPJUUYEKEJRG-UHFFFAOYSA-N 1 2 319.409 0.762 50 0 DCAALO CCN(CC)S(=O)(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000040488038 395734215 /nfs/dbraw/zinc/73/42/15/395734215.db2.gz KWLQLEGRNZVJPH-UHFFFAOYSA-N 1 2 301.412 0.984 50 0 DCAALO COc1cccc(/C=C\C(=O)N2CCC[N@H+](CC(N)=O)CC2)c1 ZINC000096258923 395751869 /nfs/dbraw/zinc/75/18/69/395751869.db2.gz NTSLJYLPLQDUQM-SREVYHEPSA-N 1 2 317.389 0.728 50 0 DCAALO COc1cccc(/C=C\C(=O)N2CCC[N@@H+](CC(N)=O)CC2)c1 ZINC000096258923 395751870 /nfs/dbraw/zinc/75/18/70/395751870.db2.gz NTSLJYLPLQDUQM-SREVYHEPSA-N 1 2 317.389 0.728 50 0 DCAALO C[C@H](NC(=O)N1CC[NH+](Cc2ccco2)CC1)c1nncn1C ZINC000046963833 395783541 /nfs/dbraw/zinc/78/35/41/395783541.db2.gz KSKUXOFWYAHQAQ-LBPRGKRZSA-N 1 2 318.381 0.997 50 0 DCAALO O=C(Cc1cnc[nH]1)N1CC[N@H+](Cc2ccco2)C[C@H](O)C1 ZINC000097601056 395759300 /nfs/dbraw/zinc/75/93/00/395759300.db2.gz HYXNOBHKYXKZLZ-ZDUSSCGKSA-N 1 2 304.350 0.251 50 0 DCAALO O=C(Cc1cnc[nH]1)N1CC[N@@H+](Cc2ccco2)C[C@H](O)C1 ZINC000097601056 395759303 /nfs/dbraw/zinc/75/93/03/395759303.db2.gz HYXNOBHKYXKZLZ-ZDUSSCGKSA-N 1 2 304.350 0.251 50 0 DCAALO CC[C@@H](CO)NC(=O)NCc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC000044946585 395760406 /nfs/dbraw/zinc/76/04/06/395760406.db2.gz ILGYSNSKARWARD-OCCSQVGLSA-N 1 2 322.409 0.877 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](C)O)CC2)s1 ZINC000049914101 395834526 /nfs/dbraw/zinc/83/45/26/395834526.db2.gz BHEXOMSRWZMGMB-SNVBAGLBSA-N 1 2 304.437 0.744 50 0 DCAALO CCC(C)(C)NC(=O)C[N@@H+]1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000219779987 395846309 /nfs/dbraw/zinc/84/63/09/395846309.db2.gz RODHKXHSUVDLRY-AWEZNQCLSA-N 1 2 324.425 0.419 50 0 DCAALO CCC(C)(C)NC(=O)C[N@H+]1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000219779987 395846311 /nfs/dbraw/zinc/84/63/11/395846311.db2.gz RODHKXHSUVDLRY-AWEZNQCLSA-N 1 2 324.425 0.419 50 0 DCAALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N(C)C1CCSCC1 ZINC000219810201 395846530 /nfs/dbraw/zinc/84/65/30/395846530.db2.gz MZEPWMZQMFAZFZ-ZDUSSCGKSA-N 1 2 310.423 0.811 50 0 DCAALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N(C)C1CCSCC1 ZINC000219810201 395846532 /nfs/dbraw/zinc/84/65/32/395846532.db2.gz MZEPWMZQMFAZFZ-ZDUSSCGKSA-N 1 2 310.423 0.811 50 0 DCAALO O=C(CN1CCCC1=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000055149661 395912177 /nfs/dbraw/zinc/91/21/77/395912177.db2.gz PMIFAZFJHRKBEY-UHFFFAOYSA-N 1 2 318.377 0.157 50 0 DCAALO C[C@H](C(=O)NCc1[nH]cc[nH+]1)N(c1ccccc1)S(C)(=O)=O ZINC000055132081 395912320 /nfs/dbraw/zinc/91/23/20/395912320.db2.gz FXTJDGBKPMTECN-LLVKDONJSA-N 1 2 322.390 0.881 50 0 DCAALO O=C(CN1CC[NH2+]CC1=O)N1CCO[C@H](c2cccs2)C1 ZINC000238084346 395921587 /nfs/dbraw/zinc/92/15/87/395921587.db2.gz BVHWSXUTXHHENL-NSHDSACASA-N 1 2 309.391 0.080 50 0 DCAALO Cc1nnc(C[NH+]2CCC(NC(=O)c3cnn(C)c3)CC2)n1C ZINC000052904408 395872628 /nfs/dbraw/zinc/87/26/28/395872628.db2.gz DVMJEPVGBZYEMP-UHFFFAOYSA-N 1 2 317.397 0.251 50 0 DCAALO Cc1nnc([C@H]2C[N@H+](C[C@@H](O)COCc3ccco3)CCO2)[nH]1 ZINC000229302123 395873993 /nfs/dbraw/zinc/87/39/93/395873993.db2.gz LAUULORXDFXSFE-TZMCWYRMSA-N 1 2 322.365 0.657 50 0 DCAALO Cc1nnc([C@H]2C[N@@H+](C[C@@H](O)COCc3ccco3)CCO2)[nH]1 ZINC000229302123 395873996 /nfs/dbraw/zinc/87/39/96/395873996.db2.gz LAUULORXDFXSFE-TZMCWYRMSA-N 1 2 322.365 0.657 50 0 DCAALO C[C@H](c1cc(F)ccc1F)N(C)C(=O)CN1CC[NH2+]CC1=O ZINC000151374851 395984591 /nfs/dbraw/zinc/98/45/91/395984591.db2.gz DSSCBJDRGWXNFH-SNVBAGLBSA-N 1 2 311.332 0.916 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccccc1N1CCOCC1 ZINC000064334988 395986138 /nfs/dbraw/zinc/98/61/38/395986138.db2.gz HKOIVYFKXZTJED-UHFFFAOYSA-N 1 2 319.405 0.585 50 0 DCAALO CC[C@@H](C)NC(=O)Cn1ncc2c1nc[nH+]c2N1CCOCC1 ZINC000065295078 395992229 /nfs/dbraw/zinc/99/22/29/395992229.db2.gz RDKPZNDGUUZYQY-LLVKDONJSA-N 1 2 318.381 0.578 50 0 DCAALO C[N@H+](CCO)Cc1nnnn1-c1ccccc1Br ZINC000068968584 396067250 /nfs/dbraw/zinc/06/72/50/396067250.db2.gz MXKPXWJLGSCCOM-UHFFFAOYSA-N 1 2 312.171 0.849 50 0 DCAALO C[N@@H+](CCO)Cc1nnnn1-c1ccccc1Br ZINC000068968584 396067254 /nfs/dbraw/zinc/06/72/54/396067254.db2.gz MXKPXWJLGSCCOM-UHFFFAOYSA-N 1 2 312.171 0.849 50 0 DCAALO COC(=O)CN(CC[NH+]1CCOCC1)C(=O)c1cccc(C)c1 ZINC000071893443 396123832 /nfs/dbraw/zinc/12/38/32/396123832.db2.gz BJIDHFSZDHOUQT-UHFFFAOYSA-N 1 2 320.389 0.942 50 0 DCAALO CCOC(=O)NCCNC(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000072268163 396128040 /nfs/dbraw/zinc/12/80/40/396128040.db2.gz BCTXHKUYJCOBOG-UHFFFAOYSA-N 1 2 309.370 0.765 50 0 DCAALO C[C@H]1CCCN(C(=O)C[N@@H+]2CCC[C@H](NS(C)(=O)=O)C2)C1 ZINC000069414240 396077439 /nfs/dbraw/zinc/07/74/39/396077439.db2.gz PFGIVHBZOWIHRB-STQMWFEESA-N 1 2 317.455 0.259 50 0 DCAALO C[C@H]1CCCN(C(=O)C[N@H+]2CCC[C@H](NS(C)(=O)=O)C2)C1 ZINC000069414240 396077441 /nfs/dbraw/zinc/07/74/41/396077441.db2.gz PFGIVHBZOWIHRB-STQMWFEESA-N 1 2 317.455 0.259 50 0 DCAALO CCc1noc([C@H](C)N2CC[NH+](CCN3CCCC3=O)CC2)n1 ZINC000069443501 396078786 /nfs/dbraw/zinc/07/87/86/396078786.db2.gz YRRCCLCHALRRMZ-ZDUSSCGKSA-N 1 2 321.425 0.933 50 0 DCAALO CN(C(=O)C[N@@H+]1CCC[C@@H]1Cn1cncn1)c1nccs1 ZINC000069601337 396084350 /nfs/dbraw/zinc/08/43/50/396084350.db2.gz XUYVPSKLVPHRKL-LLVKDONJSA-N 1 2 306.395 0.862 50 0 DCAALO CN(C(=O)C[N@H+]1CCC[C@@H]1Cn1cncn1)c1nccs1 ZINC000069601337 396084353 /nfs/dbraw/zinc/08/43/53/396084353.db2.gz XUYVPSKLVPHRKL-LLVKDONJSA-N 1 2 306.395 0.862 50 0 DCAALO O=C(c1coc(Br)c1)N1CC[NH+](CCO)CC1 ZINC000078234079 396240627 /nfs/dbraw/zinc/24/06/27/396240627.db2.gz WOLSJFCHZWYYRU-UHFFFAOYSA-N 1 2 303.156 0.792 50 0 DCAALO CCc1nnsc1C(=O)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000078788530 396254759 /nfs/dbraw/zinc/25/47/59/396254759.db2.gz UYISQXSDHSCOKT-NEPJUHHUSA-N 1 2 310.423 0.772 50 0 DCAALO Cc1[nH]nc(CCC(=O)N2CC[NH+](CCCCO)CC2)c1C ZINC000584884905 396632286 /nfs/dbraw/zinc/63/22/86/396632286.db2.gz KUVFLUOETIJMJL-UHFFFAOYSA-N 1 2 308.426 0.876 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2cc(Cl)cc(F)c2N)C[C@@H]1CO ZINC000585134337 396640642 /nfs/dbraw/zinc/64/06/42/396640642.db2.gz OCXYIQSHOUSSJV-SECBINFHSA-N 1 2 301.749 0.810 50 0 DCAALO C[N@H+]1CCN(C(=O)c2cc(Cl)cc(F)c2N)C[C@@H]1CO ZINC000585134337 396640645 /nfs/dbraw/zinc/64/06/45/396640645.db2.gz OCXYIQSHOUSSJV-SECBINFHSA-N 1 2 301.749 0.810 50 0 DCAALO CN(C)S(=O)(=O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000027431655 415173718 /nfs/dbraw/zinc/17/37/18/415173718.db2.gz STZUKZLHKAOOTN-CQSZACIVSA-N 1 2 313.423 0.144 50 0 DCAALO Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)N1CC[NH+](C)CC1)O2 ZINC000040778884 415199290 /nfs/dbraw/zinc/19/92/90/415199290.db2.gz XYRGQENNRSCEBM-INIZCTEOSA-N 1 2 303.362 0.859 50 0 DCAALO C[N@@H+](Cc1cnn(-c2ccccc2)n1)C[C@H](O)Cn1cccn1 ZINC000044975341 415240632 /nfs/dbraw/zinc/24/06/32/415240632.db2.gz GQNDAFMKSJKNDX-INIZCTEOSA-N 1 2 312.377 0.957 50 0 DCAALO C[N@H+](Cc1cnn(-c2ccccc2)n1)C[C@H](O)Cn1cccn1 ZINC000044975341 415240639 /nfs/dbraw/zinc/24/06/39/415240639.db2.gz GQNDAFMKSJKNDX-INIZCTEOSA-N 1 2 312.377 0.957 50 0 DCAALO C[C@@H](CNC(=O)Cn1ccc(C(F)(F)F)n1)[NH+]1CCOCC1 ZINC000046269344 415259595 /nfs/dbraw/zinc/25/95/95/415259595.db2.gz GVUPSUSJDCNIIZ-JTQLQIEISA-N 1 2 320.315 0.739 50 0 DCAALO COc1ccccc1CNC(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000047672057 415280249 /nfs/dbraw/zinc/28/02/49/415280249.db2.gz PXDSPIZHMWLJCS-UHFFFAOYSA-N 1 2 320.393 0.398 50 0 DCAALO COc1ccccc1CNC(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000047672057 415280258 /nfs/dbraw/zinc/28/02/58/415280258.db2.gz PXDSPIZHMWLJCS-UHFFFAOYSA-N 1 2 320.393 0.398 50 0 DCAALO CN1CC[C@@H](C(=O)N2CC[NH+](Cc3cccnc3)CC2)CC1=O ZINC000044365794 415221750 /nfs/dbraw/zinc/22/17/50/415221750.db2.gz LYVRQERUQDUYOL-OAHLLOKOSA-N 1 2 316.405 0.594 50 0 DCAALO CN1c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2CCC1=O ZINC000049649474 415308036 /nfs/dbraw/zinc/30/80/36/415308036.db2.gz JAJQYWQHKQUGOD-UHFFFAOYSA-N 1 2 323.418 0.532 50 0 DCAALO O=C(c1ccn(-c2cccc(F)c2)n1)N1CC[NH+](CCO)CC1 ZINC000075572794 415446727 /nfs/dbraw/zinc/44/67/27/415446727.db2.gz MXPKRFIIAXYYNL-UHFFFAOYSA-N 1 2 318.352 0.762 50 0 DCAALO Cn1c(Cn2cc[nH+]c2)nnc1[C@@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000095363749 415555106 /nfs/dbraw/zinc/55/51/06/415555106.db2.gz REVROGVBQJEZRY-LLVKDONJSA-N 1 2 304.354 0.324 50 0 DCAALO Cn1c(Cn2cc[nH+]c2)nnc1[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000095363749 415555111 /nfs/dbraw/zinc/55/51/11/415555111.db2.gz REVROGVBQJEZRY-LLVKDONJSA-N 1 2 304.354 0.324 50 0 DCAALO COCCc1noc(C[NH+]2CCC3(CC2)OCCC[C@@H]3O)n1 ZINC000095380699 415556249 /nfs/dbraw/zinc/55/62/49/415556249.db2.gz VHEXQYBKCITUMD-LBPRGKRZSA-N 1 2 311.382 0.764 50 0 DCAALO NC(=O)N1CCC[C@@H]1COC(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000095942878 415563504 /nfs/dbraw/zinc/56/35/04/415563504.db2.gz WTYVASMMXVDOIO-GFCCVEGCSA-N 1 2 315.333 0.967 50 0 DCAALO CC(C)N(Cc1[nH+]ccn1C)C(=O)C[C@H]1C(=O)N(C)C(=O)N1C ZINC000097155683 415586440 /nfs/dbraw/zinc/58/64/40/415586440.db2.gz FCBKMNZICSFHKS-NSHDSACASA-N 1 2 321.381 0.440 50 0 DCAALO COCCC1(CNC(=O)NC[C@H]2CN(C)CC[N@@H+]2C)CCC1 ZINC000107363208 415666460 /nfs/dbraw/zinc/66/64/60/415666460.db2.gz PONKMZMAPMYMKW-AWEZNQCLSA-N 1 2 312.458 0.738 50 0 DCAALO COCCC1(CNC(=O)NC[C@H]2CN(C)CC[N@H+]2C)CCC1 ZINC000107363208 415666468 /nfs/dbraw/zinc/66/64/68/415666468.db2.gz PONKMZMAPMYMKW-AWEZNQCLSA-N 1 2 312.458 0.738 50 0 DCAALO COCCOC1CCN(C(=O)C(C)(C)[NH+]2CCOCC2)CC1 ZINC000353812194 415667956 /nfs/dbraw/zinc/66/79/56/415667956.db2.gz HYXXYWVRJOXALD-UHFFFAOYSA-N 1 2 314.426 0.751 50 0 DCAALO COC(=O)c1ccc(C[NH+]2CCN(C(=O)[C@H](C)O)CC2)cc1 ZINC000152996397 415972749 /nfs/dbraw/zinc/97/27/49/415972749.db2.gz AFRFYFPAWWZVIG-LBPRGKRZSA-N 1 2 306.362 0.498 50 0 DCAALO CNC(=O)[C@@H]1CCC[C@H]1NC(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000331531416 416324205 /nfs/dbraw/zinc/32/42/05/416324205.db2.gz UHAYKSSNKRQPRF-CHWSQXEVSA-N 1 2 319.409 0.933 50 0 DCAALO C[C@H](C(=O)NC1CCCCC1)[N@@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000241719924 416330248 /nfs/dbraw/zinc/33/02/48/416330248.db2.gz QQUCQCWQLFPQTP-ZYHUDNBSSA-N 1 2 308.382 0.060 50 0 DCAALO C[C@H](C(=O)NC1CCCCC1)[N@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000241719924 416330249 /nfs/dbraw/zinc/33/02/49/416330249.db2.gz QQUCQCWQLFPQTP-ZYHUDNBSSA-N 1 2 308.382 0.060 50 0 DCAALO Cc1nnc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccn(C)n3)C2)[nH]1 ZINC000244678832 416330837 /nfs/dbraw/zinc/33/08/37/416330837.db2.gz ILCBTTPJKHJSLK-LLVKDONJSA-N 1 2 303.370 0.665 50 0 DCAALO Cc1nnc([C@@H]2CCC[N@H+](CC(=O)Nc3ccn(C)n3)C2)[nH]1 ZINC000244678832 416330838 /nfs/dbraw/zinc/33/08/38/416330838.db2.gz ILCBTTPJKHJSLK-LLVKDONJSA-N 1 2 303.370 0.665 50 0 DCAALO COCCn1nnnc1[C@@H]1C[N@H+](CCCc2ccco2)CCO1 ZINC000244748658 416330956 /nfs/dbraw/zinc/33/09/56/416330956.db2.gz OLXZZWATWDHWPB-AWEZNQCLSA-N 1 2 321.381 0.919 50 0 DCAALO COCCn1nnnc1[C@@H]1C[N@@H+](CCCc2ccco2)CCO1 ZINC000244748658 416330957 /nfs/dbraw/zinc/33/09/57/416330957.db2.gz OLXZZWATWDHWPB-AWEZNQCLSA-N 1 2 321.381 0.919 50 0 DCAALO CCCCNC(=O)[C@H](C)[NH+]1CCN(Cc2nnc(C)[nH]2)CC1 ZINC000583652272 416482385 /nfs/dbraw/zinc/48/23/85/416482385.db2.gz DIWPSQKXRHLTRK-LBPRGKRZSA-N 1 2 308.430 0.536 50 0 DCAALO COc1nccc(C[N@@H+]2CCN(C)[C@H](c3nc(C)no3)C2)n1 ZINC000585117627 416518863 /nfs/dbraw/zinc/51/88/63/416518863.db2.gz OFFZCNOTDMLPFW-LBPRGKRZSA-N 1 2 304.354 0.665 50 0 DCAALO COc1nccc(C[N@H+]2CCN(C)[C@H](c3nc(C)no3)C2)n1 ZINC000585117627 416518877 /nfs/dbraw/zinc/51/88/77/416518877.db2.gz OFFZCNOTDMLPFW-LBPRGKRZSA-N 1 2 304.354 0.665 50 0 DCAALO CC(C)[C@@H]1OCCC[C@@H]1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000644571206 417621480 /nfs/dbraw/zinc/62/14/80/417621480.db2.gz HDILTQHCWHGUKH-KKUMJFAQSA-N 1 2 314.426 0.247 50 0 DCAALO O[C@H]1CN(c2ncnc3[nH]cnc32)CC[N@H+](Cc2ccco2)C1 ZINC000097213187 275054478 /nfs/dbraw/zinc/05/44/78/275054478.db2.gz IPFZKMHFECTRMR-LLVKDONJSA-N 1 2 314.349 0.629 50 0 DCAALO O[C@H]1CN(c2ncnc3[nH]cnc32)CC[N@@H+](Cc2ccco2)C1 ZINC000097213187 275054479 /nfs/dbraw/zinc/05/44/79/275054479.db2.gz IPFZKMHFECTRMR-LLVKDONJSA-N 1 2 314.349 0.629 50 0 DCAALO CN(C)c1nc(N)nc(C[NH+]2CCC(NC(=O)C3CC3)CC2)n1 ZINC000030284281 331619046 /nfs/dbraw/zinc/61/90/46/331619046.db2.gz QYZHOQYZUZZWIV-UHFFFAOYSA-N 1 2 319.413 0.010 50 0 DCAALO CC(C)[C@H](NS(=O)(=O)N1CC[NH+](C)CC1)c1ccccn1 ZINC000534668480 334319619 /nfs/dbraw/zinc/31/96/19/334319619.db2.gz BCJJGCMAUIHTLW-AWEZNQCLSA-N 1 2 312.439 0.861 50 0 DCAALO CNC(=O)N[C@@H]1CCCN(c2cc(N3CCCC3)[nH+]cn2)C1 ZINC000065269238 545659899 /nfs/dbraw/zinc/65/98/99/545659899.db2.gz LLGQJNJFSZUPAA-GFCCVEGCSA-N 1 2 304.398 0.975 50 0 DCAALO CNC(=O)N[C@@H]1CCCN(c2cc(N3CCCC3)nc[nH+]2)C1 ZINC000065269238 545659907 /nfs/dbraw/zinc/65/99/07/545659907.db2.gz LLGQJNJFSZUPAA-GFCCVEGCSA-N 1 2 304.398 0.975 50 0 DCAALO Cc1noc(CO[C@@H]2CCCN(C(=O)Cn3cc[nH+]c3)C2)n1 ZINC000075876361 545677172 /nfs/dbraw/zinc/67/71/72/545677172.db2.gz CWPAABNCFODAQZ-GFCCVEGCSA-N 1 2 305.338 0.782 50 0 DCAALO COc1ccc2[nH]c(CNC(=O)c3coc(C[NH3+])n3)nc2c1 ZINC000670456064 547097203 /nfs/dbraw/zinc/09/72/03/547097203.db2.gz FCXFEZRXCSYRBZ-UHFFFAOYSA-N 1 2 301.306 0.948 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[N@@H+](C)[C@@H](CCO)C2)c(C)c1 ZINC000670469739 547100601 /nfs/dbraw/zinc/10/06/01/547100601.db2.gz GGYBWCZBWQYCPZ-AWEZNQCLSA-N 1 2 312.435 0.991 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[N@H+](C)[C@@H](CCO)C2)c(C)c1 ZINC000670469739 547100603 /nfs/dbraw/zinc/10/06/03/547100603.db2.gz GGYBWCZBWQYCPZ-AWEZNQCLSA-N 1 2 312.435 0.991 50 0 DCAALO Cn1nnc2cc(C(=O)NC[C@@H]3C[N@@H+](C4CC4)CCO3)ccc21 ZINC000115164877 668141530 /nfs/dbraw/zinc/14/15/30/668141530.db2.gz MGLMQYASAKXPNO-CYBMUJFWSA-N 1 2 315.377 0.561 50 0 DCAALO Cn1nnc2cc(C(=O)NC[C@@H]3C[N@H+](C4CC4)CCO3)ccc21 ZINC000115164877 668141537 /nfs/dbraw/zinc/14/15/37/668141537.db2.gz MGLMQYASAKXPNO-CYBMUJFWSA-N 1 2 315.377 0.561 50 0 DCAALO CC[C@@H](Cn1cc[nH+]c1)NS(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000822640619 758204363 /nfs/dbraw/zinc/20/43/63/758204363.db2.gz TXQJUEIMPXKQPD-LBPRGKRZSA-N 1 2 322.390 0.739 50 0 DCAALO CO[C@H]1COC[C@@H]1NC(=O)C1([NH+]2CCOCC2)CCCCC1 ZINC000824506857 758778097 /nfs/dbraw/zinc/77/80/97/758778097.db2.gz VTXJTZWZWIZEDM-KBPBESRZSA-N 1 2 312.410 0.552 50 0 DCAALO Cc1nnc(CNC(=O)[C@H](c2cccnc2)[NH+]2CCCC2)[nH]1 ZINC000827654455 758873403 /nfs/dbraw/zinc/87/34/03/758873403.db2.gz NREDLFWYNRIXEE-AWEZNQCLSA-N 1 2 300.366 0.961 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2cc(F)c(F)c(F)c2F)[C@H](CO)C1 ZINC000585127669 766289809 /nfs/dbraw/zinc/28/98/09/766289809.db2.gz GSPDVQZFAKEDQS-ZETCQYMHSA-N 1 2 306.259 0.992 50 0 DCAALO C[N@H+]1CCN(C(=O)c2cc(F)c(F)c(F)c2F)[C@H](CO)C1 ZINC000585127669 766289810 /nfs/dbraw/zinc/28/98/10/766289810.db2.gz GSPDVQZFAKEDQS-ZETCQYMHSA-N 1 2 306.259 0.992 50 0 DCAALO Cc1cc(C)n(C2C[NH+](CCn3c(=O)cc(C)[nH]c3=O)C2)n1 ZINC001506403504 1017256369 /nfs/dbraw/zinc/25/63/69/1017256369.db2.gz BXRMNIOJGLGDGT-UHFFFAOYSA-N 1 2 303.366 0.628 50 0 DCAALO CCCN(Cc1[nH+]ccn1C)C(=O)CN1C(=O)OC(C)(C)C1=O ZINC000095498495 185374283 /nfs/dbraw/zinc/37/42/83/185374283.db2.gz XQTSUFZSJLFGRD-UHFFFAOYSA-N 1 2 322.365 0.916 50 0 DCAALO CC(=O)C(=O)N1CCC[C@@H](c2nnc(Cn3cc[nH+]c3)n2C)C1 ZINC000095389153 185351342 /nfs/dbraw/zinc/35/13/42/185351342.db2.gz MAQAQDQSAGIMDH-GFCCVEGCSA-N 1 2 316.365 0.355 50 0 DCAALO CCS(=O)(=O)NCC[N@@H+]1CCO[C@@H](Cc2ccccc2)C1 ZINC000181545844 199314892 /nfs/dbraw/zinc/31/48/92/199314892.db2.gz JYWPZLKDNXVWKD-HNNXBMFYSA-N 1 2 312.435 0.869 50 0 DCAALO CCS(=O)(=O)NCC[N@H+]1CCO[C@@H](Cc2ccccc2)C1 ZINC000181545844 199314893 /nfs/dbraw/zinc/31/48/93/199314893.db2.gz JYWPZLKDNXVWKD-HNNXBMFYSA-N 1 2 312.435 0.869 50 0 DCAALO CC(C)(C)c1cc(NC(=O)C(=O)N2CC[NH+](CCO)CC2)no1 ZINC000095461133 185370841 /nfs/dbraw/zinc/37/08/41/185370841.db2.gz LUVVIQCRDYPVLG-UHFFFAOYSA-N 1 2 324.381 0.047 50 0 DCAALO C[N@H+](CC(=O)Nc1ccccc1S(N)(=O)=O)Cc1ccco1 ZINC000069897292 282358669 /nfs/dbraw/zinc/35/86/69/282358669.db2.gz XZIDBTGTHSRUPL-UHFFFAOYSA-N 1 2 323.374 0.998 50 0 DCAALO C[N@@H+](CC(=O)Nc1ccccc1S(N)(=O)=O)Cc1ccco1 ZINC000069897292 282358671 /nfs/dbraw/zinc/35/86/71/282358671.db2.gz XZIDBTGTHSRUPL-UHFFFAOYSA-N 1 2 323.374 0.998 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1 ZINC000071829383 191030812 /nfs/dbraw/zinc/03/08/12/191030812.db2.gz JYOWTXLZANWGBD-UHFFFAOYSA-N 1 2 309.797 0.902 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1 ZINC000071829383 191030813 /nfs/dbraw/zinc/03/08/13/191030813.db2.gz JYOWTXLZANWGBD-UHFFFAOYSA-N 1 2 309.797 0.902 50 0 DCAALO O=C(c1cn[nH]n1)N1CC[N@H+](Cc2ccoc2)[C@H](CCO)C1 ZINC000072169922 191068045 /nfs/dbraw/zinc/06/80/45/191068045.db2.gz SQXOZHPKHILNAC-GFCCVEGCSA-N 1 2 305.338 0.107 50 0 DCAALO O=C(c1cn[nH]n1)N1CC[N@@H+](Cc2ccoc2)[C@H](CCO)C1 ZINC000072169922 191068048 /nfs/dbraw/zinc/06/80/48/191068048.db2.gz SQXOZHPKHILNAC-GFCCVEGCSA-N 1 2 305.338 0.107 50 0 DCAALO C[C@@H](C(=O)Nc1nccs1)[N@@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000072302332 191115930 /nfs/dbraw/zinc/11/59/30/191115930.db2.gz NRJKGRYDJAEOOH-VIFPVBQESA-N 1 2 319.390 0.622 50 0 DCAALO C[C@@H](C(=O)Nc1nccs1)[N@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000072302332 191115932 /nfs/dbraw/zinc/11/59/32/191115932.db2.gz NRJKGRYDJAEOOH-VIFPVBQESA-N 1 2 319.390 0.622 50 0 DCAALO C[C@@H](CNC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C)Oc1ccccc1 ZINC000073060656 191275313 /nfs/dbraw/zinc/27/53/13/191275313.db2.gz VGJGUROWVVBEIT-LSDHHAIUSA-N 1 2 320.437 0.999 50 0 DCAALO C[C@@H](CNC(=O)NC[C@@H]1CN(C)CC[N@H+]1C)Oc1ccccc1 ZINC000073060656 191275314 /nfs/dbraw/zinc/27/53/14/191275314.db2.gz VGJGUROWVVBEIT-LSDHHAIUSA-N 1 2 320.437 0.999 50 0 DCAALO Cc1cccc(-n2ncc3c2nc[nH+]c3N(CCO)CCO)c1 ZINC000003912263 181057598 /nfs/dbraw/zinc/05/75/98/181057598.db2.gz ZWRSZCIZGYSQNP-UHFFFAOYSA-N 1 2 313.361 0.915 50 0 DCAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1CCC(=O)Nc1ccccc1F ZINC000180273756 199139435 /nfs/dbraw/zinc/13/94/35/199139435.db2.gz BUGOMMDERMBRIX-GWCFXTLKSA-N 1 2 310.325 0.763 50 0 DCAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1CCC(=O)Nc1ccccc1F ZINC000180273756 199139437 /nfs/dbraw/zinc/13/94/37/199139437.db2.gz BUGOMMDERMBRIX-GWCFXTLKSA-N 1 2 310.325 0.763 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)[C@H]1CC(=O)N(Cc2ccncc2)C1 ZINC000091518838 193067855 /nfs/dbraw/zinc/06/78/55/193067855.db2.gz NKKXNHMLDLVDEW-ZDUSSCGKSA-N 1 2 313.361 0.512 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)[C@H]1CC(=O)N(Cc2ccncc2)C1 ZINC000091518838 193067857 /nfs/dbraw/zinc/06/78/57/193067857.db2.gz NKKXNHMLDLVDEW-ZDUSSCGKSA-N 1 2 313.361 0.512 50 0 DCAALO NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1C[N@H+](Cc1cscn1)C2 ZINC000091603683 193078350 /nfs/dbraw/zinc/07/83/50/193078350.db2.gz XARXONRQLRQBJN-CMPLNLGQSA-N 1 2 323.422 0.234 50 0 DCAALO NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1cscn1)C2 ZINC000091603683 193078351 /nfs/dbraw/zinc/07/83/51/193078351.db2.gz XARXONRQLRQBJN-CMPLNLGQSA-N 1 2 323.422 0.234 50 0 DCAALO Cn1c2ccccc2nc1N1CCO[C@@H](C[N@H+](C)CC(N)=O)C1 ZINC000282232365 216844072 /nfs/dbraw/zinc/84/40/72/216844072.db2.gz LFBYSFSDFOKPJR-LBPRGKRZSA-N 1 2 317.393 0.196 50 0 DCAALO Cn1c2ccccc2nc1N1CCO[C@@H](C[N@@H+](C)CC(N)=O)C1 ZINC000282232365 216844074 /nfs/dbraw/zinc/84/40/74/216844074.db2.gz LFBYSFSDFOKPJR-LBPRGKRZSA-N 1 2 317.393 0.196 50 0 DCAALO O=C(Cn1cc[nH+]c1-c1ccccc1)N[C@@H]1C=CS(=O)(=O)C1 ZINC000095354347 193427309 /nfs/dbraw/zinc/42/73/09/193427309.db2.gz ZQYSRQIWPLCTPX-CYBMUJFWSA-N 1 2 317.370 0.977 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000020328082 182208615 /nfs/dbraw/zinc/20/86/15/182208615.db2.gz HFPARIUYRCHIFD-OAHLLOKOSA-N 1 2 321.352 0.767 50 0 DCAALO O=C(C[NH+]1CCN(Cc2nnsc2Cl)CC1)NC1CC1 ZINC000022787982 182335149 /nfs/dbraw/zinc/33/51/49/182335149.db2.gz YCHFVWMPKWFEKF-UHFFFAOYSA-N 1 2 315.830 0.588 50 0 DCAALO CC(=O)c1cccc(OC[C@H](O)C[NH+]2CCN(C(C)=O)CC2)c1 ZINC000023386744 182359232 /nfs/dbraw/zinc/35/92/32/182359232.db2.gz WSMNQHTYEBZHSZ-MRXNPFEDSA-N 1 2 320.389 0.793 50 0 DCAALO O=C(C[N@@H+]1CCc2sccc2C1)N[C@H]1CCCCNC1=O ZINC000040528228 183093320 /nfs/dbraw/zinc/09/33/20/183093320.db2.gz VKMSNNZQMFZUAT-LBPRGKRZSA-N 1 2 307.419 0.891 50 0 DCAALO O=C(C[N@H+]1CCc2sccc2C1)N[C@H]1CCCCNC1=O ZINC000040528228 183093321 /nfs/dbraw/zinc/09/33/21/183093321.db2.gz VKMSNNZQMFZUAT-LBPRGKRZSA-N 1 2 307.419 0.891 50 0 DCAALO COCCN1C[C@@H](C(=O)NCc2ccc[nH+]c2N(C)C)CC1=O ZINC000040534598 183094599 /nfs/dbraw/zinc/09/45/99/183094599.db2.gz DOOXCHBEKOQIKN-ZDUSSCGKSA-N 1 2 320.393 0.259 50 0 DCAALO O=c1[nH]c2nc(-n3cc[nH+]c3)ncc2c(=O)n1Cc1ccco1 ZINC000057352008 184034913 /nfs/dbraw/zinc/03/49/13/184034913.db2.gz NHPIJZQKYODHJW-UHFFFAOYSA-N 1 2 310.273 0.719 50 0 DCAALO CC(C)c1noc([C@@H](C)N2CC[NH+](CC(=O)N(C)C)CC2)n1 ZINC000058215898 184089077 /nfs/dbraw/zinc/08/90/77/184089077.db2.gz XZEMLCVSMHYOOR-GFCCVEGCSA-N 1 2 309.414 0.960 50 0 DCAALO CCOc1ncnc2c1C[N@H+](CCC(=O)N1CCOCC1)CC2 ZINC000065478894 184352324 /nfs/dbraw/zinc/35/23/24/184352324.db2.gz YYZOWSHENRWOLQ-UHFFFAOYSA-N 1 2 320.393 0.482 50 0 DCAALO CCOc1ncnc2c1C[N@@H+](CCC(=O)N1CCOCC1)CC2 ZINC000065478894 184352326 /nfs/dbraw/zinc/35/23/26/184352326.db2.gz YYZOWSHENRWOLQ-UHFFFAOYSA-N 1 2 320.393 0.482 50 0 DCAALO CC[C@@H](C(N)=O)[NH+]1CCN(Cc2ccc3c(c2)OCCO3)CC1 ZINC000065577800 184368242 /nfs/dbraw/zinc/36/82/42/184368242.db2.gz YICDEUYMLMKGTO-AWEZNQCLSA-N 1 2 319.405 0.839 50 0 DCAALO CC[C@@H](C(N)=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000065577800 184368243 /nfs/dbraw/zinc/36/82/43/184368243.db2.gz YICDEUYMLMKGTO-AWEZNQCLSA-N 1 2 319.405 0.839 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@@H]1C(=O)N1CCOCC1 ZINC000025570507 395693658 /nfs/dbraw/zinc/69/36/58/395693658.db2.gz NUWPVAJANUDGEP-GFCCVEGCSA-N 1 2 316.365 0.191 50 0 DCAALO C[C@@]1(O)CCN(C(=O)c2ccc(-n3cc[nH+]c3)cc2)C[C@@H]1O ZINC000096163878 395746622 /nfs/dbraw/zinc/74/66/22/395746622.db2.gz OSKWZZFWFVBSMO-GOEBONIOSA-N 1 2 301.346 0.830 50 0 DCAALO O[C@@H](COc1ccc(-n2cccn2)cc1)C[NH+]1CCOCC1 ZINC000096484807 395753923 /nfs/dbraw/zinc/75/39/23/395753923.db2.gz WKCWMOMFEADLRA-OAHLLOKOSA-N 1 2 303.362 0.944 50 0 DCAALO O=C(Cn1cc(Br)cn1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197707 395755460 /nfs/dbraw/zinc/75/54/60/395755460.db2.gz BVRNUDDXOGMHRD-SNVBAGLBSA-N 1 2 324.182 0.973 50 0 DCAALO C[C@H](CNc1[nH+]cnc2c1cnn2CCO)Cn1cccn1 ZINC000097199924 395755548 /nfs/dbraw/zinc/75/55/48/395755548.db2.gz WBGVLSATMLTFHE-LLVKDONJSA-N 1 2 301.354 0.763 50 0 DCAALO CC(=O)Nc1nc(C(=O)N[C@@H](C)C[NH+]2CCOCC2)cs1 ZINC000046890122 395782055 /nfs/dbraw/zinc/78/20/55/395782055.db2.gz PAEYYZQNIVLYAT-VIFPVBQESA-N 1 2 312.395 0.552 50 0 DCAALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3ncc(C)o3)C[C@H]2C)CC1 ZINC000107058138 395784431 /nfs/dbraw/zinc/78/44/31/395784431.db2.gz UGRHNRTYNZKHCB-DOMZBBRYSA-N 1 2 306.410 0.967 50 0 DCAALO C[NH+]1CCN(c2c(=O)c(=O)c2NCc2ccccc2F)CC1 ZINC000101682368 395766727 /nfs/dbraw/zinc/76/67/27/395766727.db2.gz XNWASHROCIJXIO-UHFFFAOYSA-N 1 2 303.337 0.786 50 0 DCAALO CCN1C[C@@H](C(=O)N2CC[NH+](Cc3ccncc3)CC2)CC1=O ZINC000046162763 395771402 /nfs/dbraw/zinc/77/14/02/395771402.db2.gz UOQPQQLSICYNGB-HNNXBMFYSA-N 1 2 316.405 0.594 50 0 DCAALO C[C@H]1CCNC(=O)[C@H]1NC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000193750100 395778040 /nfs/dbraw/zinc/77/80/40/395778040.db2.gz UFQVSLHBXXBUJF-FZMZJTMJSA-N 1 2 315.377 0.701 50 0 DCAALO Cn1cc(NC(=O)C(=O)N2CCCC[C@H]2c2[nH]cc[nH+]2)cn1 ZINC000126379077 395912548 /nfs/dbraw/zinc/91/25/48/395912548.db2.gz XKHFTJRQDXDJRY-NSHDSACASA-N 1 2 302.338 0.836 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCC(N2CCNC2=O)CC1 ZINC000052486927 395863958 /nfs/dbraw/zinc/86/39/58/395863958.db2.gz OKHGWJWJHXSHQS-UHFFFAOYSA-N 1 2 301.354 0.357 50 0 DCAALO COc1ccc([C@@H]2CCCN2C(=O)C[N@H+](C)CC(N)=O)cc1 ZINC000052831692 395871215 /nfs/dbraw/zinc/87/12/15/395871215.db2.gz UFGPEDIUJHCHNI-AWEZNQCLSA-N 1 2 305.378 0.776 50 0 DCAALO COc1ccc([C@@H]2CCCN2C(=O)C[N@@H+](C)CC(N)=O)cc1 ZINC000052831692 395871217 /nfs/dbraw/zinc/87/12/17/395871217.db2.gz UFGPEDIUJHCHNI-AWEZNQCLSA-N 1 2 305.378 0.776 50 0 DCAALO COc1cc(C)c([C@@H](C)NC(=O)C[N@H+](C)CC(N)=O)cc1OC ZINC000052832099 395871310 /nfs/dbraw/zinc/87/13/10/395871310.db2.gz DIATVJAVZGWYIO-LLVKDONJSA-N 1 2 323.393 0.607 50 0 DCAALO COc1cc(C)c([C@@H](C)NC(=O)C[N@@H+](C)CC(N)=O)cc1OC ZINC000052832099 395871312 /nfs/dbraw/zinc/87/13/12/395871312.db2.gz DIATVJAVZGWYIO-LLVKDONJSA-N 1 2 323.393 0.607 50 0 DCAALO O=C(NCc1ccoc1)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000069142497 396070829 /nfs/dbraw/zinc/07/08/29/396070829.db2.gz SKBWOUUACWBZBG-AWEZNQCLSA-N 1 2 321.377 0.077 50 0 DCAALO CCC(=O)N1CC[NH+]([C@H]2CCN(Cc3cccnc3)C2=O)CC1 ZINC000169752167 396091136 /nfs/dbraw/zinc/09/11/36/396091136.db2.gz RDCJUBTVKFFGBJ-HNNXBMFYSA-N 1 2 316.405 0.737 50 0 DCAALO C[C@@H](NC(=O)NC[C@H](C)[NH+]1CCOCC1)C(=O)N1CCCC1 ZINC000070018888 396098378 /nfs/dbraw/zinc/09/83/78/396098378.db2.gz VGZXUBOQIBZBAD-QWHCGFSZSA-N 1 2 312.414 0.017 50 0 DCAALO CNC(=O)[C@H]1CCC[N@@H+]1CC(=O)N(C)Cc1cccc(OC)c1 ZINC000170928754 396101421 /nfs/dbraw/zinc/10/14/21/396101421.db2.gz NJMNJLZVYLPOCQ-OAHLLOKOSA-N 1 2 319.405 0.864 50 0 DCAALO CNC(=O)[C@H]1CCC[N@H+]1CC(=O)N(C)Cc1cccc(OC)c1 ZINC000170928754 396101427 /nfs/dbraw/zinc/10/14/27/396101427.db2.gz NJMNJLZVYLPOCQ-OAHLLOKOSA-N 1 2 319.405 0.864 50 0 DCAALO Cc1noc([C@H](C)N2CC[NH+](CCN3CCCC3=O)CC2)n1 ZINC000069385514 396076438 /nfs/dbraw/zinc/07/64/38/396076438.db2.gz OFZCRCWHVFYFDJ-LBPRGKRZSA-N 1 2 307.398 0.679 50 0 DCAALO CN1CCN(C(=O)NCC[NH+]2CCOCC2)Cc2ccccc21 ZINC000069567046 396083020 /nfs/dbraw/zinc/08/30/20/396083020.db2.gz RZYNGLCDINBQAU-UHFFFAOYSA-N 1 2 318.421 0.980 50 0 DCAALO Cc1cc(OCC(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)no1 ZINC000076053956 396195145 /nfs/dbraw/zinc/19/51/45/396195145.db2.gz QBFQAGYRNUJDKE-YPMHNXCESA-N 1 2 309.366 0.541 50 0 DCAALO Cn1ccc(C[N@@H+]2CCO[C@H](CNc3cccnn3)C2)cc1=O ZINC000078893464 396256922 /nfs/dbraw/zinc/25/69/22/396256922.db2.gz VVVWDGKZFOUNAZ-CQSZACIVSA-N 1 2 315.377 0.488 50 0 DCAALO Cn1ccc(C[N@H+]2CCO[C@H](CNc3cccnn3)C2)cc1=O ZINC000078893464 396256925 /nfs/dbraw/zinc/25/69/25/396256925.db2.gz VVVWDGKZFOUNAZ-CQSZACIVSA-N 1 2 315.377 0.488 50 0 DCAALO O=C(CN1C(=O)CNC1=O)N1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000077487108 396224379 /nfs/dbraw/zinc/22/43/79/396224379.db2.gz JNYHSXLXUVORRQ-LBPRGKRZSA-N 1 2 319.365 0.206 50 0 DCAALO Cn1c(C[NH+]2CCCCC2)nnc1C1CCN(C(=O)CO)CC1 ZINC000077534887 396225460 /nfs/dbraw/zinc/22/54/60/396225460.db2.gz VOPLLOSJXCHAJV-UHFFFAOYSA-N 1 2 321.425 0.499 50 0 DCAALO CNC(=O)C[N@@H+]1CCCN(c2nnc(C(F)(F)F)s2)CC1 ZINC000191312566 396417968 /nfs/dbraw/zinc/41/79/68/396417968.db2.gz NYVJCQVWLNLRTO-UHFFFAOYSA-N 1 2 323.344 0.815 50 0 DCAALO CNC(=O)C[N@H+]1CCCN(c2nnc(C(F)(F)F)s2)CC1 ZINC000191312566 396417971 /nfs/dbraw/zinc/41/79/71/396417971.db2.gz NYVJCQVWLNLRTO-UHFFFAOYSA-N 1 2 323.344 0.815 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2cccc3c2CCC3=O)C[C@@H]1CCO ZINC000584884042 396631391 /nfs/dbraw/zinc/63/13/91/396631391.db2.gz NDKDCFRPBQJTQT-LBPRGKRZSA-N 1 2 302.374 0.954 50 0 DCAALO C[N@H+]1CCN(C(=O)c2cccc3c2CCC3=O)C[C@@H]1CCO ZINC000584884042 396631393 /nfs/dbraw/zinc/63/13/93/396631393.db2.gz NDKDCFRPBQJTQT-LBPRGKRZSA-N 1 2 302.374 0.954 50 0 DCAALO O=C(Cn1nc(-c2ccco2)ccc1=O)NCCn1cc[nH+]c1 ZINC000604418589 397639468 /nfs/dbraw/zinc/63/94/68/397639468.db2.gz BEMOSRKUVSFWKD-UHFFFAOYSA-N 1 2 313.317 0.516 50 0 DCAALO COc1ccc(C(=O)N2CC[NH+]([C@@H]3CCN(C)C3=O)CC2)cc1 ZINC000116272012 286276471 /nfs/dbraw/zinc/27/64/71/286276471.db2.gz YUWJRTZKEFWNGB-OAHLLOKOSA-N 1 2 317.389 0.684 50 0 DCAALO COCCCS(=O)(=O)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000132137460 158308106 /nfs/dbraw/zinc/30/81/06/158308106.db2.gz LXTFNCZVDLAWSR-ZDUSSCGKSA-N 1 2 306.428 0.149 50 0 DCAALO CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)CCn1cc[nH+]c1 ZINC000330519151 159184862 /nfs/dbraw/zinc/18/48/62/159184862.db2.gz YXHMJTZXRHSZFW-LBPRGKRZSA-N 1 2 314.411 0.204 50 0 DCAALO Cn1c(=O)[nH]c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1=O ZINC000020412353 415155166 /nfs/dbraw/zinc/15/51/66/415155166.db2.gz WXNNBDUPPXJWHN-CYBMUJFWSA-N 1 2 312.329 0.496 50 0 biogenic DCAALO Cn1c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000020412353 415155185 /nfs/dbraw/zinc/15/51/85/415155185.db2.gz WXNNBDUPPXJWHN-CYBMUJFWSA-N 1 2 312.329 0.496 50 0 biogenic DCAALO Cc1cnc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cn1 ZINC000010718483 415148764 /nfs/dbraw/zinc/14/87/64/415148764.db2.gz OTLCFPPXXFCXTC-UHFFFAOYSA-N 1 2 313.361 0.947 50 0 DCAALO C[N@H+](CCn1nc2ccccn2c1=O)CC(=O)N1CCCC1 ZINC000026909750 415170306 /nfs/dbraw/zinc/17/03/06/415170306.db2.gz CKPGYRIXQYCRLO-UHFFFAOYSA-N 1 2 303.366 0.050 50 0 DCAALO C[N@@H+](CCn1nc2ccccn2c1=O)CC(=O)N1CCCC1 ZINC000026909750 415170315 /nfs/dbraw/zinc/17/03/15/415170315.db2.gz CKPGYRIXQYCRLO-UHFFFAOYSA-N 1 2 303.366 0.050 50 0 DCAALO O=C1c2ccccc2C(=O)N1CCCC[N@@H+]1CCNC(=O)C1 ZINC000026848248 415171016 /nfs/dbraw/zinc/17/10/16/415171016.db2.gz ZFXVSNUVNCAXHA-UHFFFAOYSA-N 1 2 301.346 0.495 50 0 DCAALO O=C1c2ccccc2C(=O)N1CCCC[N@H+]1CCNC(=O)C1 ZINC000026848248 415171022 /nfs/dbraw/zinc/17/10/22/415171022.db2.gz ZFXVSNUVNCAXHA-UHFFFAOYSA-N 1 2 301.346 0.495 50 0 DCAALO CNC(=O)NC(=O)CC[N@H+](C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000044907416 415230277 /nfs/dbraw/zinc/23/02/77/415230277.db2.gz RIJDMTQJQBMZQU-UHFFFAOYSA-N 1 2 317.349 0.201 50 0 DCAALO CNC(=O)NC(=O)CC[N@@H+](C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000044907416 415230283 /nfs/dbraw/zinc/23/02/83/415230283.db2.gz RIJDMTQJQBMZQU-UHFFFAOYSA-N 1 2 317.349 0.201 50 0 DCAALO NS(=O)(=O)c1ccc(N[C@H]2CCN(c3cccc[nH+]3)C2)nc1 ZINC000342789155 415297889 /nfs/dbraw/zinc/29/78/89/415297889.db2.gz ZVXCTADEMMWVMD-NSHDSACASA-N 1 2 319.390 0.815 50 0 DCAALO CC(C)[N@H+](CC(N)=O)CC(=O)NCCN1CCc2ccccc21 ZINC000051477088 415311238 /nfs/dbraw/zinc/31/12/38/415311238.db2.gz NVNUZPGBBOHFIX-UHFFFAOYSA-N 1 2 318.421 0.361 50 0 DCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)NCCN1CCc2ccccc21 ZINC000051477088 415311245 /nfs/dbraw/zinc/31/12/45/415311245.db2.gz NVNUZPGBBOHFIX-UHFFFAOYSA-N 1 2 318.421 0.361 50 0 DCAALO Cc1nnc2c(N3CCN(c4cc[nH+]c(C)n4)CC3)nccn12 ZINC000353273498 415493904 /nfs/dbraw/zinc/49/39/04/415493904.db2.gz DLTFWPOFPIRLAO-UHFFFAOYSA-N 1 2 310.365 0.858 50 0 DCAALO CC[C@@H]1CN(C(=O)c2ccc(OC)nn2)C[C@H]1[NH+]1CCOCC1 ZINC000084736084 415500632 /nfs/dbraw/zinc/50/06/32/415500632.db2.gz URICKAZSSNCIFF-TZMCWYRMSA-N 1 2 320.393 0.668 50 0 DCAALO CCCc1noc2ncc(C(=O)N3CC[NH+](CCO)CC3)cc12 ZINC000075572796 415445290 /nfs/dbraw/zinc/44/52/90/415445290.db2.gz HGSKDKOZKIIAGQ-UHFFFAOYSA-N 1 2 318.377 0.925 50 0 DCAALO COc1ccc([C@@H]2C[C@@H]2C(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000075604801 415452537 /nfs/dbraw/zinc/45/25/37/415452537.db2.gz OOAJMLUNEUCJPO-HOTGVXAUSA-N 1 2 304.390 0.935 50 0 DCAALO CN1CC[N@H+](C)C[C@H]1CNS(=O)(=O)c1ccc(Cl)s1 ZINC000095957605 415569575 /nfs/dbraw/zinc/56/95/75/415569575.db2.gz DOPVMDNHIJQCKE-SECBINFHSA-N 1 2 323.871 0.926 50 0 DCAALO CN1CC[N@@H+](C)C[C@H]1CNS(=O)(=O)c1ccc(Cl)s1 ZINC000095957605 415569579 /nfs/dbraw/zinc/56/95/79/415569579.db2.gz DOPVMDNHIJQCKE-SECBINFHSA-N 1 2 323.871 0.926 50 0 DCAALO Cc1nc(CN[C@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCC2)oc1C ZINC000096407662 415577375 /nfs/dbraw/zinc/57/73/75/415577375.db2.gz XPTCILJDRLOWOT-QWHCGFSZSA-N 1 2 313.423 0.642 50 0 DCAALO C[N@@H+]1CCO[C@H](C(=O)N[C@@H](C[S@](C)=O)c2ccccc2)C1 ZINC000174323140 416076417 /nfs/dbraw/zinc/07/64/17/416076417.db2.gz GOTSNOMZBXSYGM-RXSFTSLZSA-N 1 2 310.419 0.553 50 0 DCAALO C[N@H+]1CCO[C@H](C(=O)N[C@@H](C[S@](C)=O)c2ccccc2)C1 ZINC000174323140 416076419 /nfs/dbraw/zinc/07/64/19/416076419.db2.gz GOTSNOMZBXSYGM-RXSFTSLZSA-N 1 2 310.419 0.553 50 0 DCAALO CCn1ncnc1C[N@@H+]1CCC[C@@H](c2nnc(CO)n2C)C1 ZINC000216242346 416327479 /nfs/dbraw/zinc/32/74/79/416327479.db2.gz BZPWWXAJGQNTOF-LLVKDONJSA-N 1 2 305.386 0.298 50 0 DCAALO CCn1ncnc1C[N@H+]1CCC[C@@H](c2nnc(CO)n2C)C1 ZINC000216242346 416327480 /nfs/dbraw/zinc/32/74/80/416327480.db2.gz BZPWWXAJGQNTOF-LLVKDONJSA-N 1 2 305.386 0.298 50 0 DCAALO CCn1nncc1CNC(=O)N[C@@H](c1[nH+]ccn1C)C1CC1 ZINC000527928409 417286790 /nfs/dbraw/zinc/28/67/90/417286790.db2.gz BUJBPQUGLNRBLN-GFCCVEGCSA-N 1 2 303.370 0.982 50 0 DCAALO O=C(NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1)c1ccccn1 ZINC000044911479 303785890 /nfs/dbraw/zinc/78/58/90/303785890.db2.gz WFXUIMCVQWSSBG-ZFWWWQNUSA-N 1 2 305.378 0.549 50 0 DCAALO CCc1nc(S(=O)(=O)NCC2(Cn3cc[nH+]c3)CC2)c[nH]1 ZINC000534579026 334288681 /nfs/dbraw/zinc/28/86/81/334288681.db2.gz DLCFHKKMMNQTKH-UHFFFAOYSA-N 1 2 309.395 0.927 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)c2cccc(-n3cnnc3)c2)C1 ZINC000534634225 334308788 /nfs/dbraw/zinc/30/87/88/334308788.db2.gz HJSQWRVVPHQYCT-CQSZACIVSA-N 1 2 301.350 0.328 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)c2cccc(-n3cnnc3)c2)C1 ZINC000534634225 334308789 /nfs/dbraw/zinc/30/87/89/334308789.db2.gz HJSQWRVVPHQYCT-CQSZACIVSA-N 1 2 301.350 0.328 50 0 DCAALO CCn1c(C)cc(C)c(C(=O)NCC[NH+]2CCOCC2)c1=O ZINC000215881041 545939148 /nfs/dbraw/zinc/93/91/48/545939148.db2.gz SSEGZJVNCQYKJO-UHFFFAOYSA-N 1 2 307.394 0.547 50 0 DCAALO COCCOCC[NH+]1CCN(C(=O)Cc2c(C)n[nH]c2C)CC1 ZINC000585090558 546303425 /nfs/dbraw/zinc/30/34/25/546303425.db2.gz LYXNFETVQMEOHH-UHFFFAOYSA-N 1 2 324.425 0.376 50 0 DCAALO CN(CCn1cc[nH+]c1)C(=O)NC[C@H](CO)Cc1ccco1 ZINC000670473341 547101302 /nfs/dbraw/zinc/10/13/02/547101302.db2.gz RYYOHYCVAZUNSM-CYBMUJFWSA-N 1 2 306.366 0.969 50 0 DCAALO Cc1noc([C@H]2CN(C3C[NH+](Cc4cccn4C)C3)CCO2)n1 ZINC000685941193 548746921 /nfs/dbraw/zinc/74/69/21/548746921.db2.gz UPQDTQVEWCFOSG-OAHLLOKOSA-N 1 2 317.393 0.974 50 0 DCAALO CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1Cc2cnc(C)cc2C1 ZINC000299775008 659642593 /nfs/dbraw/zinc/64/25/93/659642593.db2.gz KMQPEARTMWCWOV-AWEZNQCLSA-N 1 2 302.378 0.443 50 0 DCAALO CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1Cc2cnc(C)cc2C1 ZINC000299775008 659642594 /nfs/dbraw/zinc/64/25/94/659642594.db2.gz KMQPEARTMWCWOV-AWEZNQCLSA-N 1 2 302.378 0.443 50 0 DCAALO Cc1cc(C[NH+]2CCN(S(N)(=O)=O)CC2)c2ccccc2n1 ZINC000074331313 668385530 /nfs/dbraw/zinc/38/55/30/668385530.db2.gz RRIHRNUNDYMYQK-UHFFFAOYSA-N 1 2 320.418 0.864 50 0 DCAALO CCn1ncnc1C[NH+]1CCC(CNC(=O)[C@@H]2CCOC2)CC1 ZINC000823609722 758255382 /nfs/dbraw/zinc/25/53/82/758255382.db2.gz JMPMULLUGZRHOV-CQSZACIVSA-N 1 2 321.425 0.663 50 0 DCAALO COCCOCC(=O)N1CCCCC[C@@H]1C[NH+]1CCOCC1 ZINC000581787729 760248157 /nfs/dbraw/zinc/24/81/57/760248157.db2.gz AQIFCSRCBDGVKU-OAHLLOKOSA-N 1 2 314.426 0.753 50 0 DCAALO NC(=O)Cn1cc[nH+]c1C1CCN(C(=O)N2CCCC2)CC1 ZINC000095500712 185374700 /nfs/dbraw/zinc/37/47/00/185374700.db2.gz XQRUOCANPSDYAC-UHFFFAOYSA-N 1 2 305.382 0.764 50 0 DCAALO CC[C@@H](C(N)=O)[NH+]1CCN(Cc2nccn2C(F)F)CC1 ZINC000078970655 185137258 /nfs/dbraw/zinc/13/72/58/185137258.db2.gz BOWMUEYNNDONJW-JTQLQIEISA-N 1 2 301.341 0.660 50 0 DCAALO CC(=O)C(=O)N1CCC[C@H](c2nnc(Cn3cc[nH+]c3)n2C)C1 ZINC000095389152 185351311 /nfs/dbraw/zinc/35/13/11/185351311.db2.gz MAQAQDQSAGIMDH-LBPRGKRZSA-N 1 2 316.365 0.355 50 0 DCAALO CN(Cc1[nH+]ccn1CC(F)(F)F)c1ccc(C(N)=O)nn1 ZINC000095409109 185356832 /nfs/dbraw/zinc/35/68/32/185356832.db2.gz WIHMQGBLZWJEOW-UHFFFAOYSA-N 1 2 314.271 0.971 50 0 DCAALO CN(Cc1[nH]cc[nH+]1)C(=O)[C@H]1COCCN1CC(F)(F)F ZINC000329574817 282589152 /nfs/dbraw/zinc/58/91/52/282589152.db2.gz VLFHHFHVHMJUMU-SECBINFHSA-N 1 2 306.288 0.631 50 0 DCAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NC ZINC000072147224 191052855 /nfs/dbraw/zinc/05/28/55/191052855.db2.gz QGXBTEVZHPFWJW-CYBMUJFWSA-N 1 2 305.378 0.522 50 0 DCAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NC ZINC000072147224 191052858 /nfs/dbraw/zinc/05/28/58/191052858.db2.gz QGXBTEVZHPFWJW-CYBMUJFWSA-N 1 2 305.378 0.522 50 0 DCAALO CCn1nc(C)c(NC(=O)C[N@@H+]2CC[C@H](CO)[C@@H](O)C2)c1C ZINC000072168348 191067009 /nfs/dbraw/zinc/06/70/09/191067009.db2.gz LYSDZQZZZGZPBS-OLZOCXBDSA-N 1 2 310.398 0.133 50 0 DCAALO CCn1nc(C)c(NC(=O)C[N@H+]2CC[C@H](CO)[C@@H](O)C2)c1C ZINC000072168348 191067011 /nfs/dbraw/zinc/06/70/11/191067011.db2.gz LYSDZQZZZGZPBS-OLZOCXBDSA-N 1 2 310.398 0.133 50 0 DCAALO O[C@@H](COc1ccc2c(c1)OCO2)C[NH+]1CC(n2cccn2)C1 ZINC000072254018 191086765 /nfs/dbraw/zinc/08/67/65/191086765.db2.gz MIURIKYQPUOFAF-CYBMUJFWSA-N 1 2 317.345 0.908 50 0 DCAALO CC(C)N1C[C@H](NC(=O)N[C@H](C)C[NH+]2CCOCC2)CC1=O ZINC000072293236 191109343 /nfs/dbraw/zinc/10/93/43/191109343.db2.gz NDYVYDAWJIEPBS-CHWSQXEVSA-N 1 2 312.414 0.016 50 0 DCAALO Cc1ncc2c(c1CNC(=O)CCc1cc(=O)[nH]o1)CC[NH2+]C2 ZINC000072458873 191172708 /nfs/dbraw/zinc/17/27/08/191172708.db2.gz BLWMUDJCCHZLOD-UHFFFAOYSA-N 1 2 316.361 0.978 50 0 DCAALO CC(C)([NH2+]CC(=O)N[C@H]1CCCCNC1=O)c1nccs1 ZINC000072662831 191210380 /nfs/dbraw/zinc/21/03/80/191210380.db2.gz KFCNXXXQLNGWLD-JTQLQIEISA-N 1 2 310.423 0.753 50 0 DCAALO O=C([C@@H]1CCCO1)N1CC[NH+](C[C@@H]2CC3(CCC3)C(=O)O2)CC1 ZINC000191921249 296020733 /nfs/dbraw/zinc/02/07/33/296020733.db2.gz OTIFYJNIRIRHOZ-KBPBESRZSA-N 1 2 322.405 0.795 50 0 DCAALO O=C(Cn1cc[nH+]c1)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2 ZINC000091769797 193104471 /nfs/dbraw/zinc/10/44/71/193104471.db2.gz OSGOJPUKGFTTKY-UONOGXRCSA-N 1 2 312.377 0.801 50 0 DCAALO CSCC(=O)N[C@H]1C[N@H+](CC(N)=O)C[C@@H]1c1ccccc1 ZINC000092046922 193147759 /nfs/dbraw/zinc/14/77/59/193147759.db2.gz VPEAVWYKSPKUDX-OLZOCXBDSA-N 1 2 307.419 0.419 50 0 DCAALO CSCC(=O)N[C@H]1C[N@@H+](CC(N)=O)C[C@@H]1c1ccccc1 ZINC000092046922 193147760 /nfs/dbraw/zinc/14/77/60/193147760.db2.gz VPEAVWYKSPKUDX-OLZOCXBDSA-N 1 2 307.419 0.419 50 0 DCAALO O=C([C@H]1CCCN(c2cccc[nH+]2)C1)N1CCS(=O)(=O)CC1 ZINC000096151667 193553279 /nfs/dbraw/zinc/55/32/79/193553279.db2.gz XBSVKTYJNDKRBI-ZDUSSCGKSA-N 1 2 323.418 0.555 50 0 DCAALO C[C@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC(C(N)=O)CC1 ZINC000012791451 181798617 /nfs/dbraw/zinc/79/86/17/181798617.db2.gz JOFULRJWKQEPOS-MRVPVSSYSA-N 1 2 324.406 0.371 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000021132579 182266310 /nfs/dbraw/zinc/26/63/10/182266310.db2.gz YPZQMDULMRAUCV-GFCCVEGCSA-N 1 2 316.365 0.191 50 0 DCAALO O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000040513605 183087853 /nfs/dbraw/zinc/08/78/53/183087853.db2.gz AYNGZYFVHHEKKI-AWEZNQCLSA-N 1 2 319.386 0.848 50 0 DCAALO Cc1nnc(C[NH+]2CCC(NC(=O)c3cnn(C)c3)CC2)o1 ZINC000040540603 183097003 /nfs/dbraw/zinc/09/70/03/183097003.db2.gz AGSAYVVUOYTKJK-UHFFFAOYSA-N 1 2 304.354 0.506 50 0 DCAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H](C)c2nc(N)nc(N(C)C)n2)C1 ZINC000105131772 194077994 /nfs/dbraw/zinc/07/79/94/194077994.db2.gz OVLZEPUSHKAOKO-GHMZBOCLSA-N 1 2 322.413 0.856 50 0 DCAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@H](C)c2nc(N)nc(N(C)C)n2)C1 ZINC000105131772 194077996 /nfs/dbraw/zinc/07/79/96/194077996.db2.gz OVLZEPUSHKAOKO-GHMZBOCLSA-N 1 2 322.413 0.856 50 0 DCAALO CC(C)N1C[C@@H](C(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1=O ZINC000106559105 194231037 /nfs/dbraw/zinc/23/10/37/194231037.db2.gz FTJRBIRWJFGBDZ-MJBXVCDLSA-N 1 2 311.426 0.469 50 0 DCAALO CC(C)N1C[C@@H](C(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1=O ZINC000106559105 194231039 /nfs/dbraw/zinc/23/10/39/194231039.db2.gz FTJRBIRWJFGBDZ-MJBXVCDLSA-N 1 2 311.426 0.469 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)CCc2ccc3c(c2)OCO3)C1 ZINC000058332531 184106559 /nfs/dbraw/zinc/10/65/59/184106559.db2.gz ABZHXYYJGGBRDS-CYBMUJFWSA-N 1 2 306.362 0.795 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)CCc2ccc3c(c2)OCO3)C1 ZINC000058332531 184106561 /nfs/dbraw/zinc/10/65/61/184106561.db2.gz ABZHXYYJGGBRDS-CYBMUJFWSA-N 1 2 306.362 0.795 50 0 DCAALO COC(=O)c1scc(C)c1NC(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000059595137 184139485 /nfs/dbraw/zinc/13/94/85/184139485.db2.gz FYFFNZRQWCRDPD-QMMMGPOBSA-N 1 2 311.363 0.260 50 0 DCAALO Nc1nc(Cl)cc(Nc2ccc(N3CCNC(=O)C3)[nH+]c2)n1 ZINC000096308210 257272213 /nfs/dbraw/zinc/27/22/13/257272213.db2.gz XPLXZPOPIWDBCM-UHFFFAOYSA-N 1 2 319.756 0.787 50 0 DCAALO CN(C[C@H]1Cc2ccccc2C[N@@H+]1C)C(=O)Cc1n[nH]c(=O)[nH]1 ZINC000426722353 257243678 /nfs/dbraw/zinc/24/36/78/257243678.db2.gz CVQUSMCIOMAGTM-CYBMUJFWSA-N 1 2 315.377 0.568 50 0 DCAALO CN(C[C@H]1Cc2ccccc2C[N@H+]1C)C(=O)Cc1n[nH]c(=O)[nH]1 ZINC000426722353 257243680 /nfs/dbraw/zinc/24/36/80/257243680.db2.gz CVQUSMCIOMAGTM-CYBMUJFWSA-N 1 2 315.377 0.568 50 0 DCAALO CN(C[C@@H]1Cc2ccccc2C[N@@H+]1C)C(=O)Cc1n[nH]c(=O)[nH]1 ZINC000426722354 257243889 /nfs/dbraw/zinc/24/38/89/257243889.db2.gz CVQUSMCIOMAGTM-ZDUSSCGKSA-N 1 2 315.377 0.568 50 0 DCAALO CN(C[C@@H]1Cc2ccccc2C[N@H+]1C)C(=O)Cc1n[nH]c(=O)[nH]1 ZINC000426722354 257243891 /nfs/dbraw/zinc/24/38/91/257243891.db2.gz CVQUSMCIOMAGTM-ZDUSSCGKSA-N 1 2 315.377 0.568 50 0 DCAALO CN1CCN(CC(=O)N2CCC(Cn3cc[nH+]c3)CC2)C1=O ZINC000426471705 257249770 /nfs/dbraw/zinc/24/97/70/257249770.db2.gz UAXJKJNWTLBWJM-UHFFFAOYSA-N 1 2 305.382 0.489 50 0 DCAALO O=C(Cn1cnc2ccsc2c1=O)N1CCn2c[nH+]cc2C1 ZINC000426372314 257253089 /nfs/dbraw/zinc/25/30/89/257253089.db2.gz QMHRXFWAWNUALO-UHFFFAOYSA-N 1 2 315.358 0.697 50 0 DCAALO CSC1=[NH+][C@@H]2[C@H](C(C)=O)C(=O)N(c3ccccc3)[C@H]2NN1 ZINC000334157469 257261896 /nfs/dbraw/zinc/26/18/96/257261896.db2.gz DQZQSFIODUGNKW-QJPTWQEYSA-N 1 2 304.375 0.760 50 0 DCAALO Cc1cnc(C(=O)NCc2ccc[nH+]c2N2CCOCC2)cn1 ZINC000012989695 395688237 /nfs/dbraw/zinc/68/82/37/395688237.db2.gz NXYYSBSEBQBCTN-UHFFFAOYSA-N 1 2 313.361 0.947 50 0 DCAALO CSc1cccc(C[N@@H+]2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)c1 ZINC000014535483 395689469 /nfs/dbraw/zinc/68/94/69/395689469.db2.gz MZJREGHPPQHAPD-BXUZGUMPSA-N 1 2 319.430 0.940 50 0 DCAALO CSc1cccc(C[N@H+]2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)c1 ZINC000014535483 395689470 /nfs/dbraw/zinc/68/94/70/395689470.db2.gz MZJREGHPPQHAPD-BXUZGUMPSA-N 1 2 319.430 0.940 50 0 DCAALO C[C@@H]1C[C@@H]1C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462328 395692461 /nfs/dbraw/zinc/69/24/61/395692461.db2.gz XKDJWXHCVZJHOG-MNOVXSKESA-N 1 2 300.366 0.668 50 0 DCAALO Cn1nc(C(=O)NCc2ccccc2Cn2cc[nH+]c2)ccc1=O ZINC000032313473 395710473 /nfs/dbraw/zinc/71/04/73/395710473.db2.gz PJYRBJWXGQXXEM-UHFFFAOYSA-N 1 2 323.356 0.955 50 0 DCAALO COc1ccc(NC(=O)NC[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000032796845 395713719 /nfs/dbraw/zinc/71/37/19/395713719.db2.gz SRSBUJSIYBYKMB-ZDUSSCGKSA-N 1 2 309.366 0.510 50 0 DCAALO CC(C)c1noc(CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)n1 ZINC000032905033 395714333 /nfs/dbraw/zinc/71/43/33/395714333.db2.gz WQLPLAJEAOYNCM-GFCCVEGCSA-N 1 2 321.425 0.978 50 0 DCAALO O=c1c2ccc(F)cc2ncn1C[C@H](O)C[NH+]1CCOCC1 ZINC000028690006 395696277 /nfs/dbraw/zinc/69/62/77/395696277.db2.gz XDTQAWBMDAYGIA-GFCCVEGCSA-N 1 2 307.325 0.229 50 0 DCAALO O=C1CCCN1CCC[N@@H+]1CCO[C@H](CNc2cccnn2)C1 ZINC000084429223 395697332 /nfs/dbraw/zinc/69/73/32/395697332.db2.gz YFSLPNLKDKKUNO-CQSZACIVSA-N 1 2 319.409 0.602 50 0 DCAALO O=C1CCCN1CCC[N@H+]1CCO[C@H](CNc2cccnn2)C1 ZINC000084429223 395697335 /nfs/dbraw/zinc/69/73/35/395697335.db2.gz YFSLPNLKDKKUNO-CQSZACIVSA-N 1 2 319.409 0.602 50 0 DCAALO C/C=C/C=C\C(=O)N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000096102350 395744440 /nfs/dbraw/zinc/74/44/40/395744440.db2.gz RICRYDUYPCCOKB-LTNWXPLMSA-N 1 2 321.421 0.510 50 0 DCAALO CCc1ccc(C[NH+]2CCN(C(=O)Cn3cnnn3)CC2)s1 ZINC000096414531 395752955 /nfs/dbraw/zinc/75/29/55/395752955.db2.gz SXJSHCXFDQKGPK-UHFFFAOYSA-N 1 2 320.422 0.641 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)N[C@@H]1CCCOC1 ZINC000096436387 395753510 /nfs/dbraw/zinc/75/35/10/395753510.db2.gz PBJMPQYXBTUWIS-CQSZACIVSA-N 1 2 304.394 0.499 50 0 DCAALO NC(=O)c1cccc(OCC(=O)N[C@H]2CCc3[nH+]ccn3C2)c1 ZINC000097197709 395755578 /nfs/dbraw/zinc/75/55/78/395755578.db2.gz UUNHGNZDMLPXDK-LBPRGKRZSA-N 1 2 314.345 0.492 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cccc(-n3cnnn3)c1)C2 ZINC000097198107 395755610 /nfs/dbraw/zinc/75/56/10/395755610.db2.gz LFDMRTAHXLOIML-ZDUSSCGKSA-N 1 2 323.360 0.912 50 0 DCAALO CC(C)(C)c1cn2c([nH+]1)CC[C@@H](NC(=O)Cn1cnnn1)C2 ZINC000097199194 395755735 /nfs/dbraw/zinc/75/57/35/395755735.db2.gz GQMFTINYNKRFTJ-SNVBAGLBSA-N 1 2 303.370 0.298 50 0 DCAALO C[C@H](C(N)=O)N1CC[NH+](CCC(=O)c2ccc(F)cc2)CC1 ZINC000097232031 395756696 /nfs/dbraw/zinc/75/66/96/395756696.db2.gz XAVZTQZKEIWKIQ-GFCCVEGCSA-N 1 2 307.369 0.890 50 0 DCAALO O=C([O-])[C@H]1C[NH2+]CC[N@H+](Cc2cc(-c3ccccn3)no2)C1 ZINC000097636735 395760026 /nfs/dbraw/zinc/76/00/26/395760026.db2.gz VEXNERXXSWSREK-NSHDSACASA-N 1 2 302.334 0.843 50 0 DCAALO O=C([O-])[C@H]1C[NH2+]CC[N@@H+](Cc2cc(-c3ccccn3)no2)C1 ZINC000097636735 395760028 /nfs/dbraw/zinc/76/00/28/395760028.db2.gz VEXNERXXSWSREK-NSHDSACASA-N 1 2 302.334 0.843 50 0 DCAALO Nc1cc[nH+]c(N2CCN(Cc3nccs3)C[C@H](O)C2)n1 ZINC000097756416 395760118 /nfs/dbraw/zinc/76/01/18/395760118.db2.gz PHCGAULAZWCAIS-JTQLQIEISA-N 1 2 306.395 0.198 50 0 DCAALO Cc1[nH]c2ccc(CC(=O)N3CC[C@@](C)(O)[C@@H](O)C3)cc2[nH+]1 ZINC000097717225 395760340 /nfs/dbraw/zinc/76/03/40/395760340.db2.gz USLLYFHFWGNLFO-GOEBONIOSA-N 1 2 303.362 0.758 50 0 DCAALO Cc1[nH]c2cc(CC(=O)N3CC[C@@](C)(O)[C@@H](O)C3)ccc2[nH+]1 ZINC000097717225 395760342 /nfs/dbraw/zinc/76/03/42/395760342.db2.gz USLLYFHFWGNLFO-GOEBONIOSA-N 1 2 303.362 0.758 50 0 DCAALO O=C(CC1=CSC2=[NH+]CCN12)N1CCC[C@@]2(CNC(=O)O2)C1 ZINC000102295877 395769499 /nfs/dbraw/zinc/76/94/99/395769499.db2.gz PVSVNVWXCZVPEH-CQSZACIVSA-N 1 2 322.390 0.737 50 0 DCAALO C[NH+](C)[C@@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccco1 ZINC000048261379 395811574 /nfs/dbraw/zinc/81/15/74/395811574.db2.gz HCRBONQYZXICIS-QWRGUYRKSA-N 1 2 315.395 0.369 50 0 DCAALO Nc1cc(N2CC[N@H+](CC3CCC3)C[C@@H](C(=O)[O-])C2)nc[nH+]1 ZINC000217930161 395840849 /nfs/dbraw/zinc/84/08/49/395840849.db2.gz PQMRMTBYPWURHM-GFCCVEGCSA-N 1 2 305.382 0.682 50 0 DCAALO Nc1cc(N2CC[N@@H+](CC3CCC3)C[C@@H](C(=O)[O-])C2)nc[nH+]1 ZINC000217930161 395840852 /nfs/dbraw/zinc/84/08/52/395840852.db2.gz PQMRMTBYPWURHM-GFCCVEGCSA-N 1 2 305.382 0.682 50 0 DCAALO C[C@H](C(=O)NCCc1c[nH]c2ccccc12)[N@H+](C)CC(N)=O ZINC000052831360 395871199 /nfs/dbraw/zinc/87/11/99/395871199.db2.gz SKAISCYYXPIJNG-LLVKDONJSA-N 1 2 302.378 0.632 50 0 DCAALO C[C@H](C(=O)NCCc1c[nH]c2ccccc12)[N@@H+](C)CC(N)=O ZINC000052831360 395871202 /nfs/dbraw/zinc/87/12/02/395871202.db2.gz SKAISCYYXPIJNG-LLVKDONJSA-N 1 2 302.378 0.632 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)cc1F ZINC000229552806 395875380 /nfs/dbraw/zinc/87/53/80/395875380.db2.gz FJYQBIVXOYXEIO-DOMZBBRYSA-N 1 2 324.331 0.991 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)cc1F ZINC000229552806 395875383 /nfs/dbraw/zinc/87/53/83/395875383.db2.gz FJYQBIVXOYXEIO-DOMZBBRYSA-N 1 2 324.331 0.991 50 0 DCAALO COc1ccc(C[N@@H+]2CC[C@H](NS(=O)(=O)N(C)C)C2)cn1 ZINC000065267424 395992016 /nfs/dbraw/zinc/99/20/16/395992016.db2.gz LCJPYCYJBJQDAL-LBPRGKRZSA-N 1 2 314.411 0.061 50 0 DCAALO COc1ccc(C[N@H+]2CC[C@H](NS(=O)(=O)N(C)C)C2)cn1 ZINC000065267424 395992019 /nfs/dbraw/zinc/99/20/19/395992019.db2.gz LCJPYCYJBJQDAL-LBPRGKRZSA-N 1 2 314.411 0.061 50 0 DCAALO CCOc1ccnc(N2CC[NH+](CC(=O)NC(C)C)CC2)n1 ZINC000065382658 395992782 /nfs/dbraw/zinc/99/27/82/395992782.db2.gz VKCZGFHIHQONQW-UHFFFAOYSA-N 1 2 307.398 0.522 50 0 DCAALO Cc1ncccc1C(=O)O[C@@H](C)C(=O)NCC[NH+]1CCOCC1 ZINC000252499139 396021991 /nfs/dbraw/zinc/02/19/91/396021991.db2.gz RWBMSMQJDJZYDX-ZDUSSCGKSA-N 1 2 321.377 0.384 50 0 DCAALO O=C(Cc1c[nH]c[nH+]1)N[C@@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1 ZINC000252536492 396022424 /nfs/dbraw/zinc/02/24/24/396022424.db2.gz IRYHMLYZLVHDEA-CFVMTHIKSA-N 1 2 300.362 0.846 50 0 DCAALO O=C(Cc1c[nH+]c[nH]1)N[C@@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1 ZINC000252536492 396022428 /nfs/dbraw/zinc/02/24/28/396022428.db2.gz IRYHMLYZLVHDEA-CFVMTHIKSA-N 1 2 300.362 0.846 50 0 DCAALO CN(C[C@@H]1CCCC[C@@H]1O)C(=O)NC[C@H]1C[NH+]2CCN1CC2 ZINC000253369617 396026126 /nfs/dbraw/zinc/02/61/26/396026126.db2.gz FPZNLTJOYRMHSN-KKUMJFAQSA-N 1 2 310.442 0.179 50 0 DCAALO CCOc1ccnc(N2CCN(Cc3[nH+]ccn3C)CC2)n1 ZINC000069778797 396090369 /nfs/dbraw/zinc/09/03/69/396090369.db2.gz YOKGMZBWFMSQOM-UHFFFAOYSA-N 1 2 302.382 0.931 50 0 DCAALO Cc1noc([C@H](C)N2CC[NH+](Cc3cnn(CCO)c3)CC2)n1 ZINC000069950503 396096640 /nfs/dbraw/zinc/09/66/40/396096640.db2.gz LSUVTUHUWRFROC-LBPRGKRZSA-N 1 2 320.397 0.446 50 0 DCAALO C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)Nn1cnc2ccccc21 ZINC000071882586 396123823 /nfs/dbraw/zinc/12/38/23/396123823.db2.gz GUDSQVQVRYVEJD-ZDUSSCGKSA-N 1 2 316.409 0.925 50 0 DCAALO CC(C)n1cnnc1[C@H](C)NC(=O)c1cn2c(n1)C[NH2+]CC2 ZINC000072138996 396127488 /nfs/dbraw/zinc/12/74/88/396127488.db2.gz WPHKYEVBPYQZRH-JTQLQIEISA-N 1 2 303.370 0.650 50 0 DCAALO CNC(=O)NC(=O)C[N@@H+]1CCCN(C(=O)CC2CCCC2)CC1 ZINC000069379249 396076610 /nfs/dbraw/zinc/07/66/10/396076610.db2.gz FMQUBUXYXSKIGO-UHFFFAOYSA-N 1 2 324.425 0.557 50 0 DCAALO CNC(=O)NC(=O)C[N@H+]1CCCN(C(=O)CC2CCCC2)CC1 ZINC000069379249 396076613 /nfs/dbraw/zinc/07/66/13/396076613.db2.gz FMQUBUXYXSKIGO-UHFFFAOYSA-N 1 2 324.425 0.557 50 0 DCAALO Cc1nc(C)n(C[C@@H]2CCCC[N@@H+]2CCS(C)(=O)=O)n1 ZINC000069597856 396084341 /nfs/dbraw/zinc/08/43/41/396084341.db2.gz ASOSZLBHUIKLJV-ZDUSSCGKSA-N 1 2 300.428 0.794 50 0 DCAALO Cc1nc(C)n(C[C@@H]2CCCC[N@H+]2CCS(C)(=O)=O)n1 ZINC000069597856 396084343 /nfs/dbraw/zinc/08/43/43/396084343.db2.gz ASOSZLBHUIKLJV-ZDUSSCGKSA-N 1 2 300.428 0.794 50 0 DCAALO O=C(c1ccc(-n2cccn2)c(F)c1)N1CC[NH+](CCO)CC1 ZINC000078783427 396253537 /nfs/dbraw/zinc/25/35/37/396253537.db2.gz NVJUXXWUTIJPDH-UHFFFAOYSA-N 1 2 318.352 0.762 50 0 DCAALO C[C@@H]1C[C@H](C)CN(C(=O)C[N@H+](C)C2CCS(=O)(=O)CC2)C1 ZINC000079470050 396264955 /nfs/dbraw/zinc/26/49/55/396264955.db2.gz KJNSYVNGJSSWOS-BETUJISGSA-N 1 2 316.467 1.000 50 0 DCAALO C[C@@H]1C[C@H](C)CN(C(=O)C[N@@H+](C)C2CCS(=O)(=O)CC2)C1 ZINC000079470050 396264960 /nfs/dbraw/zinc/26/49/60/396264960.db2.gz KJNSYVNGJSSWOS-BETUJISGSA-N 1 2 316.467 1.000 50 0 DCAALO CCc1nc(C[N@@H+]2CCC[C@]3(CCC(=O)N(CCO)C3)C2)no1 ZINC000077421721 396221895 /nfs/dbraw/zinc/22/18/95/396221895.db2.gz MQJDZCBUUJLWEU-INIZCTEOSA-N 1 2 322.409 0.829 50 0 DCAALO CCc1nc(C[N@H+]2CCC[C@]3(CCC(=O)N(CCO)C3)C2)no1 ZINC000077421721 396221898 /nfs/dbraw/zinc/22/18/98/396221898.db2.gz MQJDZCBUUJLWEU-INIZCTEOSA-N 1 2 322.409 0.829 50 0 DCAALO O=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1ccccn1 ZINC000044911476 415232906 /nfs/dbraw/zinc/23/29/06/415232906.db2.gz WFXUIMCVQWSSBG-UKRRQHHQSA-N 1 2 305.378 0.549 50 0 DCAALO Cc1cc(C)n2ncc(C(=O)N[C@H](C)C[NH+]3CCOCC3)c2n1 ZINC000044943364 415234090 /nfs/dbraw/zinc/23/40/90/415234090.db2.gz IEPURQHGQHKRAN-GFCCVEGCSA-N 1 2 317.393 0.797 50 0 DCAALO Cc1cc(C)n2nc(C(=O)N[C@H](C)C[NH+]3CCOCC3)nc2n1 ZINC000044943505 415235350 /nfs/dbraw/zinc/23/53/50/415235350.db2.gz NOALOTFFIAHWSR-LLVKDONJSA-N 1 2 318.381 0.192 50 0 DCAALO Cc1cc(C)n(C[C@H](C)CNC(=O)NCC[NH+]2CCOCC2)n1 ZINC000044946695 415236211 /nfs/dbraw/zinc/23/62/11/415236211.db2.gz UYXRPSZRVPHSFV-CYBMUJFWSA-N 1 2 323.441 0.767 50 0 DCAALO NC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)N1CCC(c2ccccc2)=N1 ZINC000044871310 415227713 /nfs/dbraw/zinc/22/77/13/415227713.db2.gz LOMBLRFGKPDYKQ-HNNXBMFYSA-N 1 2 314.389 0.963 50 0 DCAALO NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)N1CCC(c2ccccc2)=N1 ZINC000044871310 415227719 /nfs/dbraw/zinc/22/77/19/415227719.db2.gz LOMBLRFGKPDYKQ-HNNXBMFYSA-N 1 2 314.389 0.963 50 0 DCAALO CN(C)C(=O)C1CC[NH+](Cc2nnnn2-c2ccccc2)CC1 ZINC000044871649 415228627 /nfs/dbraw/zinc/22/86/27/415228627.db2.gz PCFSNPWTAQZYIV-UHFFFAOYSA-N 1 2 314.393 0.963 50 0 DCAALO CC(C)CNC(=O)c1cccc(C[N@@H+]2CCO[C@H](C(N)=O)C2)c1 ZINC000066830921 415366783 /nfs/dbraw/zinc/36/67/83/415366783.db2.gz SXYCHKGZTMABFL-HNNXBMFYSA-N 1 2 319.405 0.759 50 0 DCAALO CC(C)CNC(=O)c1cccc(C[N@H+]2CCO[C@H](C(N)=O)C2)c1 ZINC000066830921 415366788 /nfs/dbraw/zinc/36/67/88/415366788.db2.gz SXYCHKGZTMABFL-HNNXBMFYSA-N 1 2 319.405 0.759 50 0 DCAALO Cc1noc(C)c1C[N@H+](C)CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000095949343 415564321 /nfs/dbraw/zinc/56/43/21/415564321.db2.gz PYKVLNRFQMLIRF-LBPRGKRZSA-N 1 2 308.382 0.447 50 0 DCAALO Cc1noc(C)c1C[N@@H+](C)CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000095949343 415564329 /nfs/dbraw/zinc/56/43/29/415564329.db2.gz PYKVLNRFQMLIRF-LBPRGKRZSA-N 1 2 308.382 0.447 50 0 DCAALO CC(C)CS(=O)(=O)NC[C@@H](C(C)C)[NH+]1CCN(C)CC1 ZINC000096428371 415582240 /nfs/dbraw/zinc/58/22/40/415582240.db2.gz MQSMWCXAVMYATD-AWEZNQCLSA-N 1 2 305.488 0.834 50 0 DCAALO O=C(NCCC[N@@H+]1CCNC(=O)C1)Nc1ccc2c[nH]nc2c1 ZINC000299800206 416070789 /nfs/dbraw/zinc/07/07/89/416070789.db2.gz WABICEHDHJYFFQ-UHFFFAOYSA-N 1 2 316.365 0.506 50 0 DCAALO O=C(NCCC[N@H+]1CCNC(=O)C1)Nc1ccc2c[nH]nc2c1 ZINC000299800206 416070794 /nfs/dbraw/zinc/07/07/94/416070794.db2.gz WABICEHDHJYFFQ-UHFFFAOYSA-N 1 2 316.365 0.506 50 0 DCAALO CC(C)NC(=O)C[N@H+](C)CC(=O)N1CC[C@]2(C1)CCCOC2 ZINC000341828432 416238809 /nfs/dbraw/zinc/23/88/09/416238809.db2.gz KHDCRMZBWJGEBD-INIZCTEOSA-N 1 2 311.426 0.472 50 0 DCAALO CC(C)NC(=O)C[N@@H+](C)CC(=O)N1CC[C@]2(C1)CCCOC2 ZINC000341828432 416238813 /nfs/dbraw/zinc/23/88/13/416238813.db2.gz KHDCRMZBWJGEBD-INIZCTEOSA-N 1 2 311.426 0.472 50 0 DCAALO Cc1cccc(OC[C@@H](O)C[N@@H+](C)[C@H]2CCS(=O)(=O)C2)c1 ZINC000239352619 416329952 /nfs/dbraw/zinc/32/99/52/416329952.db2.gz ACTKNOLLKBLYSD-KBPBESRZSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1cccc(OC[C@@H](O)C[N@H+](C)[C@H]2CCS(=O)(=O)C2)c1 ZINC000239352619 416329953 /nfs/dbraw/zinc/32/99/53/416329953.db2.gz ACTKNOLLKBLYSD-KBPBESRZSA-N 1 2 313.419 0.854 50 0 DCAALO c1nc(N2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)n[nH]1 ZINC000243932252 416330564 /nfs/dbraw/zinc/33/05/64/416330564.db2.gz BTTOTWKUTGNMMM-GFCCVEGCSA-N 1 2 301.350 0.767 50 0 DCAALO Cc1cc(C(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000154120897 301119047 /nfs/dbraw/zinc/11/90/47/301119047.db2.gz JXSMBUGCHPPXEF-DTORHVGOSA-N 1 2 317.349 0.155 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1ccccc1-c1nc[nH]n1 ZINC000534589585 334293677 /nfs/dbraw/zinc/29/36/77/334293677.db2.gz QQSCIJJMEOXEBS-GFCCVEGCSA-N 1 2 315.377 0.922 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1ccccc1-c1nnc[nH]1 ZINC000534589585 334293678 /nfs/dbraw/zinc/29/36/78/334293678.db2.gz QQSCIJJMEOXEBS-GFCCVEGCSA-N 1 2 315.377 0.922 50 0 DCAALO CNS(=O)(=O)CCC[N@@H+]1CCOC[C@@H]1c1cccn1C ZINC000131635268 337383211 /nfs/dbraw/zinc/38/32/11/337383211.db2.gz ZESIZSHBMOBYQD-CYBMUJFWSA-N 1 2 301.412 0.338 50 0 DCAALO CNS(=O)(=O)CCC[N@H+]1CCOC[C@@H]1c1cccn1C ZINC000131635268 337383212 /nfs/dbraw/zinc/38/32/12/337383212.db2.gz ZESIZSHBMOBYQD-CYBMUJFWSA-N 1 2 301.412 0.338 50 0 DCAALO C[N@@H+]1CCO[C@H](C(=O)N[C@H](C[S@@](C)=O)c2ccccc2)C1 ZINC000245408306 523947900 /nfs/dbraw/zinc/94/79/00/523947900.db2.gz GOTSNOMZBXSYGM-HKZYLEAXSA-N 1 2 310.419 0.553 50 0 DCAALO C[N@H+]1CCO[C@H](C(=O)N[C@H](C[S@@](C)=O)c2ccccc2)C1 ZINC000245408306 523947905 /nfs/dbraw/zinc/94/79/05/523947905.db2.gz GOTSNOMZBXSYGM-HKZYLEAXSA-N 1 2 310.419 0.553 50 0 DCAALO CN(CCCC[NH+]1CCOCC1)S(=O)(=O)c1cccnc1 ZINC000670450961 547096068 /nfs/dbraw/zinc/09/60/68/547096068.db2.gz IFKFIMMZAMCTGS-UHFFFAOYSA-N 1 2 313.423 0.815 50 0 DCAALO Cc1nnc(C[N@H+]2CCC[C@H](CNC(=O)c3cncn3C)C2)o1 ZINC000952980151 685601155 /nfs/dbraw/zinc/60/11/55/685601155.db2.gz VPFBVGVCEIEISI-GFCCVEGCSA-N 1 2 318.381 0.754 50 0 DCAALO Cc1nnc(C[N@@H+]2CCC[C@H](CNC(=O)c3cncn3C)C2)o1 ZINC000952980151 685601157 /nfs/dbraw/zinc/60/11/57/685601157.db2.gz VPFBVGVCEIEISI-GFCCVEGCSA-N 1 2 318.381 0.754 50 0 DCAALO Cc1cc(C(N)=O)c(NCCN(C)S(C)(=O)=O)[nH+]c1C ZINC001704297503 1179964421 /nfs/dbraw/zinc/96/44/21/1179964421.db2.gz BFJCONQORGVTHW-UHFFFAOYSA-N 1 2 300.384 0.101 50 0 DCAALO Cc1ccc(S(=O)(=O)N2C[C@@H]3COC[C@H](C2)[N@H+](C)C3)cc1 ZINC001704332537 1179976261 /nfs/dbraw/zinc/97/62/61/1179976261.db2.gz QULJESPGDWQONC-KGLIPLIRSA-N 1 2 310.419 0.946 50 0 DCAALO Cc1ccc(S(=O)(=O)N2C[C@@H]3COC[C@H](C2)[N@@H+](C)C3)cc1 ZINC001704332537 1179976262 /nfs/dbraw/zinc/97/62/62/1179976262.db2.gz QULJESPGDWQONC-KGLIPLIRSA-N 1 2 310.419 0.946 50 0 DCAALO Cc1nc([C@@H](C)NS(=O)(=O)N2CC[NH+](C)CC2)cs1 ZINC000823791248 758275593 /nfs/dbraw/zinc/27/55/93/758275593.db2.gz KSRCOULDHNMXBP-SECBINFHSA-N 1 2 304.441 0.594 50 0 DCAALO O=C(NC[C@@H]1CCC[N@H+](Cc2ncc[nH]2)C1)c1cncnc1 ZINC000828202220 758952185 /nfs/dbraw/zinc/95/21/85/758952185.db2.gz JWGVGZXZKSQXJX-LBPRGKRZSA-N 1 2 300.366 0.842 50 0 DCAALO O=C(NC[C@@H]1CCC[N@@H+](Cc2ncc[nH]2)C1)c1cncnc1 ZINC000828202220 758952193 /nfs/dbraw/zinc/95/21/93/758952193.db2.gz JWGVGZXZKSQXJX-LBPRGKRZSA-N 1 2 300.366 0.842 50 0 DCAALO Cc1cn2c(ncc(C(=O)NCC[NH+]3CCOCC3)c2=O)s1 ZINC000095480142 185373473 /nfs/dbraw/zinc/37/34/73/185373473.db2.gz GYLHXCZOITUYPH-UHFFFAOYSA-N 1 2 322.390 0.126 50 0 DCAALO CN(Cc1cc(-c2cccs2)n[nH]1)C(=O)[C@H]1C[NH2+]CC(=O)N1 ZINC000071681164 191006609 /nfs/dbraw/zinc/00/66/09/191006609.db2.gz ROQNVVCWZRMZEE-LLVKDONJSA-N 1 2 319.390 0.185 50 0 DCAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NC ZINC000072147223 191053029 /nfs/dbraw/zinc/05/30/29/191053029.db2.gz QGXBTEVZHPFWJW-ZDUSSCGKSA-N 1 2 305.378 0.522 50 0 DCAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NC ZINC000072147223 191053030 /nfs/dbraw/zinc/05/30/30/191053030.db2.gz QGXBTEVZHPFWJW-ZDUSSCGKSA-N 1 2 305.378 0.522 50 0 DCAALO Cc1nn2c(nc(C[N@H+]3CC[C@]4(CN(C)C(=O)O4)C3)cc2=O)[nH]1 ZINC000072168370 191066022 /nfs/dbraw/zinc/06/60/22/191066022.db2.gz JZGFOBQVENORNV-AWEZNQCLSA-N 1 2 318.337 0.165 50 0 DCAALO Cc1nn2c(nc(C[N@@H+]3CC[C@]4(CN(C)C(=O)O4)C3)cc2=O)[nH]1 ZINC000072168370 191066025 /nfs/dbraw/zinc/06/60/25/191066025.db2.gz JZGFOBQVENORNV-AWEZNQCLSA-N 1 2 318.337 0.165 50 0 DCAALO O=C(CS(=O)(=O)C1CCCC1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278632 191100679 /nfs/dbraw/zinc/10/06/79/191100679.db2.gz MYFGNCCLOLHDGQ-LLVKDONJSA-N 1 2 311.407 0.672 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)NCc1ccco1)CC2 ZINC000072302416 191115087 /nfs/dbraw/zinc/11/50/87/191115087.db2.gz LDTGFUIXUCWQNA-UHFFFAOYSA-N 1 2 302.334 0.048 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](CC(=O)NCc1ccco1)CC2 ZINC000072302416 191115089 /nfs/dbraw/zinc/11/50/89/191115089.db2.gz LDTGFUIXUCWQNA-UHFFFAOYSA-N 1 2 302.334 0.048 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](Cc1nc(-c3cccnc3)no1)CC2 ZINC000072302359 191115534 /nfs/dbraw/zinc/11/55/34/191115534.db2.gz YCIQOEICNLSNNE-UHFFFAOYSA-N 1 2 324.344 0.784 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](Cc1nc(-c3cccnc3)no1)CC2 ZINC000072302359 191115538 /nfs/dbraw/zinc/11/55/38/191115538.db2.gz YCIQOEICNLSNNE-UHFFFAOYSA-N 1 2 324.344 0.784 50 0 DCAALO CCC[N@@H+]1CCN(Cc2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072409990 191153932 /nfs/dbraw/zinc/15/39/32/191153932.db2.gz PTJCPQYWDTUUCC-CABCVRRESA-N 1 2 309.435 0.775 50 0 DCAALO CCC[N@H+]1CCN(Cc2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072409990 191153934 /nfs/dbraw/zinc/15/39/34/191153934.db2.gz PTJCPQYWDTUUCC-CABCVRRESA-N 1 2 309.435 0.775 50 0 DCAALO Cc1nnnn1-c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000072405644 191151777 /nfs/dbraw/zinc/15/17/77/191151777.db2.gz JLSKHKQAKCHRQO-UHFFFAOYSA-N 1 2 316.365 0.033 50 0 DCAALO COC(=O)NCC(=O)N1CC[NH+](Cc2ncccc2C)CC1 ZINC000072431223 191163376 /nfs/dbraw/zinc/16/33/76/191163376.db2.gz FRVDUALDSIOLJI-UHFFFAOYSA-N 1 2 306.366 0.390 50 0 DCAALO CC(=O)N[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)C(C)C ZINC000005062501 181199049 /nfs/dbraw/zinc/19/90/49/181199049.db2.gz ZUAUOQSGPRLCLS-OAHLLOKOSA-N 1 2 304.394 0.891 50 0 DCAALO O=C(Cn1c2ccccc2[nH+]c1NCCO)NC[C@@H]1CCCO1 ZINC000006110661 181313292 /nfs/dbraw/zinc/31/32/92/181313292.db2.gz LKPBAAYEESTZDX-LBPRGKRZSA-N 1 2 318.377 0.736 50 0 DCAALO C[C@@H]1CN(c2cc(NCCO)[nH+]c(N)n2)CC[C@@]1(O)C1CCC1 ZINC000091950590 193131001 /nfs/dbraw/zinc/13/10/01/193131001.db2.gz YFSNYYHGBSQRQJ-BZNIZROVSA-N 1 2 321.425 0.840 50 0 DCAALO C[C@@H]1CN(c2cc(NCCO)nc(N)[nH+]2)CC[C@@]1(O)C1CCC1 ZINC000091950590 193131004 /nfs/dbraw/zinc/13/10/04/193131004.db2.gz YFSNYYHGBSQRQJ-BZNIZROVSA-N 1 2 321.425 0.840 50 0 DCAALO Cc1ccc([C@H](C(=O)NCCc2n[nH]c(=O)[nH]2)[NH+](C)C)cc1 ZINC000219043195 201549940 /nfs/dbraw/zinc/54/99/40/201549940.db2.gz YWGHNOXYJAQFBJ-CYBMUJFWSA-N 1 2 303.366 0.368 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N[C@@H]1COc2ccccc2C1 ZINC000015787236 182018160 /nfs/dbraw/zinc/01/81/60/182018160.db2.gz DHBZUBVCQZDMPN-AWEZNQCLSA-N 1 2 305.378 0.622 50 0 DCAALO O=C(C[C@H]1Oc2ccccc2NC1=O)NCC[NH+]1CCOCC1 ZINC000020355506 182211085 /nfs/dbraw/zinc/21/10/85/182211085.db2.gz OMAXPQYLPOVORP-CQSZACIVSA-N 1 2 319.361 0.225 50 0 DCAALO Cc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCCO1 ZINC000020910679 182253640 /nfs/dbraw/zinc/25/36/40/182253640.db2.gz WYUIWFQIFZRPTC-HNNXBMFYSA-N 1 2 317.389 0.849 50 0 DCAALO Cc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCCO1 ZINC000020910679 182253641 /nfs/dbraw/zinc/25/36/41/182253641.db2.gz WYUIWFQIFZRPTC-HNNXBMFYSA-N 1 2 317.389 0.849 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021531980 182278909 /nfs/dbraw/zinc/27/89/09/182278909.db2.gz BFVYJGNCXLLCRT-UHFFFAOYSA-N 1 2 323.418 0.898 50 0 DCAALO NC(=O)CC[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000022910746 182340188 /nfs/dbraw/zinc/34/01/88/182340188.db2.gz KVJDMFFCFSHDBQ-UHFFFAOYSA-N 1 2 315.370 0.007 50 0 DCAALO CCCn1nnnc1C[NH+]1CCC(C(=O)N2CCCC2)CC1 ZINC000040479401 183077034 /nfs/dbraw/zinc/07/70/34/183077034.db2.gz YCWZPSUCRQRFNM-UHFFFAOYSA-N 1 2 306.414 0.918 50 0 DCAALO CCc1cc2c(ncn(C[C@@H](O)C[NH+]3CCOCC3)c2=O)s1 ZINC000040490197 183079920 /nfs/dbraw/zinc/07/99/20/183079920.db2.gz MTWHOFBFGGSDKC-NSHDSACASA-N 1 2 323.418 0.714 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)[C@H]1CC(=O)N(C2CC2)C1 ZINC000040525147 183092149 /nfs/dbraw/zinc/09/21/49/183092149.db2.gz PQCICDZBKXASBM-LBPRGKRZSA-N 1 2 302.378 0.775 50 0 DCAALO CC[C@@](C)(CNS(=O)(=O)c1cnn(C)c1)[NH+]1CCOCC1 ZINC000040528193 183093180 /nfs/dbraw/zinc/09/31/80/183093180.db2.gz JIACQVKLRMVFSZ-ZDUSSCGKSA-N 1 2 316.427 0.199 50 0 DCAALO O=C([C@H]1CC(=O)N(C2CC2)C1)N1CC[NH+](Cc2ccco2)CC1 ZINC000041843172 183222255 /nfs/dbraw/zinc/22/22/55/183222255.db2.gz OIVQHALBOVYDTE-ZDUSSCGKSA-N 1 2 317.389 0.935 50 0 DCAALO CCCCN(C)S(=O)(=O)NCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000058314751 184104247 /nfs/dbraw/zinc/10/42/47/184104247.db2.gz JCPBSDXWJACFMH-CHWSQXEVSA-N 1 2 307.460 0.662 50 0 DCAALO CN(CC(N)=O)C(=O)[C@@H](c1ccccc1)[NH+]1CCSCC1 ZINC000058806832 184128662 /nfs/dbraw/zinc/12/86/62/184128662.db2.gz AMPZGCJGTPKEOY-CQSZACIVSA-N 1 2 307.419 0.720 50 0 DCAALO Cc1ccc([C@@H](C(=O)N2CCS(=O)(=O)CC2)[NH+](C)C)cc1 ZINC000065384077 184332681 /nfs/dbraw/zinc/33/26/81/184332681.db2.gz WBMHQLUGMVBXLF-AWEZNQCLSA-N 1 2 310.419 0.855 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)N1CCC[C@@H](c2nncn2C)C1 ZINC000065449755 184345874 /nfs/dbraw/zinc/34/58/74/184345874.db2.gz BKPOEHPOAYNSKS-QWHCGFSZSA-N 1 2 317.397 0.989 50 0 DCAALO C[C@@H](Cn1cccn1)NC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000065453112 184346647 /nfs/dbraw/zinc/34/66/47/184346647.db2.gz SQPJBRKZCUWNDS-ZDUSSCGKSA-N 1 2 309.414 0.682 50 0 DCAALO COCCc1nnc(SCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)n1N ZINC000521395174 257240921 /nfs/dbraw/zinc/24/09/21/257240921.db2.gz UEKIAJNJXFJYER-PHIMTYICSA-N 1 2 315.443 0.382 50 0 DCAALO COCCc1nnc(SCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)n1N ZINC000521395174 257240922 /nfs/dbraw/zinc/24/09/22/257240922.db2.gz UEKIAJNJXFJYER-PHIMTYICSA-N 1 2 315.443 0.382 50 0 DCAALO CC(C)C[NH+]1CCC(CNC(=O)NCc2n[nH]c(=O)[nH]2)CC1 ZINC000426535490 257246712 /nfs/dbraw/zinc/24/67/12/257246712.db2.gz MOKDLXPPFDHHIP-UHFFFAOYSA-N 1 2 310.402 0.678 50 0 DCAALO O=C(N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O)c1ccc[nH]1 ZINC000426412756 257251801 /nfs/dbraw/zinc/25/18/01/257251801.db2.gz QZPDFKOLXLZAPA-DGCLKSJQSA-N 1 2 306.391 0.836 50 0 DCAALO O=C(N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O)c1ccc[nH]1 ZINC000426412756 257251803 /nfs/dbraw/zinc/25/18/03/257251803.db2.gz QZPDFKOLXLZAPA-DGCLKSJQSA-N 1 2 306.391 0.836 50 0 DCAALO CCn1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cn1 ZINC000035884183 134694277 /nfs/dbraw/zinc/69/42/77/134694277.db2.gz DJSOLLVFNUYNMQ-UHFFFAOYSA-N 1 2 321.406 0.809 50 0 DCAALO CCNC(=O)NC(=O)[C@@H](C)Sc1[nH+]cnc2c1cnn2C ZINC000011680500 395686860 /nfs/dbraw/zinc/68/68/60/395686860.db2.gz SXWQEPNVLLOTNC-SSDOTTSWSA-N 1 2 308.367 0.690 50 0 DCAALO COc1cc(OC)c(C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000013744218 395688916 /nfs/dbraw/zinc/68/89/16/395688916.db2.gz MUCVYMQQZANZRO-UHFFFAOYSA-N 1 2 324.377 0.774 50 0 DCAALO Cn1cc(C[N@H+](C)CC(=O)NCc2ccc3c(c2)OCO3)cn1 ZINC000032539582 395711340 /nfs/dbraw/zinc/71/13/40/395711340.db2.gz ZZMDKHXLKXKBCI-UHFFFAOYSA-N 1 2 316.361 0.897 50 0 DCAALO Cn1cc(C[N@@H+](C)CC(=O)NCc2ccc3c(c2)OCO3)cn1 ZINC000032539582 395711342 /nfs/dbraw/zinc/71/13/42/395711342.db2.gz ZZMDKHXLKXKBCI-UHFFFAOYSA-N 1 2 316.361 0.897 50 0 DCAALO CC(=O)N1CCN([C@@H]2C[N@@H+](Cc3nc(C)no3)C[C@@H]2C)CC1 ZINC000089721138 395714409 /nfs/dbraw/zinc/71/44/09/395714409.db2.gz DQIRDMDKSXSZAP-SMDDNHRTSA-N 1 2 307.398 0.362 50 0 DCAALO CC(=O)N1CCN([C@@H]2C[N@H+](Cc3nc(C)no3)C[C@@H]2C)CC1 ZINC000089721138 395714412 /nfs/dbraw/zinc/71/44/12/395714412.db2.gz DQIRDMDKSXSZAP-SMDDNHRTSA-N 1 2 307.398 0.362 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3nc(C)no3)C[C@@H]2C)CC1 ZINC000089721138 395714413 /nfs/dbraw/zinc/71/44/13/395714413.db2.gz DQIRDMDKSXSZAP-SMDDNHRTSA-N 1 2 307.398 0.362 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)NCc1nnc2ccccn21 ZINC000089900542 395716361 /nfs/dbraw/zinc/71/63/61/395716361.db2.gz VEKYBNSUICQFJG-LBPRGKRZSA-N 1 2 318.381 0.249 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)c1cnc(N2CCOCC2)nc1 ZINC000097551342 395758658 /nfs/dbraw/zinc/75/86/58/395758658.db2.gz JWJSZDNFYRCBLF-UHFFFAOYSA-N 1 2 316.365 0.330 50 0 DCAALO O=C(N1CC[N@H+](Cc2ccccc2F)C[C@@H](O)C1)C1(CO)CC1 ZINC000097637924 395759697 /nfs/dbraw/zinc/75/96/97/395759697.db2.gz OADKSRQCLBXSTR-CQSZACIVSA-N 1 2 322.380 0.603 50 0 DCAALO O=C(N1CC[N@@H+](Cc2ccccc2F)C[C@@H](O)C1)C1(CO)CC1 ZINC000097637924 395759700 /nfs/dbraw/zinc/75/97/00/395759700.db2.gz OADKSRQCLBXSTR-CQSZACIVSA-N 1 2 322.380 0.603 50 0 DCAALO C[C@@H]1COCCN1C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000045845314 395767345 /nfs/dbraw/zinc/76/73/45/395767345.db2.gz ABZQZJQNNCURJN-CYBMUJFWSA-N 1 2 320.393 0.849 50 0 DCAALO Cc1cc2ncn(C[C@@H](O)C[N@@H+]3CCNC(=O)C3)c2cc1C ZINC000051114708 395845250 /nfs/dbraw/zinc/84/52/50/395845250.db2.gz CVGOOBIETGFFDX-ZDUSSCGKSA-N 1 2 302.378 0.446 50 0 DCAALO Cc1cc2ncn(C[C@@H](O)C[N@H+]3CCNC(=O)C3)c2cc1C ZINC000051114708 395845251 /nfs/dbraw/zinc/84/52/51/395845251.db2.gz CVGOOBIETGFFDX-ZDUSSCGKSA-N 1 2 302.378 0.446 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)N1CCC[C@H]1CO ZINC000125073337 395902314 /nfs/dbraw/zinc/90/23/14/395902314.db2.gz ATGOLEJAJMSHIR-AWEZNQCLSA-N 1 2 304.394 0.187 50 0 DCAALO CC(C)(C)OC(=O)CC[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000055058481 395910459 /nfs/dbraw/zinc/91/04/59/395910459.db2.gz RVZKBLCOYLLRMV-UHFFFAOYSA-N 1 2 311.426 0.614 50 0 DCAALO CC(C)(C)OC(=O)CCN1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000055058481 395910463 /nfs/dbraw/zinc/91/04/63/395910463.db2.gz RVZKBLCOYLLRMV-UHFFFAOYSA-N 1 2 311.426 0.614 50 0 DCAALO O=C(NCc1ccccc1-n1cc[nH+]c1)[C@H]1CCS(=O)(=O)C1 ZINC000055696879 395920929 /nfs/dbraw/zinc/92/09/29/395920929.db2.gz JYTABLCTHHLCKZ-ZDUSSCGKSA-N 1 2 319.386 0.923 50 0 DCAALO Cc1nn(C)c(C)c1C[N@@H+](CCO)[C@H](C)C(=O)N1CCCC1 ZINC000244748565 395925068 /nfs/dbraw/zinc/92/50/68/395925068.db2.gz OJRKADFEYHCGLM-CQSZACIVSA-N 1 2 308.426 0.842 50 0 DCAALO Cc1nn(C)c(C)c1C[N@H+](CCO)[C@H](C)C(=O)N1CCCC1 ZINC000244748565 395925071 /nfs/dbraw/zinc/92/50/71/395925071.db2.gz OJRKADFEYHCGLM-CQSZACIVSA-N 1 2 308.426 0.842 50 0 DCAALO C[C@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCN(CCO)CC1 ZINC000052876743 395872677 /nfs/dbraw/zinc/87/26/77/395872677.db2.gz VOHCSGSKYPRKID-OAHLLOKOSA-N 1 2 317.433 0.570 50 0 DCAALO Cc1csc(NC(=O)C[NH+]2CCC(N3CCNC3=O)CC2)n1 ZINC000053284913 395879504 /nfs/dbraw/zinc/87/95/04/395879504.db2.gz OPFFMMFJRLCNJG-UHFFFAOYSA-N 1 2 323.422 0.880 50 0 DCAALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2F)CC1 ZINC000057289947 395942293 /nfs/dbraw/zinc/94/22/93/395942293.db2.gz OAVVZGAATRCYHC-LLVKDONJSA-N 1 2 308.357 0.792 50 0 DCAALO CNC(=O)NC(=O)C[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000057449389 395945061 /nfs/dbraw/zinc/94/50/61/395945061.db2.gz TWEVUONZJRGSHC-UHFFFAOYSA-N 1 2 304.394 0.881 50 0 DCAALO C[C@@H]1CN(C(=O)[C@H]2CCN(C)C(=O)C2)C[C@H]1[NH+]1CCOCC1 ZINC000246943211 395961619 /nfs/dbraw/zinc/96/16/19/395961619.db2.gz KEJLBYXBBNYFPE-HZSPNIEDSA-N 1 2 309.410 0.034 50 0 DCAALO COCc1cc(=O)n(CC[NH+]2CCOCC2)c(N2CCCC2)n1 ZINC000065307451 395992238 /nfs/dbraw/zinc/99/22/38/395992238.db2.gz BLGURLWVOYZGEH-UHFFFAOYSA-N 1 2 322.409 0.322 50 0 DCAALO CN(CCn1cccn1)c1cc(N2CCOCC2)nc(N)[nH+]1 ZINC000065395016 395992917 /nfs/dbraw/zinc/99/29/17/395992917.db2.gz PVOMRAGNIDRKLQ-UHFFFAOYSA-N 1 2 303.370 0.228 50 0 DCAALO CN(CCn1cccn1)c1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000065395016 395992920 /nfs/dbraw/zinc/99/29/20/395992920.db2.gz PVOMRAGNIDRKLQ-UHFFFAOYSA-N 1 2 303.370 0.228 50 0 DCAALO CC(=O)N[C@@H]1C[N@H+](Cc2ccc(Br)o2)C[C@H]1CO ZINC000257174618 396034265 /nfs/dbraw/zinc/03/42/65/396034265.db2.gz IWWQCXGFQPPVNG-GXSJLCMTSA-N 1 2 317.183 0.971 50 0 DCAALO CC(=O)N[C@@H]1C[N@@H+](Cc2ccc(Br)o2)C[C@H]1CO ZINC000257174618 396034270 /nfs/dbraw/zinc/03/42/70/396034270.db2.gz IWWQCXGFQPPVNG-GXSJLCMTSA-N 1 2 317.183 0.971 50 0 DCAALO CN1C[C@]2(CCN(C(=O)C[N@H+](C)Cc3ccncc3)C2)OC1=O ZINC000252482745 396019898 /nfs/dbraw/zinc/01/98/98/396019898.db2.gz DMUWDAZIIMDMCU-INIZCTEOSA-N 1 2 318.377 0.567 50 0 DCAALO CN1C[C@]2(CCN(C(=O)C[N@@H+](C)Cc3ccncc3)C2)OC1=O ZINC000252482745 396019901 /nfs/dbraw/zinc/01/99/01/396019901.db2.gz DMUWDAZIIMDMCU-INIZCTEOSA-N 1 2 318.377 0.567 50 0 DCAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1cc(=O)[nH]cn1 ZINC000252496552 396021890 /nfs/dbraw/zinc/02/18/90/396021890.db2.gz PLGBUYXUXMTUAT-UHFFFAOYSA-N 1 2 315.333 0.344 50 0 DCAALO COc1ccc2[nH]c(C(=O)N3CC[NH+](CCO)CC3)cc2c1 ZINC000170087990 396094279 /nfs/dbraw/zinc/09/42/79/396094279.db2.gz NFLCIIFQKFDLCV-UHFFFAOYSA-N 1 2 303.362 0.927 50 0 DCAALO CNC(=O)N[C@@H]1CC[N@H+](CC(=O)Nc2cc(C)ccc2OC)C1 ZINC000170597068 396095052 /nfs/dbraw/zinc/09/50/52/396095052.db2.gz KNLXALAWXPEIIE-GFCCVEGCSA-N 1 2 320.393 0.945 50 0 DCAALO CNC(=O)N[C@@H]1CC[N@@H+](CC(=O)Nc2cc(C)ccc2OC)C1 ZINC000170597068 396095055 /nfs/dbraw/zinc/09/50/55/396095055.db2.gz KNLXALAWXPEIIE-GFCCVEGCSA-N 1 2 320.393 0.945 50 0 DCAALO COC(=O)[C@@H](CNC(=O)OC(C)(C)C)[N@@H+]1CC[C@H](CO)C1 ZINC000170611937 396095931 /nfs/dbraw/zinc/09/59/31/396095931.db2.gz LJZFUCJMVFLCBI-WDEREUQCSA-N 1 2 302.371 0.367 50 0 DCAALO COC(=O)[C@@H](CNC(=O)OC(C)(C)C)[N@H+]1CC[C@H](CO)C1 ZINC000170611937 396095935 /nfs/dbraw/zinc/09/59/35/396095935.db2.gz LJZFUCJMVFLCBI-WDEREUQCSA-N 1 2 302.371 0.367 50 0 DCAALO Cc1onc(N)c1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000071195450 396110940 /nfs/dbraw/zinc/11/09/40/396110940.db2.gz JLXFJUJKZKAJFT-UHFFFAOYSA-N 1 2 323.378 0.471 50 0 DCAALO O=C(CN1CCCS1(=O)=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000071796490 396115223 /nfs/dbraw/zinc/11/52/23/396115223.db2.gz ZRULKVGJXPOTDW-LBPRGKRZSA-N 1 2 312.395 0.082 50 0 DCAALO CCCc1nc(C[N@@H+]2CCC[C@H]([C@@]3(C)NC(=O)NC3=O)C2)no1 ZINC000072300772 396130963 /nfs/dbraw/zinc/13/09/63/396130963.db2.gz MNNRTRZWZZYFDQ-ZUZCIYMTSA-N 1 2 321.381 0.832 50 0 DCAALO CCCc1nc(C[N@H+]2CCC[C@H]([C@@]3(C)NC(=O)NC3=O)C2)no1 ZINC000072300772 396130964 /nfs/dbraw/zinc/13/09/64/396130964.db2.gz MNNRTRZWZZYFDQ-ZUZCIYMTSA-N 1 2 321.381 0.832 50 0 DCAALO COc1ccccc1/C=C/C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000069615775 396084609 /nfs/dbraw/zinc/08/46/09/396084609.db2.gz MTFKTTXTEVMTGK-BQYQJAHWSA-N 1 2 317.389 0.728 50 0 DCAALO COc1ccccc1/C=C/C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000069615775 396084611 /nfs/dbraw/zinc/08/46/11/396084611.db2.gz MTFKTTXTEVMTGK-BQYQJAHWSA-N 1 2 317.389 0.728 50 0 DCAALO CCc1nnc(C[N@@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)o1 ZINC000076059572 396196059 /nfs/dbraw/zinc/19/60/59/396196059.db2.gz LXJVTXCDOLQJQL-SECBINFHSA-N 1 2 304.354 0.834 50 0 DCAALO CCc1nnc(C[N@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)o1 ZINC000076059572 396196063 /nfs/dbraw/zinc/19/60/63/396196063.db2.gz LXJVTXCDOLQJQL-SECBINFHSA-N 1 2 304.354 0.834 50 0 DCAALO Cn1cnnc1Sc1ccc(C[N@@H+]2CCOC[C@H](O)C2)o1 ZINC000077452848 396223116 /nfs/dbraw/zinc/22/31/16/396223116.db2.gz MCKQZKQNDGQEHK-SNVBAGLBSA-N 1 2 310.379 0.752 50 0 DCAALO Cn1cnnc1Sc1ccc(C[N@H+]2CCOC[C@H](O)C2)o1 ZINC000077452848 396223121 /nfs/dbraw/zinc/22/31/21/396223121.db2.gz MCKQZKQNDGQEHK-SNVBAGLBSA-N 1 2 310.379 0.752 50 0 DCAALO COCCOCC[NH+]1CCN(C(=O)[C@@H](C)CSC)CC1 ZINC000593887383 397468846 /nfs/dbraw/zinc/46/88/46/397468846.db2.gz RXFQERYYHQMDRN-ZDUSSCGKSA-N 1 2 304.456 0.793 50 0 DCAALO C[N@@H+]1CCO[C@@H]2CN(C(=O)Cc3[nH]nc4ccccc43)C[C@@H]21 ZINC000124334023 158240978 /nfs/dbraw/zinc/24/09/78/158240978.db2.gz PXCGVDPBEFEYDR-LSDHHAIUSA-N 1 2 300.362 0.647 50 0 DCAALO C[N@H+]1CCO[C@@H]2CN(C(=O)Cc3[nH]nc4ccccc43)C[C@@H]21 ZINC000124334023 158240980 /nfs/dbraw/zinc/24/09/80/158240980.db2.gz PXCGVDPBEFEYDR-LSDHHAIUSA-N 1 2 300.362 0.647 50 0 DCAALO Cn1cc(C[N@@H+]2CCCN(C(=O)c3cncn3C)CC2)cn1 ZINC000330311202 159158980 /nfs/dbraw/zinc/15/89/80/159158980.db2.gz VOTJSGJJEHTODM-UHFFFAOYSA-N 1 2 302.382 0.502 50 0 DCAALO Cn1cc(C[N@H+]2CCCN(C(=O)c3cncn3C)CC2)cn1 ZINC000330311202 159158981 /nfs/dbraw/zinc/15/89/81/159158981.db2.gz VOTJSGJJEHTODM-UHFFFAOYSA-N 1 2 302.382 0.502 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)[C@@H]1CCCN(c2ncccn2)C1 ZINC000009421451 415145880 /nfs/dbraw/zinc/14/58/80/415145880.db2.gz KPZUGSJZWPTSGU-GFCCVEGCSA-N 1 2 300.366 0.775 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)[C@@H]1CCCN(c2ncccn2)C1 ZINC000009421451 415145896 /nfs/dbraw/zinc/14/58/96/415145896.db2.gz KPZUGSJZWPTSGU-GFCCVEGCSA-N 1 2 300.366 0.775 50 0 DCAALO C[NH+](C)[C@H](CNC(=O)C(=O)Nc1c[nH]ccc1=O)c1ccco1 ZINC000044890890 415229478 /nfs/dbraw/zinc/22/94/78/415229478.db2.gz PCGUNCWSEKNNSO-LLVKDONJSA-N 1 2 318.333 0.326 50 0 DCAALO C[C@]1(NC(=O)c2ccnc(-n3cc[nH+]c3)c2)CCS(=O)(=O)C1 ZINC000048222730 415285621 /nfs/dbraw/zinc/28/56/21/415285621.db2.gz ASUNCMMYNBSAJT-AWEZNQCLSA-N 1 2 320.374 0.574 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)c2ccnn2C)CC1 ZINC000063506081 415350319 /nfs/dbraw/zinc/35/03/19/415350319.db2.gz OSEKVWVUUFWYSI-UHFFFAOYSA-N 1 2 303.366 0.983 50 0 DCAALO Cc1ccccc1[C@@H]1CC[N@H+](CCNC(=O)CS(C)(=O)=O)C1 ZINC000067695295 415387065 /nfs/dbraw/zinc/38/70/65/415387065.db2.gz JYZDVZNCMLUQDJ-CQSZACIVSA-N 1 2 324.446 0.945 50 0 DCAALO Cc1ccccc1[C@@H]1CC[N@@H+](CCNC(=O)CS(C)(=O)=O)C1 ZINC000067695295 415387072 /nfs/dbraw/zinc/38/70/72/415387072.db2.gz JYZDVZNCMLUQDJ-CQSZACIVSA-N 1 2 324.446 0.945 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cc2ccccc2[nH]1 ZINC000067851098 415390626 /nfs/dbraw/zinc/39/06/26/415390626.db2.gz LEICAPRDWHZHLZ-CQSZACIVSA-N 1 2 300.362 0.604 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cc2ccccc2[nH]1 ZINC000067851098 415390629 /nfs/dbraw/zinc/39/06/29/415390629.db2.gz LEICAPRDWHZHLZ-CQSZACIVSA-N 1 2 300.362 0.604 50 0 DCAALO CC[C@H]1CN(C(=O)c2ccc(OC)nn2)C[C@H]1[NH+]1CCOCC1 ZINC000084736085 415501033 /nfs/dbraw/zinc/50/10/33/415501033.db2.gz URICKAZSSNCIFF-GXTWGEPZSA-N 1 2 320.393 0.668 50 0 DCAALO O=C(C1=NO[C@H](c2ccccc2)C1)N1CC[NH+](CCO)CC1 ZINC000075572759 415446769 /nfs/dbraw/zinc/44/67/69/415446769.db2.gz BDHXCRZRZLVYMZ-HNNXBMFYSA-N 1 2 303.362 0.641 50 0 DCAALO CC1CCC(O)(C[NH+]2CCN(CCS(C)(=O)=O)CC2)CC1 ZINC000089934203 415527286 /nfs/dbraw/zinc/52/72/86/415527286.db2.gz RSIJLORFKFHIRQ-UHFFFAOYSA-N 1 2 318.483 0.590 50 0 DCAALO COc1ccccc1NC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000095349399 415549412 /nfs/dbraw/zinc/54/94/12/415549412.db2.gz CNVBEVOGLIJVKT-LBPRGKRZSA-N 1 2 309.366 0.510 50 0 DCAALO Cc1nnnn1[C@H](C(=O)N1CCc2[nH]c[nH+]c2C1)c1ccccc1 ZINC000095357688 415552241 /nfs/dbraw/zinc/55/22/41/415552241.db2.gz SOVCKDBBDDUXHN-HNNXBMFYSA-N 1 2 323.360 0.879 50 0 DCAALO Cc1nnnn1[C@H](C(=O)N1CCc2[nH+]c[nH]c2C1)c1ccccc1 ZINC000095357688 415552246 /nfs/dbraw/zinc/55/22/46/415552246.db2.gz SOVCKDBBDDUXHN-HNNXBMFYSA-N 1 2 323.360 0.879 50 0 DCAALO CCN(C(=O)Cc1cn2ccccc2[nH+]1)[C@@H]1CC(=O)NC1=O ZINC000095963771 415569204 /nfs/dbraw/zinc/56/92/04/415569204.db2.gz QDOFJVGYTMWTJJ-LLVKDONJSA-N 1 2 300.318 0.140 50 0 DCAALO C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C)CC1 ZINC000106870889 415651291 /nfs/dbraw/zinc/65/12/91/415651291.db2.gz XKPOWSITRBQZQU-MGPQQGTHSA-N 1 2 309.410 0.034 50 0 DCAALO O=C(CCc1[nH]nc2c1CCCC2)NCC[NH+]1CCOCC1 ZINC000097179431 415585207 /nfs/dbraw/zinc/58/52/07/415585207.db2.gz ZUBPIFZJXXAOIN-UHFFFAOYSA-N 1 2 306.410 0.670 50 0 DCAALO CN(CC(=O)NC(C)(C)C)c1cc(N2CCC[C@H]2CO)nc[nH+]1 ZINC000106905816 415652932 /nfs/dbraw/zinc/65/29/32/415652932.db2.gz NCKGNHZVOTWDQV-LBPRGKRZSA-N 1 2 321.425 0.789 50 0 DCAALO CN(CC(=O)NC(C)(C)C)c1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000106905816 415652938 /nfs/dbraw/zinc/65/29/38/415652938.db2.gz NCKGNHZVOTWDQV-LBPRGKRZSA-N 1 2 321.425 0.789 50 0 DCAALO Nc1nc(N2CC[NH+](CCc3ccccn3)CC2)cc(=O)[nH]1 ZINC000240128286 416330042 /nfs/dbraw/zinc/33/00/42/416330042.db2.gz IPJBNWYSWTXOPK-UHFFFAOYSA-N 1 2 300.366 0.524 50 0 DCAALO Nc1nc(=O)cc(N2CC[NH+](CCc3ccccn3)CC2)[nH]1 ZINC000240128286 416330043 /nfs/dbraw/zinc/33/00/43/416330043.db2.gz IPJBNWYSWTXOPK-UHFFFAOYSA-N 1 2 300.366 0.524 50 0 DCAALO COCc1[nH+]cc(C)n1CC1CN(C(=O)c2nccn2C)C1 ZINC000575550835 417540197 /nfs/dbraw/zinc/54/01/97/417540197.db2.gz YJPJXVDICQDFHC-UHFFFAOYSA-N 1 2 303.366 0.844 50 0 DCAALO CCN1OC[C@@H]([N@@H+]2CCC[C@@H](c3nnc4n3CCC4)C2)C1=O ZINC000408523286 527993602 /nfs/dbraw/zinc/99/36/02/527993602.db2.gz QQLPPLCUDYVWNL-VXGBXAGGSA-N 1 2 305.382 0.566 50 0 DCAALO CCN1OC[C@@H]([N@H+]2CCC[C@@H](c3nnc4n3CCC4)C2)C1=O ZINC000408523286 527993609 /nfs/dbraw/zinc/99/36/09/527993609.db2.gz QQLPPLCUDYVWNL-VXGBXAGGSA-N 1 2 305.382 0.566 50 0 DCAALO CCS(=O)(=O)CC[N@@H+]1CC[C@@H](N(C)Cc2ncc(C)o2)C1 ZINC000084811057 545705013 /nfs/dbraw/zinc/70/50/13/545705013.db2.gz WSZRBEBMDZCEPK-CYBMUJFWSA-N 1 2 315.439 0.924 50 0 DCAALO CCS(=O)(=O)CC[N@H+]1CC[C@@H](N(C)Cc2ncc(C)o2)C1 ZINC000084811057 545705021 /nfs/dbraw/zinc/70/50/21/545705021.db2.gz WSZRBEBMDZCEPK-CYBMUJFWSA-N 1 2 315.439 0.924 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)c2ccc3[nH]cnc3c2)C[C@H]1CCO ZINC000670453677 547096703 /nfs/dbraw/zinc/09/67/03/547096703.db2.gz BCWQEMARPSJFDQ-LLVKDONJSA-N 1 2 324.406 0.250 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)c2ccc3[nH]cnc3c2)C[C@H]1CCO ZINC000670453677 547096705 /nfs/dbraw/zinc/09/67/05/547096705.db2.gz BCWQEMARPSJFDQ-LLVKDONJSA-N 1 2 324.406 0.250 50 0 DCAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1)N1CCCC1 ZINC000012747974 666400808 /nfs/dbraw/zinc/40/08/08/666400808.db2.gz DBJHJINRBPIKGY-OAHLLOKOSA-N 1 2 301.390 1.000 50 0 DCAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)N1CCCC1 ZINC000012747974 666400809 /nfs/dbraw/zinc/40/08/09/666400809.db2.gz DBJHJINRBPIKGY-OAHLLOKOSA-N 1 2 301.390 1.000 50 0 DCAALO CC1=C(C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)OCCO1 ZINC000952982418 685601643 /nfs/dbraw/zinc/60/16/43/685601643.db2.gz LTFSGAXXAXXHAU-AWEZNQCLSA-N 1 2 310.394 0.978 50 0 DCAALO COc1ccccc1C[N@@H+]1CCN2C(=O)[C@H](C)NC(=O)[C@H]2C1 ZINC000014748532 685048415 /nfs/dbraw/zinc/04/84/15/685048415.db2.gz TWQOIFHXRIRUOQ-WCQYABFASA-N 1 2 303.362 0.226 50 0 DCAALO COc1ccccc1C[N@H+]1CCN2C(=O)[C@H](C)NC(=O)[C@H]2C1 ZINC000014748532 685048421 /nfs/dbraw/zinc/04/84/21/685048421.db2.gz TWQOIFHXRIRUOQ-WCQYABFASA-N 1 2 303.362 0.226 50 0 DCAALO COc1ccc(C(=O)[O-])cc1C[N@@H+]1C[C@H]2C[NH2+]C[C@@]2(CO)C1 ZINC001772710900 1157848096 /nfs/dbraw/zinc/84/80/96/1157848096.db2.gz UMKOOUMUMHWSBQ-CJNGLKHVSA-N 1 2 306.362 0.407 50 0 DCAALO COc1ccc(C(=O)[O-])cc1C[N@H+]1C[C@H]2C[NH2+]C[C@@]2(CO)C1 ZINC001772710900 1157848103 /nfs/dbraw/zinc/84/81/03/1157848103.db2.gz UMKOOUMUMHWSBQ-CJNGLKHVSA-N 1 2 306.362 0.407 50 0 DCAALO Cc1nc(N2C[C@@H]3COC[C@H](C2)[N@H+](CC(=O)[O-])C3)c(C)c(C)[nH+]1 ZINC001704309007 1179968445 /nfs/dbraw/zinc/96/84/45/1179968445.db2.gz UZUXPKRSPJBFRF-KGLIPLIRSA-N 1 2 320.393 0.623 50 0 DCAALO Cc1nc(N2C[C@@H]3COC[C@H](C2)[N@@H+](CC(=O)[O-])C3)c(C)c(C)[nH+]1 ZINC001704309007 1179968451 /nfs/dbraw/zinc/96/84/51/1179968451.db2.gz UZUXPKRSPJBFRF-KGLIPLIRSA-N 1 2 320.393 0.623 50 0 DCAALO CC(C)c1noc([C@@H](C)NS(=O)(=O)N2CC[NH+](C)CC2)n1 ZINC000823791312 758275763 /nfs/dbraw/zinc/27/57/63/758275763.db2.gz YQEFICXYCFIEAK-SNVBAGLBSA-N 1 2 317.415 0.336 50 0 DCAALO O=C(CN1CCCC1=O)NC[C@@H]1CCC[N@H+](Cc2ncc[nH]2)C1 ZINC000827831797 758887372 /nfs/dbraw/zinc/88/73/72/758887372.db2.gz HXIVTJLUFIAKFV-ZDUSSCGKSA-N 1 2 319.409 0.360 50 0 DCAALO O=C(CN1CCCC1=O)NC[C@@H]1CCC[N@@H+](Cc2ncc[nH]2)C1 ZINC000827831797 758887384 /nfs/dbraw/zinc/88/73/84/758887384.db2.gz HXIVTJLUFIAKFV-ZDUSSCGKSA-N 1 2 319.409 0.360 50 0 DCAALO CCS(=O)(=O)N1CC[NH+](C2CSCCSC2)CC1 ZINC001506405604 1017255407 /nfs/dbraw/zinc/25/54/07/1017255407.db2.gz VQMRDEWGUNTKRM-UHFFFAOYSA-N 1 2 310.510 0.802 50 0 DCAALO O=C([O-])C[N@@H+]1CCC[C@]2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)C1 ZINC000082099059 192354781 /nfs/dbraw/zinc/35/47/81/192354781.db2.gz IZLQKTGSFOOHQN-INIZCTEOSA-N 1 2 320.393 0.741 50 0 DCAALO O=C([O-])C[N@H+]1CCC[C@]2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)C1 ZINC000082099059 192354782 /nfs/dbraw/zinc/35/47/82/192354782.db2.gz IZLQKTGSFOOHQN-INIZCTEOSA-N 1 2 320.393 0.741 50 0 DCAALO O=C([O-])C[N@@H+]1CCC[C@]2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1 ZINC000082099059 192354785 /nfs/dbraw/zinc/35/47/85/192354785.db2.gz IZLQKTGSFOOHQN-INIZCTEOSA-N 1 2 320.393 0.741 50 0 DCAALO O=C([O-])C[N@H+]1CCC[C@]2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1 ZINC000082099059 192354787 /nfs/dbraw/zinc/35/47/87/192354787.db2.gz IZLQKTGSFOOHQN-INIZCTEOSA-N 1 2 320.393 0.741 50 0 DCAALO O=C(NCC[NH+]1CCN(c2nc(C3CC3)no2)CC1)C1CCC1 ZINC000095408833 185356761 /nfs/dbraw/zinc/35/67/61/185356761.db2.gz BZUHKSGQHIECEJ-UHFFFAOYSA-N 1 2 319.409 0.985 50 0 DCAALO CN(Cc1cc(-c2cccs2)n[nH]1)C(=O)[C@@H]1C[NH2+]CC(=O)N1 ZINC000071681162 191007718 /nfs/dbraw/zinc/00/77/18/191007718.db2.gz ROQNVVCWZRMZEE-NSHDSACASA-N 1 2 319.390 0.185 50 0 DCAALO CC(C)(C(=O)N[C@H]1Cc2ccccc2[C@H]1O)[NH+]1CCOCC1 ZINC000253392898 186303763 /nfs/dbraw/zinc/30/37/63/186303763.db2.gz FFWVRBULUXKYDE-LSDHHAIUSA-N 1 2 304.390 0.872 50 0 DCAALO CN1C[C@@H](C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)NC1=O ZINC000072458597 191172626 /nfs/dbraw/zinc/17/26/26/191172626.db2.gz KXGQOFURDJWZLS-AWEZNQCLSA-N 1 2 320.368 0.494 50 0 DCAALO O=C([O-])[C@H]1CC2(C[NH2+]1)CCN(C(=O)CCCn1cc[nH+]c1)CC2 ZINC000091476398 193061938 /nfs/dbraw/zinc/06/19/38/193061938.db2.gz DLHXLHDPJHVOLH-CYBMUJFWSA-N 1 2 320.393 0.719 50 0 DCAALO Cc1cc(C(=O)N[C@H]2C[C@H](c3nnc(C[NH+](C)C)n3C)C2)on1 ZINC000252537221 202865861 /nfs/dbraw/zinc/86/58/61/202865861.db2.gz KTGMMTWNAFEZAZ-XYPYZODXSA-N 1 2 318.381 0.849 50 0 DCAALO O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000097463615 193722558 /nfs/dbraw/zinc/72/25/58/193722558.db2.gz WXZRIBWAXQJKBP-GFCCVEGCSA-N 1 2 303.343 0.913 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(-n2cnnc2)cc1 ZINC000020069345 182184240 /nfs/dbraw/zinc/18/42/40/182184240.db2.gz SGNICILSEMXQIQ-UHFFFAOYSA-N 1 2 301.350 0.329 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000020328087 182208372 /nfs/dbraw/zinc/20/83/72/182208372.db2.gz HFPARIUYRCHIFD-HNNXBMFYSA-N 1 2 321.352 0.767 50 0 DCAALO O=C(CN1CC[NH+](Cc2ccc(F)cc2)CC1)N1CCOCC1 ZINC000020445125 182217811 /nfs/dbraw/zinc/21/78/11/182217811.db2.gz GHSXIUGVSQLKGY-UHFFFAOYSA-N 1 2 321.396 0.802 50 0 DCAALO O=C(C[NH+]1CCN(Cc2ccc(F)cc2)CC1)N1CCOCC1 ZINC000020445125 182217812 /nfs/dbraw/zinc/21/78/12/182217812.db2.gz GHSXIUGVSQLKGY-UHFFFAOYSA-N 1 2 321.396 0.802 50 0 DCAALO COC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000020491614 182223848 /nfs/dbraw/zinc/22/38/48/182223848.db2.gz MQHDIGIFFQPADF-UHFFFAOYSA-N 1 2 312.391 0.550 50 0 DCAALO CC(C)(CNC(=O)CNC(=O)c1ccccc1)[NH+]1CCOCC1 ZINC000023424606 182360722 /nfs/dbraw/zinc/36/07/22/182360722.db2.gz FWTHYMQCDIOJHR-UHFFFAOYSA-N 1 2 319.405 0.643 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCC(N)=O)CC2)s1 ZINC000024949881 182396471 /nfs/dbraw/zinc/39/64/71/182396471.db2.gz KNTPDBXXEIXEMZ-UHFFFAOYSA-N 1 2 317.436 0.238 50 0 DCAALO CC[NH+]1CCN(C(=O)c2nn(C)c3ccccc3c2=O)CC1 ZINC000040790066 183133611 /nfs/dbraw/zinc/13/36/11/183133611.db2.gz MNEYQPACJPXLBL-UHFFFAOYSA-N 1 2 300.362 0.711 50 0 DCAALO CCn1nc(C)c2c1cnn2CC(=O)NCC[NH+]1CCOCC1 ZINC000041123908 183169115 /nfs/dbraw/zinc/16/91/15/183169115.db2.gz OIGFWICQCHRRPQ-UHFFFAOYSA-N 1 2 320.397 0.010 50 0 DCAALO C[C@@H]1C[N@@H+](CCNS(=O)(=O)N2CCCCCC2)C[C@H](C)O1 ZINC000041892516 183223807 /nfs/dbraw/zinc/22/38/07/183223807.db2.gz JERHQYPGHPSRQN-OKILXGFUSA-N 1 2 319.471 0.806 50 0 DCAALO C[C@@H]1C[N@H+](CCNS(=O)(=O)N2CCCCCC2)C[C@H](C)O1 ZINC000041892516 183223809 /nfs/dbraw/zinc/22/38/09/183223809.db2.gz JERHQYPGHPSRQN-OKILXGFUSA-N 1 2 319.471 0.806 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[N@@H+]([C@H](C(N)=O)c2ccccc2)C1 ZINC000041622423 183211345 /nfs/dbraw/zinc/21/13/45/183211345.db2.gz ILDKEEVBDRSINW-STQMWFEESA-N 1 2 311.407 0.227 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[N@H+]([C@H](C(N)=O)c2ccccc2)C1 ZINC000041622423 183211346 /nfs/dbraw/zinc/21/13/46/183211346.db2.gz ILDKEEVBDRSINW-STQMWFEESA-N 1 2 311.407 0.227 50 0 DCAALO CNS(=O)(=O)c1ccc(C)c(C(=O)NCCn2cc[nH+]c2)c1 ZINC000042720909 183301507 /nfs/dbraw/zinc/30/15/07/183301507.db2.gz JLXJATHRSPGUMI-UHFFFAOYSA-N 1 2 322.390 0.530 50 0 DCAALO COc1ccc(OC)c([C@H](C)NC(=O)C[N@H+](C)CC(N)=O)c1 ZINC000047628742 183598745 /nfs/dbraw/zinc/59/87/45/183598745.db2.gz XXTVPDCCGDUCNQ-JTQLQIEISA-N 1 2 309.366 0.298 50 0 DCAALO COc1ccc(OC)c([C@H](C)NC(=O)C[N@@H+](C)CC(N)=O)c1 ZINC000047628742 183598747 /nfs/dbraw/zinc/59/87/47/183598747.db2.gz XXTVPDCCGDUCNQ-JTQLQIEISA-N 1 2 309.366 0.298 50 0 DCAALO C[C@H]1CCCCN1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000058365900 184109567 /nfs/dbraw/zinc/10/95/67/184109567.db2.gz ZOYSSRDVERWGNF-ZDUSSCGKSA-N 1 2 305.444 0.418 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2nc(C)sc2C)C[N@@H+]1C ZINC000065434551 184345067 /nfs/dbraw/zinc/34/50/67/184345067.db2.gz KJDNBGQEXBTWNH-PWSUYJOCSA-N 1 2 311.407 0.664 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2nc(C)sc2C)C[N@H+]1C ZINC000065434551 184345069 /nfs/dbraw/zinc/34/50/69/184345069.db2.gz KJDNBGQEXBTWNH-PWSUYJOCSA-N 1 2 311.407 0.664 50 0 DCAALO CC[C@@H](CO)NC(=O)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000065479753 184352546 /nfs/dbraw/zinc/35/25/46/184352546.db2.gz UTRHQEJUKTVPMY-JSGCOSHPSA-N 1 2 317.455 0.264 50 0 DCAALO CC(=O)N[C@@H]1CCCN(C(=O)NCCNc2cccc[nH+]2)C1 ZINC000065565498 184367132 /nfs/dbraw/zinc/36/71/32/184367132.db2.gz BMEYRKXSQNWYNV-CYBMUJFWSA-N 1 2 305.382 0.804 50 0 DCAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)C1=NNC(=O)CC1 ZINC000065608278 184371944 /nfs/dbraw/zinc/37/19/44/184371944.db2.gz FMAVQIFMRBVERH-UHFFFAOYSA-N 1 2 301.350 0.564 50 0 DCAALO CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000065516808 184358526 /nfs/dbraw/zinc/35/85/26/184358526.db2.gz LOUDNTMDTKBLHW-TZMCWYRMSA-N 1 2 323.393 0.481 50 0 DCAALO CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000065516808 184358527 /nfs/dbraw/zinc/35/85/27/184358527.db2.gz LOUDNTMDTKBLHW-TZMCWYRMSA-N 1 2 323.393 0.481 50 0 DCAALO O=C(CN1CCc2c([nH+]cn2C2CC2)C1)NC1CCOCC1 ZINC000069386863 184511766 /nfs/dbraw/zinc/51/17/66/184511766.db2.gz CHOBQRJERNFAMR-UHFFFAOYSA-N 1 2 304.394 0.871 50 0 DCAALO CCc1nc(N2CCN(CC[NH+]3CCOCC3)CC2)ncc1C ZINC000426621871 257245360 /nfs/dbraw/zinc/24/53/60/257245360.db2.gz XXKQWWRQGXUMKA-UHFFFAOYSA-N 1 2 319.453 0.802 50 0 DCAALO COc1cc(C)nc(N2CCN(Cc3[nH+]ccn3C)CC2)n1 ZINC000069667828 184835244 /nfs/dbraw/zinc/83/52/44/184835244.db2.gz RUJWYHGLPWVAOQ-UHFFFAOYSA-N 1 2 302.382 0.849 50 0 DCAALO O=C(NCc1[nH+]ccn1CCc1ccccc1)[C@H]1COC(=O)N1 ZINC000283533379 131001067 /nfs/dbraw/zinc/00/10/67/131001067.db2.gz TXNWQALARZFTFN-CYBMUJFWSA-N 1 2 314.345 0.850 50 0 DCAALO COC[C@H](C)NC(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000027334166 134667826 /nfs/dbraw/zinc/66/78/26/134667826.db2.gz FGRUKLCFTQOSSI-LBPRGKRZSA-N 1 2 308.382 0.752 50 0 DCAALO CCNS(=O)(=O)c1ccc(C(=O)N2CC[NH+](C)CC2)cc1 ZINC000008324114 395684391 /nfs/dbraw/zinc/68/43/91/395684391.db2.gz JUJCORMSCTUOLV-UHFFFAOYSA-N 1 2 311.407 0.372 50 0 DCAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)Cn1cc[nH+]c1 ZINC000010809879 395686228 /nfs/dbraw/zinc/68/62/28/395686228.db2.gz JIOWOHOMALLZNL-SNVBAGLBSA-N 1 2 320.374 0.508 50 0 DCAALO NC(=O)c1sc(=S)n(CCC[NH+]2CCOCC2)c1N ZINC000013729049 395688914 /nfs/dbraw/zinc/68/89/14/395688914.db2.gz ZZLSYRNFKFJRBZ-UHFFFAOYSA-N 1 2 302.425 0.682 50 0 DCAALO CCNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2ccccn2)CC1 ZINC000023623908 395692610 /nfs/dbraw/zinc/69/26/10/395692610.db2.gz WOOBCKDCEOKMFK-LBPRGKRZSA-N 1 2 305.382 0.438 50 0 DCAALO COc1ccccc1S(=O)(=O)N1CC[NH+](C[C@@H](C)O)CC1 ZINC000085467219 395700921 /nfs/dbraw/zinc/70/09/21/395700921.db2.gz UXLOYWMXGFMSKY-GFCCVEGCSA-N 1 2 314.407 0.382 50 0 DCAALO O=C(C[NH+]1CCC(O)CC1)Nc1ccccc1C(=O)NC1CC1 ZINC000032664888 395712339 /nfs/dbraw/zinc/71/23/39/395712339.db2.gz FQWUPWHHTABCHH-UHFFFAOYSA-N 1 2 317.389 0.974 50 0 DCAALO C[C@@H]1C[NH+](CCNC(=O)NCCCn2cncn2)C[C@@H](C)O1 ZINC000089936668 395717114 /nfs/dbraw/zinc/71/71/14/395717114.db2.gz PDEDCYSBPDVJAA-CHWSQXEVSA-N 1 2 310.402 0.077 50 0 DCAALO CC(=O)N1CCCN(C(=O)NCCNc2cccc[nH+]2)CC1 ZINC000089930540 395717366 /nfs/dbraw/zinc/71/73/66/395717366.db2.gz QDNWGEYHSVMETE-UHFFFAOYSA-N 1 2 305.382 0.757 50 0 DCAALO Cc1ccc(N2C(=O)C[C@@H]([NH2+][C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000035686492 395721346 /nfs/dbraw/zinc/72/13/46/395721346.db2.gz MPVACWMXHVRPFD-WCQYABFASA-N 1 2 322.386 0.404 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)c2nsnc21 ZINC000036006203 395721633 /nfs/dbraw/zinc/72/16/33/395721633.db2.gz ZPOBWBBFXZTTBT-UHFFFAOYSA-N 1 2 312.420 0.936 50 0 DCAALO O=C(N[C@H]1CCc2[nH+]ccn2C1)[C@H]1CC(=O)N(CC2CC2)C1 ZINC000097197930 395755778 /nfs/dbraw/zinc/75/57/78/395755778.db2.gz ULQNLFMYSNGFJK-STQMWFEESA-N 1 2 302.378 0.573 50 0 DCAALO CN1CC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1=O ZINC000044293742 395755925 /nfs/dbraw/zinc/75/59/25/395755925.db2.gz YORZONRBYKSBRV-CYBMUJFWSA-N 1 2 302.378 0.599 50 0 DCAALO O=C(Cn1cccn1)N1CC[N@H+](Cc2ccoc2)C[C@@H](O)C1 ZINC000097475037 395758002 /nfs/dbraw/zinc/75/80/02/395758002.db2.gz PSALALJWTYFIGS-CQSZACIVSA-N 1 2 304.350 0.181 50 0 DCAALO O=C(Cn1cccn1)N1CC[N@@H+](Cc2ccoc2)C[C@@H](O)C1 ZINC000097475037 395758005 /nfs/dbraw/zinc/75/80/05/395758005.db2.gz PSALALJWTYFIGS-CQSZACIVSA-N 1 2 304.350 0.181 50 0 DCAALO c1cnnc(NC[C@@H]2C[N@H+](CCOC[C@H]3CCCO3)CCO2)c1 ZINC000107141343 395784674 /nfs/dbraw/zinc/78/46/74/395784674.db2.gz OHKDCRGRVFWNIP-HUUCEWRRSA-N 1 2 322.409 0.785 50 0 DCAALO c1cnnc(NC[C@@H]2C[N@@H+](CCOC[C@H]3CCCO3)CCO2)c1 ZINC000107141343 395784678 /nfs/dbraw/zinc/78/46/78/395784678.db2.gz OHKDCRGRVFWNIP-HUUCEWRRSA-N 1 2 322.409 0.785 50 0 DCAALO O=C(c1cccc(-c2nc[nH]n2)c1)N1CC[NH+](CCO)CC1 ZINC000097600923 395759104 /nfs/dbraw/zinc/75/91/04/395759104.db2.gz FGUYMECWZZWOLO-UHFFFAOYSA-N 1 2 301.350 0.222 50 0 DCAALO C[NH+](C)[C@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccco1 ZINC000048261381 395811639 /nfs/dbraw/zinc/81/16/39/395811639.db2.gz HCRBONQYZXICIS-WDEREUQCSA-N 1 2 315.395 0.369 50 0 DCAALO Cc1noc(C[N@@H+]2CCCC[C@H]2CCNS(C)(=O)=O)n1 ZINC000048580593 395817634 /nfs/dbraw/zinc/81/76/34/395817634.db2.gz ZSESVWKRTCAEPR-NSHDSACASA-N 1 2 302.400 0.672 50 0 DCAALO Cc1noc(C[N@H+]2CCCC[C@H]2CCNS(C)(=O)=O)n1 ZINC000048580593 395817639 /nfs/dbraw/zinc/81/76/39/395817639.db2.gz ZSESVWKRTCAEPR-NSHDSACASA-N 1 2 302.400 0.672 50 0 DCAALO Cn1cc(C(=O)N2CC[NH+](C[C@@H](O)c3cccs3)CC2)nn1 ZINC000049031440 395827214 /nfs/dbraw/zinc/82/72/14/395827214.db2.gz GNRIODSQJJDAMC-GFCCVEGCSA-N 1 2 321.406 0.368 50 0 DCAALO CC(C)Cn1c[nH+]cc1CNC(=O)c1cnc2nc[nH]n2c1=O ZINC000221233606 395850704 /nfs/dbraw/zinc/85/07/04/395850704.db2.gz KVFVDIUHJGDJCZ-UHFFFAOYSA-N 1 2 315.337 0.200 50 0 DCAALO O=C(C[NH+]1CCC(N2CCNC2=O)CC1)NCC(F)(F)F ZINC000052216688 395861752 /nfs/dbraw/zinc/86/17/52/395861752.db2.gz BBCFOCLCIJUWBK-UHFFFAOYSA-N 1 2 308.304 0.155 50 0 DCAALO C[N@H+](CC(N)=O)CC(=O)NCCOc1ccc2ccccc2c1 ZINC000052831869 395871585 /nfs/dbraw/zinc/87/15/85/395871585.db2.gz WBDQFWOIBPSADW-UHFFFAOYSA-N 1 2 315.373 0.752 50 0 DCAALO C[N@@H+](CC(N)=O)CC(=O)NCCOc1ccc2ccccc2c1 ZINC000052831869 395871587 /nfs/dbraw/zinc/87/15/87/395871587.db2.gz WBDQFWOIBPSADW-UHFFFAOYSA-N 1 2 315.373 0.752 50 0 DCAALO Cc1ncc2c(n1)C[N@H+](C[C@H](O)CN1C[C@H](C)O[C@@H](C)C1)CC2 ZINC000247956988 395980512 /nfs/dbraw/zinc/98/05/12/395980512.db2.gz MMOWEBQMCXWBDY-XEZPLFJOSA-N 1 2 320.437 0.613 50 0 DCAALO Cc1ncc2c(n1)C[N@@H+](C[C@H](O)CN1C[C@H](C)O[C@@H](C)C1)CC2 ZINC000247956988 395980515 /nfs/dbraw/zinc/98/05/15/395980515.db2.gz MMOWEBQMCXWBDY-XEZPLFJOSA-N 1 2 320.437 0.613 50 0 DCAALO COCC(=O)N[C@@H]1C[N@H+](Cc2ccc(F)c(F)c2)C[C@H]1CO ZINC000253413045 396027678 /nfs/dbraw/zinc/02/76/78/396027678.db2.gz SVXUVOPSTJYUKA-SMDDNHRTSA-N 1 2 314.332 0.520 50 0 DCAALO COCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(F)c(F)c2)C[C@H]1CO ZINC000253413045 396027680 /nfs/dbraw/zinc/02/76/80/396027680.db2.gz SVXUVOPSTJYUKA-SMDDNHRTSA-N 1 2 314.332 0.520 50 0 DCAALO O=S(=O)([C@H]1CCCN(Cc2c[nH+]c[nH]2)C1)N1CCOCC1 ZINC000253425494 396028146 /nfs/dbraw/zinc/02/81/46/396028146.db2.gz OEIJSDBOWFPJTN-ZDUSSCGKSA-N 1 2 314.411 0.036 50 0 DCAALO Cn1ccnc1C[N@@H+]1CCC[C@@H](CCNS(C)(=O)=O)C1 ZINC000067673673 396030790 /nfs/dbraw/zinc/03/07/90/396030790.db2.gz HIJFBXQEOSOCOY-LBPRGKRZSA-N 1 2 300.428 0.571 50 0 DCAALO Cn1ccnc1C[N@H+]1CCC[C@@H](CCNS(C)(=O)=O)C1 ZINC000067673673 396030795 /nfs/dbraw/zinc/03/07/95/396030795.db2.gz HIJFBXQEOSOCOY-LBPRGKRZSA-N 1 2 300.428 0.571 50 0 DCAALO Nc1n[nH]c(C(=O)NCC[C@@H]2C[N@H+](Cc3ccco3)CCO2)n1 ZINC000067869258 396037462 /nfs/dbraw/zinc/03/74/62/396037462.db2.gz UURXJDAURPPIQF-LLVKDONJSA-N 1 2 320.353 0.001 50 0 DCAALO Nc1n[nH]c(C(=O)NCC[C@@H]2C[N@@H+](Cc3ccco3)CCO2)n1 ZINC000067869258 396037464 /nfs/dbraw/zinc/03/74/64/396037464.db2.gz UURXJDAURPPIQF-LLVKDONJSA-N 1 2 320.353 0.001 50 0 DCAALO CCCc1nc(C[N@@H+]2CCC[C@H]([C@]3(C)NC(=O)NC3=O)C2)no1 ZINC000257366191 396046940 /nfs/dbraw/zinc/04/69/40/396046940.db2.gz MNNRTRZWZZYFDQ-BONVTDFDSA-N 1 2 321.381 0.832 50 0 DCAALO CCCc1nc(C[N@H+]2CCC[C@H]([C@]3(C)NC(=O)NC3=O)C2)no1 ZINC000257366191 396046943 /nfs/dbraw/zinc/04/69/43/396046943.db2.gz MNNRTRZWZZYFDQ-BONVTDFDSA-N 1 2 321.381 0.832 50 0 DCAALO c1cnnc(NC[C@H]2C[N@H+](CCOC[C@H]3CCCO3)CCO2)c1 ZINC000257366220 396046992 /nfs/dbraw/zinc/04/69/92/396046992.db2.gz OHKDCRGRVFWNIP-CABCVRRESA-N 1 2 322.409 0.785 50 0 DCAALO c1cnnc(NC[C@H]2C[N@@H+](CCOC[C@H]3CCCO3)CCO2)c1 ZINC000257366220 396046995 /nfs/dbraw/zinc/04/69/95/396046995.db2.gz OHKDCRGRVFWNIP-CABCVRRESA-N 1 2 322.409 0.785 50 0 DCAALO O=C(/C=C\c1ccco1)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCC1 ZINC000252498053 396021581 /nfs/dbraw/zinc/02/15/81/396021581.db2.gz LVIZBKQVMYUBEC-HLMASZERSA-N 1 2 324.402 0.670 50 0 DCAALO Cc1nc(C2CC[NH+](Cc3nc(N)nc(N(C)C)n3)CC2)no1 ZINC000069704205 396087484 /nfs/dbraw/zinc/08/74/84/396087484.db2.gz APKRNZPKWUHTOZ-UHFFFAOYSA-N 1 2 318.385 0.591 50 0 DCAALO COCC[N@H+](CC(=O)OC)Cc1cccc(OCC(N)=O)c1 ZINC000069951835 396096608 /nfs/dbraw/zinc/09/66/08/396096608.db2.gz OVQYVEZJVGQPQX-UHFFFAOYSA-N 1 2 310.350 0.172 50 0 DCAALO COCC[N@@H+](CC(=O)OC)Cc1cccc(OCC(N)=O)c1 ZINC000069951835 396096611 /nfs/dbraw/zinc/09/66/11/396096611.db2.gz OVQYVEZJVGQPQX-UHFFFAOYSA-N 1 2 310.350 0.172 50 0 DCAALO Cc1nccc(-c2cccc(NC(=O)[C@H]3C[NH2+]CC(=O)N3)c2)n1 ZINC000071774684 396114117 /nfs/dbraw/zinc/11/41/17/396114117.db2.gz VBOATOIKDJJGBQ-CQSZACIVSA-N 1 2 311.345 0.479 50 0 DCAALO CS(=O)(=O)CC[N@@H+]1CCCN(C(=O)c2ccncc2)CC1 ZINC000071850373 396118932 /nfs/dbraw/zinc/11/89/32/396118932.db2.gz AOPKIGHJKWXKCX-UHFFFAOYSA-N 1 2 311.407 0.274 50 0 DCAALO CS(=O)(=O)CC[N@H+]1CCCN(C(=O)c2ccncc2)CC1 ZINC000071850373 396118935 /nfs/dbraw/zinc/11/89/35/396118935.db2.gz AOPKIGHJKWXKCX-UHFFFAOYSA-N 1 2 311.407 0.274 50 0 DCAALO COCCc1noc(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)n1 ZINC000071875108 396120768 /nfs/dbraw/zinc/12/07/68/396120768.db2.gz IHMRGXLDXPBIQO-LBPRGKRZSA-N 1 2 306.370 0.762 50 0 DCAALO COCCc1noc(C[N@H+]2CCC[C@H](Cn3cncn3)C2)n1 ZINC000071875108 396120769 /nfs/dbraw/zinc/12/07/69/396120769.db2.gz IHMRGXLDXPBIQO-LBPRGKRZSA-N 1 2 306.370 0.762 50 0 DCAALO COCCc1noc(C[N@@H+]2CCCC[C@@H]2Cn2cncn2)n1 ZINC000071876464 396121911 /nfs/dbraw/zinc/12/19/11/396121911.db2.gz KRNLAHLLADRISS-GFCCVEGCSA-N 1 2 306.370 0.905 50 0 DCAALO COCCc1noc(C[N@H+]2CCCC[C@@H]2Cn2cncn2)n1 ZINC000071876464 396121915 /nfs/dbraw/zinc/12/19/15/396121915.db2.gz KRNLAHLLADRISS-GFCCVEGCSA-N 1 2 306.370 0.905 50 0 DCAALO CCn1ccnc1CN1CC[N@@H+]([C@@H]2CCN(C)C2=O)C[C@@H]1C ZINC000072286542 396129974 /nfs/dbraw/zinc/12/99/74/396129974.db2.gz NTOAFTNPEHEJRW-UONOGXRCSA-N 1 2 305.426 0.640 50 0 DCAALO CCn1ccnc1CN1CC[N@H+]([C@@H]2CCN(C)C2=O)C[C@@H]1C ZINC000072286542 396129976 /nfs/dbraw/zinc/12/99/76/396129976.db2.gz NTOAFTNPEHEJRW-UONOGXRCSA-N 1 2 305.426 0.640 50 0 DCAALO COCC[N@H+](C)CCNC(=O)c1cccc(S(C)(=O)=O)c1 ZINC000069414085 396077306 /nfs/dbraw/zinc/07/73/06/396077306.db2.gz QKRXTAMBHIOIFE-UHFFFAOYSA-N 1 2 314.407 0.398 50 0 DCAALO COCC[N@@H+](C)CCNC(=O)c1cccc(S(C)(=O)=O)c1 ZINC000069414085 396077309 /nfs/dbraw/zinc/07/73/09/396077309.db2.gz QKRXTAMBHIOIFE-UHFFFAOYSA-N 1 2 314.407 0.398 50 0 DCAALO C[C@@H](c1cccnc1)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000069463697 396079585 /nfs/dbraw/zinc/07/95/85/396079585.db2.gz LIDWOOGVJBPJOE-HNNXBMFYSA-N 1 2 318.421 0.619 50 0 DCAALO C[C@@H](c1cccnc1)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000069463697 396079587 /nfs/dbraw/zinc/07/95/87/396079587.db2.gz LIDWOOGVJBPJOE-HNNXBMFYSA-N 1 2 318.421 0.619 50 0 DCAALO COc1c([C@H]2CCC[N@@H+]2CC(=O)N2CCNC2=O)c(C)nn1C ZINC000075605323 396182494 /nfs/dbraw/zinc/18/24/94/396182494.db2.gz DYIHZTHHXHZIIS-LLVKDONJSA-N 1 2 321.381 0.426 50 0 DCAALO COc1c([C@H]2CCC[N@H+]2CC(=O)N2CCNC2=O)c(C)nn1C ZINC000075605323 396182496 /nfs/dbraw/zinc/18/24/96/396182496.db2.gz DYIHZTHHXHZIIS-LLVKDONJSA-N 1 2 321.381 0.426 50 0 DCAALO COCCO[C@H](C)C(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC000076053606 396194623 /nfs/dbraw/zinc/19/46/23/396194623.db2.gz SNGMNZRTTCQJLC-MCIONIFRSA-N 1 2 300.399 0.217 50 0 DCAALO NC(=O)CN1CC[NH+]([C@@H]2CCc3ccccc3NC2=O)CC1 ZINC000191898515 396427150 /nfs/dbraw/zinc/42/71/50/396427150.db2.gz UBTORQCNMRVVTJ-CQSZACIVSA-N 1 2 302.378 0.043 50 0 DCAALO CN(CC[NH+]1CCOCC1)C(=O)COC[C@H]1CCCCO1 ZINC000584888070 396632984 /nfs/dbraw/zinc/63/29/84/396632984.db2.gz PDSURAFIDMLUIO-CQSZACIVSA-N 1 2 300.399 0.363 50 0 DCAALO CC(C)(C)NC(=O)NC(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000005855842 415132437 /nfs/dbraw/zinc/13/24/37/415132437.db2.gz VJMXVBZKBLQFJJ-UHFFFAOYSA-N 1 2 319.409 0.828 50 0 DCAALO Cc1cccc2[nH+]c(CN3CCN(S(C)(=O)=O)CC3)cn21 ZINC000044908332 415232511 /nfs/dbraw/zinc/23/25/11/415232511.db2.gz MIFNMIPNVGIEED-UHFFFAOYSA-N 1 2 308.407 0.720 50 0 DCAALO COCC(=O)NCCNc1cc(-n2nc(C)cc2C)nc[nH+]1 ZINC000067622172 415379816 /nfs/dbraw/zinc/37/98/16/415379816.db2.gz WXNQZHUDUMUNMW-UHFFFAOYSA-N 1 2 304.354 0.454 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(-c2ccco2)[nH]c1=O ZINC000075125211 415438019 /nfs/dbraw/zinc/43/80/19/415438019.db2.gz ZBFNARUTZRNMBW-UHFFFAOYSA-N 1 2 317.345 0.697 50 0 DCAALO C[NH+](C)[C@H](C(=O)NCc1cc(=O)[nH]cn1)c1cccc(F)c1 ZINC000095384102 415557353 /nfs/dbraw/zinc/55/73/53/415557353.db2.gz LBGNPDFYYOWNDE-AWEZNQCLSA-N 1 2 304.325 0.828 50 0 DCAALO Cc1noc(C)c1C[N@H+](C)CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000095949344 415563378 /nfs/dbraw/zinc/56/33/78/415563378.db2.gz PYKVLNRFQMLIRF-GFCCVEGCSA-N 1 2 308.382 0.447 50 0 DCAALO Cc1noc(C)c1C[N@@H+](C)CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000095949344 415563387 /nfs/dbraw/zinc/56/33/87/415563387.db2.gz PYKVLNRFQMLIRF-GFCCVEGCSA-N 1 2 308.382 0.447 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)NC[C@H]1COC2(CCCC2)O1 ZINC000095983778 415568145 /nfs/dbraw/zinc/56/81/45/415568145.db2.gz LJFDRVHBDWOQRK-ZDUSSCGKSA-N 1 2 313.398 0.304 50 0 DCAALO C[N@@H+]1CCO[C@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1 ZINC000095979416 415569789 /nfs/dbraw/zinc/56/97/89/415569789.db2.gz ATHNXGZAMGIPRW-PRWKNARSSA-N 1 2 300.355 0.832 50 0 DCAALO C[N@H+]1CCO[C@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1 ZINC000095979416 415569794 /nfs/dbraw/zinc/56/97/94/415569794.db2.gz ATHNXGZAMGIPRW-PRWKNARSSA-N 1 2 300.355 0.832 50 0 DCAALO O=S1(=O)CC[C@@H]([N@H+](CCO)CC2=Cc3ccccc3OC2)C1 ZINC000097032509 415581399 /nfs/dbraw/zinc/58/13/99/415581399.db2.gz RXJZQQZMCVKELP-OAHLLOKOSA-N 1 2 323.414 0.944 50 0 DCAALO O=S1(=O)CC[C@@H]([N@@H+](CCO)CC2=Cc3ccccc3OC2)C1 ZINC000097032509 415581404 /nfs/dbraw/zinc/58/14/04/415581404.db2.gz RXJZQQZMCVKELP-OAHLLOKOSA-N 1 2 323.414 0.944 50 0 DCAALO Cc1nnc([C@@H]2C[N@H+](C[C@@H](O)COCc3ccco3)CCO2)[nH]1 ZINC000107057159 415661048 /nfs/dbraw/zinc/66/10/48/415661048.db2.gz LAUULORXDFXSFE-OCCSQVGLSA-N 1 2 322.365 0.657 50 0 DCAALO Cc1nnc([C@@H]2C[N@@H+](C[C@@H](O)COCc3ccco3)CCO2)[nH]1 ZINC000107057159 415661055 /nfs/dbraw/zinc/66/10/55/415661055.db2.gz LAUULORXDFXSFE-OCCSQVGLSA-N 1 2 322.365 0.657 50 0 DCAALO COC(=O)c1ccc(N2CC[N@H+]([C@H](C)C(N)=O)[C@@H](C)C2)cc1 ZINC000252467598 416334578 /nfs/dbraw/zinc/33/45/78/416334578.db2.gz UZNMTEMCPVSMNC-NWDGAFQWSA-N 1 2 305.378 0.858 50 0 DCAALO COC(=O)c1ccc(N2CC[N@@H+]([C@H](C)C(N)=O)[C@@H](C)C2)cc1 ZINC000252467598 416334579 /nfs/dbraw/zinc/33/45/79/416334579.db2.gz UZNMTEMCPVSMNC-NWDGAFQWSA-N 1 2 305.378 0.858 50 0 DCAALO COCCc1noc([C@H]2CCCC[N@@H+]2CCn2cc[nH]c2=O)n1 ZINC000243892570 416330465 /nfs/dbraw/zinc/33/04/65/416330465.db2.gz AIZZSVBFMVMCQH-GFCCVEGCSA-N 1 2 321.381 0.976 50 0 DCAALO COCCc1noc([C@H]2CCCC[N@H+]2CCn2cc[nH]c2=O)n1 ZINC000243892570 416330466 /nfs/dbraw/zinc/33/04/66/416330466.db2.gz AIZZSVBFMVMCQH-GFCCVEGCSA-N 1 2 321.381 0.976 50 0 DCAALO C[C@H](C(=O)NCc1ccccc1)N(CCO)Cc1[nH+]ccn1C ZINC000244605526 416330479 /nfs/dbraw/zinc/33/04/79/416330479.db2.gz FADFWDQOAQLOJK-CQSZACIVSA-N 1 2 316.405 0.919 50 0 DCAALO O=C(CN1C(=O)CCC1=O)N1CCC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000575605541 417538894 /nfs/dbraw/zinc/53/88/94/417538894.db2.gz KTWNIDHOSCUJTF-CYBMUJFWSA-N 1 2 317.345 0.600 50 0 DCAALO C[N@@H+]1CCN2CC[NH+](Cc3ccc(OCC(=O)[O-])cc3)C[C@H]2C1 ZINC000247721672 290060538 /nfs/dbraw/zinc/06/05/38/290060538.db2.gz BHTXRWJKDPQNNE-OAHLLOKOSA-N 1 2 319.405 0.582 50 0 DCAALO C[N@H+]1CCN2CC[NH+](Cc3ccc(OCC(=O)[O-])cc3)C[C@H]2C1 ZINC000247721672 290060542 /nfs/dbraw/zinc/06/05/42/290060542.db2.gz BHTXRWJKDPQNNE-OAHLLOKOSA-N 1 2 319.405 0.582 50 0 DCAALO C[NH+]1CCN2CC[N@H+](Cc3ccc(OCC(=O)[O-])cc3)C[C@H]2C1 ZINC000247721672 290060546 /nfs/dbraw/zinc/06/05/46/290060546.db2.gz BHTXRWJKDPQNNE-OAHLLOKOSA-N 1 2 319.405 0.582 50 0 DCAALO C[NH+]1CCN2CC[N@@H+](Cc3ccc(OCC(=O)[O-])cc3)C[C@H]2C1 ZINC000247721672 290060547 /nfs/dbraw/zinc/06/05/47/290060547.db2.gz BHTXRWJKDPQNNE-OAHLLOKOSA-N 1 2 319.405 0.582 50 0 DCAALO Cn1cncc1C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000330121636 303025738 /nfs/dbraw/zinc/02/57/38/303025738.db2.gz GXPDBYWKSBQECX-UHFFFAOYSA-N 1 2 319.409 0.190 50 0 DCAALO Cn1cncc1C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000330121636 303025742 /nfs/dbraw/zinc/02/57/42/303025742.db2.gz GXPDBYWKSBQECX-UHFFFAOYSA-N 1 2 319.409 0.190 50 0 DCAALO CCOC(=O)[C@H](C)[NH+]1CCC(NC(=O)N2CCOCC2)CC1 ZINC000570970149 333471702 /nfs/dbraw/zinc/47/17/02/333471702.db2.gz PRIVDYMJMLHKJX-LBPRGKRZSA-N 1 2 313.398 0.444 50 0 DCAALO O=C(Cn1ccc(=O)cc1)NC1(C[NH+]2CCOCC2)CCCC1 ZINC000534647935 334316111 /nfs/dbraw/zinc/31/61/11/334316111.db2.gz OOSPRGZZUXFPGG-UHFFFAOYSA-N 1 2 319.405 0.610 50 0 DCAALO CC(=O)[C@@](C)(O)C[NH+]1CCN(C(=O)Cc2ccccc2F)CC1 ZINC000330878935 527138345 /nfs/dbraw/zinc/13/83/45/527138345.db2.gz YHYSESBGSFHOJA-KRWDZBQOSA-N 1 2 322.380 0.852 50 0 DCAALO O=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCc2[nH]c[nH+]c2C1 ZINC000096150083 545729222 /nfs/dbraw/zinc/72/92/22/545729222.db2.gz LFMULHJIVKTUAY-OAHLLOKOSA-N 1 2 323.360 0.765 50 0 DCAALO O=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCc2[nH+]c[nH]c2C1 ZINC000096150083 545729227 /nfs/dbraw/zinc/72/92/27/545729227.db2.gz LFMULHJIVKTUAY-OAHLLOKOSA-N 1 2 323.360 0.765 50 0 DCAALO CCc1nsc(N[C@@H]2CCc3c([nH+]c(C)n3CCO)C2)n1 ZINC000585092071 546303228 /nfs/dbraw/zinc/30/32/28/546303228.db2.gz DCFMTVHKVYJGFB-SNVBAGLBSA-N 1 2 307.423 0.989 50 0 DCAALO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000670465090 547098450 /nfs/dbraw/zinc/09/84/50/547098450.db2.gz SXDGQPCMNJQTTL-QLFBSQMISA-N 1 2 305.422 0.821 50 0 DCAALO CN(C)C(=O)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000670465090 547098456 /nfs/dbraw/zinc/09/84/56/547098456.db2.gz SXDGQPCMNJQTTL-QLFBSQMISA-N 1 2 305.422 0.821 50 0 DCAALO Cc1[nH]c(CN2CC(N3C[C@@H](C(=O)N(C)C)CC3=O)C2)[nH+]c1C ZINC000685941171 548747081 /nfs/dbraw/zinc/74/70/81/548747081.db2.gz UIDLIIHOXNDPBU-LBPRGKRZSA-N 1 2 319.409 0.147 50 0 DCAALO COCC[C@@H]1CCCN(S(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000824384103 758772303 /nfs/dbraw/zinc/77/23/03/758772303.db2.gz GGGXYASOKXDEQR-ZDUSSCGKSA-N 1 2 305.444 0.227 50 0 DCAALO Cn1ccnc1-c1ccc(NC[C@H]2CN(C)CC[N@@H+]2C)nn1 ZINC001506417788 1017264129 /nfs/dbraw/zinc/26/41/29/1017264129.db2.gz LDMZJMQXSBFDPZ-LBPRGKRZSA-N 1 2 301.398 0.535 50 0 DCAALO Cn1ccnc1-c1ccc(NC[C@H]2CN(C)CC[N@H+]2C)nn1 ZINC001506417788 1017264134 /nfs/dbraw/zinc/26/41/34/1017264134.db2.gz LDMZJMQXSBFDPZ-LBPRGKRZSA-N 1 2 301.398 0.535 50 0 DCAALO CC[C@H](C(N)=O)[NH+]1CCN(Cc2nccn2C(F)F)CC1 ZINC000078970661 185137665 /nfs/dbraw/zinc/13/76/65/185137665.db2.gz BOWMUEYNNDONJW-SNVBAGLBSA-N 1 2 301.341 0.660 50 0 DCAALO CC(=O)NCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000082400654 185177694 /nfs/dbraw/zinc/17/76/94/185177694.db2.gz KDSCBFZWTOTTQN-UHFFFAOYSA-N 1 2 319.361 0.196 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)c1c(C)nn(C)c1C)C2 ZINC000090168739 185284814 /nfs/dbraw/zinc/28/48/14/185284814.db2.gz DUICLIVZXBLDJI-LBPRGKRZSA-N 1 2 323.422 0.835 50 0 DCAALO O=S1(=O)CC[C@H]([N@H+](CCO)CC2=Cc3ccccc3OC2)C1 ZINC000097032510 185399435 /nfs/dbraw/zinc/39/94/35/185399435.db2.gz RXJZQQZMCVKELP-HNNXBMFYSA-N 1 2 323.414 0.944 50 0 DCAALO O=S1(=O)CC[C@H]([N@@H+](CCO)CC2=Cc3ccccc3OC2)C1 ZINC000097032510 185399436 /nfs/dbraw/zinc/39/94/36/185399436.db2.gz RXJZQQZMCVKELP-HNNXBMFYSA-N 1 2 323.414 0.944 50 0 DCAALO COc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NC(C)C ZINC000072146161 191052841 /nfs/dbraw/zinc/05/28/41/191052841.db2.gz QVJPESDRONADIG-CQSZACIVSA-N 1 2 319.405 0.910 50 0 DCAALO COc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NC(C)C ZINC000072146161 191052844 /nfs/dbraw/zinc/05/28/44/191052844.db2.gz QVJPESDRONADIG-CQSZACIVSA-N 1 2 319.405 0.910 50 0 DCAALO CCn1nc(C)c(CCC(=O)NCC[NH+]2CCOCC2)c1C ZINC000072240484 191083976 /nfs/dbraw/zinc/08/39/76/191083976.db2.gz YMGHGWFZOVPXDV-UHFFFAOYSA-N 1 2 308.426 0.901 50 0 DCAALO O=C(C[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1)N[C@@H]1CCCCNC1=O ZINC000072270686 191094312 /nfs/dbraw/zinc/09/43/12/191094312.db2.gz DAFYZEFSOHFOSH-TZMCWYRMSA-N 1 2 319.409 0.374 50 0 DCAALO O=C(C[N@H+]1CCC[C@@H](c2cc[nH]n2)C1)N[C@@H]1CCCCNC1=O ZINC000072270686 191094315 /nfs/dbraw/zinc/09/43/15/191094315.db2.gz DAFYZEFSOHFOSH-TZMCWYRMSA-N 1 2 319.409 0.374 50 0 DCAALO C[C@@H](C(=O)N1CCC(Nc2cccnn2)CC1)[NH+]1CCOCC1 ZINC000072279598 191100580 /nfs/dbraw/zinc/10/05/80/191100580.db2.gz MGSGCVIVOUCTHE-ZDUSSCGKSA-N 1 2 319.409 0.600 50 0 DCAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cc(CC)ccn2)CC1 ZINC000180773375 199207360 /nfs/dbraw/zinc/20/73/60/199207360.db2.gz SAZPIRNWZVHAOF-UHFFFAOYSA-N 1 2 318.421 0.928 50 0 DCAALO CCNC(=O)C[N@H+]1CCCN(C(=O)c2cc(CC)ccn2)CC1 ZINC000180773375 199207361 /nfs/dbraw/zinc/20/73/61/199207361.db2.gz SAZPIRNWZVHAOF-UHFFFAOYSA-N 1 2 318.421 0.928 50 0 DCAALO COCc1noc(CN2CC[NH+](Cc3cncs3)CC2)n1 ZINC000188794445 200304478 /nfs/dbraw/zinc/30/44/78/200304478.db2.gz DVONAUDQKLAXEB-UHFFFAOYSA-N 1 2 309.395 0.990 50 0 DCAALO CC(C)C(=O)NCC[N@H+](C)[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000157656802 291229290 /nfs/dbraw/zinc/22/92/90/291229290.db2.gz CNURVWWNFOLRTP-CYBMUJFWSA-N 1 2 307.398 0.229 50 0 DCAALO CC(C)C(=O)NCC[N@@H+](C)[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000157656802 291229292 /nfs/dbraw/zinc/22/92/92/291229292.db2.gz CNURVWWNFOLRTP-CYBMUJFWSA-N 1 2 307.398 0.229 50 0 DCAALO C[NH+]1CCN(C(=S)C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000020472711 182221880 /nfs/dbraw/zinc/22/18/80/182221880.db2.gz DCNKFUSDICRRGW-UHFFFAOYSA-N 1 2 321.402 0.606 50 0 DCAALO CS(=O)(=O)NC1CC[NH+]([C@H](C(N)=O)c2ccccc2)CC1 ZINC000040484993 183077268 /nfs/dbraw/zinc/07/72/68/183077268.db2.gz CBLQVZWAUJEPQY-ZDUSSCGKSA-N 1 2 311.407 0.227 50 0 DCAALO O=C(NCCNc1cccc[nH+]1)NC[C@@H]1CCS(=O)(=O)C1 ZINC000043783395 183385775 /nfs/dbraw/zinc/38/57/75/183385775.db2.gz TYKLJFQHTPTMLN-NSHDSACASA-N 1 2 312.395 0.227 50 0 DCAALO CCc1c(C)nn(CC(=O)N[C@@H]2C[C@@H](C(=O)OC)[N@H+](C)C2)c1C ZINC000065408631 184339383 /nfs/dbraw/zinc/33/93/83/184339383.db2.gz UBLIHJODRIBEFL-OCCSQVGLSA-N 1 2 322.409 0.424 50 0 DCAALO CCc1c(C)nn(CC(=O)N[C@@H]2C[C@@H](C(=O)OC)[N@@H+](C)C2)c1C ZINC000065408631 184339385 /nfs/dbraw/zinc/33/93/85/184339385.db2.gz UBLIHJODRIBEFL-OCCSQVGLSA-N 1 2 322.409 0.424 50 0 DCAALO COc1cccc(C(=O)NCC2=CCC[N@H+](CC(N)=O)C2)c1 ZINC000065526650 184359793 /nfs/dbraw/zinc/35/97/93/184359793.db2.gz KDMLLDRIFSXYMZ-UHFFFAOYSA-N 1 2 303.362 0.542 50 0 DCAALO COc1cccc(C(=O)NCC2=CCC[N@@H+](CC(N)=O)C2)c1 ZINC000065526650 184359794 /nfs/dbraw/zinc/35/97/94/184359794.db2.gz KDMLLDRIFSXYMZ-UHFFFAOYSA-N 1 2 303.362 0.542 50 0 DCAALO COc1ccc(C[N@@H+]2CCn3nc(CNC(C)=O)cc3C2)cn1 ZINC000426574843 257246297 /nfs/dbraw/zinc/24/62/97/257246297.db2.gz VOOOFYPFYOKQII-UHFFFAOYSA-N 1 2 315.377 0.939 50 0 DCAALO COc1ccc(C[N@H+]2CCn3nc(CNC(C)=O)cc3C2)cn1 ZINC000426574843 257246299 /nfs/dbraw/zinc/24/62/99/257246299.db2.gz VOOOFYPFYOKQII-UHFFFAOYSA-N 1 2 315.377 0.939 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2ccc(C)nc2)CC1 ZINC000071882008 184886016 /nfs/dbraw/zinc/88/60/16/184886016.db2.gz MRFVAFYLIGFAEF-HNNXBMFYSA-N 1 2 307.394 0.545 50 0 DCAALO Cn1ccc(C(=O)N2CC[C@@H]([N@H+](C)Cc3nccc(N)n3)C2)c1 ZINC000275823352 130391942 /nfs/dbraw/zinc/39/19/42/130391942.db2.gz WFMBOPMHQSIXKF-CYBMUJFWSA-N 1 2 314.393 0.744 50 0 DCAALO Cn1ccc(C(=O)N2CC[C@@H]([N@@H+](C)Cc3nccc(N)n3)C2)c1 ZINC000275823352 130391944 /nfs/dbraw/zinc/39/19/44/130391944.db2.gz WFMBOPMHQSIXKF-CYBMUJFWSA-N 1 2 314.393 0.744 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCC(NC(=O)C2CC2)CC1 ZINC000030524733 395702862 /nfs/dbraw/zinc/70/28/62/395702862.db2.gz FGJHTNJVSRBNCT-UHFFFAOYSA-N 1 2 300.366 0.858 50 0 DCAALO CCS(=O)(=O)NCCC[NH+]1CCN(C(=O)[C@H]2C[C@H]2C)CC1 ZINC000089274471 395709225 /nfs/dbraw/zinc/70/92/25/395709225.db2.gz VZYAWGCKCJTFHR-OLZOCXBDSA-N 1 2 317.455 0.116 50 0 DCAALO CCc1nnc([C@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)[nH]1 ZINC000089289749 395709813 /nfs/dbraw/zinc/70/98/13/395709813.db2.gz FDKJWHRXYSLXCL-LLVKDONJSA-N 1 2 304.354 0.554 50 0 DCAALO CCc1nc([C@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n[nH]1 ZINC000089289749 395709815 /nfs/dbraw/zinc/70/98/15/395709815.db2.gz FDKJWHRXYSLXCL-LLVKDONJSA-N 1 2 304.354 0.554 50 0 DCAALO CC(=O)N1CCc2cc(NC(=O)C[NH+]3CCC(O)CC3)ccc21 ZINC000032738493 395712673 /nfs/dbraw/zinc/71/26/73/395712673.db2.gz OANRLRRVDPNMRH-UHFFFAOYSA-N 1 2 317.389 0.991 50 0 DCAALO C[C@H](NC(=O)[C@@H]1C[N@H+](C)CCO1)c1cn(-c2ccccc2)nn1 ZINC000089913488 395716308 /nfs/dbraw/zinc/71/63/08/395716308.db2.gz KZVOYXSUSWGJKL-WFASDCNBSA-N 1 2 315.377 0.775 50 0 DCAALO C[C@H](NC(=O)[C@@H]1C[N@@H+](C)CCO1)c1cn(-c2ccccc2)nn1 ZINC000089913488 395716311 /nfs/dbraw/zinc/71/63/11/395716311.db2.gz KZVOYXSUSWGJKL-WFASDCNBSA-N 1 2 315.377 0.775 50 0 DCAALO Cc1nn(C)c2sc(C(=O)N3CC[NH+](CCO)CC3)cc12 ZINC000035186862 395719360 /nfs/dbraw/zinc/71/93/60/395719360.db2.gz MASCJFCENDGYSX-UHFFFAOYSA-N 1 2 308.407 0.693 50 0 DCAALO NC(=O)[C@H]1CN(C(=O)C[NH+]2CCSCC2)c2ccccc2O1 ZINC000040540648 395734132 /nfs/dbraw/zinc/73/41/32/395734132.db2.gz FBACFGNLNRGBPA-CYBMUJFWSA-N 1 2 321.402 0.315 50 0 DCAALO CC(C)(CNc1cc(Cl)nc(N)n1)[NH+]1CCS(=O)CC1 ZINC000096418719 395753402 /nfs/dbraw/zinc/75/34/02/395753402.db2.gz IDUCLJVVGGRRRY-UHFFFAOYSA-N 1 2 317.846 0.967 50 0 DCAALO CCC[NH+]1CCN(C(=O)CC2(CS(C)(=O)=O)CC2)CC1 ZINC000096446286 395753487 /nfs/dbraw/zinc/75/34/87/395753487.db2.gz RGFQZRXPJDXPGG-UHFFFAOYSA-N 1 2 302.440 0.756 50 0 DCAALO C[C@H](CNS(=O)(=O)c1cccnc1)C[NH+]1CCN(C)CC1 ZINC000096428374 395753492 /nfs/dbraw/zinc/75/34/92/395753492.db2.gz OQLGBWOGNUNJJA-CYBMUJFWSA-N 1 2 312.439 0.243 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)[C@H]1CC(=O)N(CC3CC3)C1)C2 ZINC000097198463 395755718 /nfs/dbraw/zinc/75/57/18/395755718.db2.gz AJSGJWIFTAPWFM-KBPBESRZSA-N 1 2 316.405 0.881 50 0 DCAALO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3nc(C)no3)C[C@H]2C)CC1 ZINC000107584121 395785434 /nfs/dbraw/zinc/78/54/34/395785434.db2.gz DQIRDMDKSXSZAP-RISCZKNCSA-N 1 2 307.398 0.362 50 0 DCAALO CC(=O)N1CCN([C@H]2C[N@H+](Cc3nc(C)no3)C[C@H]2C)CC1 ZINC000107584121 395785437 /nfs/dbraw/zinc/78/54/37/395785437.db2.gz DQIRDMDKSXSZAP-RISCZKNCSA-N 1 2 307.398 0.362 50 0 DCAALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3nc(C)no3)C[C@H]2C)CC1 ZINC000107584121 395785440 /nfs/dbraw/zinc/78/54/40/395785440.db2.gz DQIRDMDKSXSZAP-RISCZKNCSA-N 1 2 307.398 0.362 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1cnc2ccccn2c1=O ZINC000047151271 395788176 /nfs/dbraw/zinc/78/81/76/395788176.db2.gz ZBDCXTOWNQISRQ-GFCCVEGCSA-N 1 2 316.361 0.145 50 0 DCAALO COCC1(C(=O)N2CC[N@H+](Cc3ccco3)C[C@H](O)C2)CC1 ZINC000097679787 395759826 /nfs/dbraw/zinc/75/98/26/395759826.db2.gz FPUMCMMIDAJQAQ-ZDUSSCGKSA-N 1 2 308.378 0.711 50 0 DCAALO COCC1(C(=O)N2CC[N@@H+](Cc3ccco3)C[C@H](O)C2)CC1 ZINC000097679787 395759827 /nfs/dbraw/zinc/75/98/27/395759827.db2.gz FPUMCMMIDAJQAQ-ZDUSSCGKSA-N 1 2 308.378 0.711 50 0 DCAALO Cn1cc[nH+]c1CN(CCO)C(=O)Cc1cn2ccsc2n1 ZINC000097717086 395760191 /nfs/dbraw/zinc/76/01/91/395760191.db2.gz DDZGXRJZSIEHDX-UHFFFAOYSA-N 1 2 319.390 0.693 50 0 DCAALO C[C@@H](C(=O)NCc1cc[nH+]c(N2CCOCC2)c1)n1cccn1 ZINC000045522710 395763381 /nfs/dbraw/zinc/76/33/81/395763381.db2.gz VOAKCUZBRBXQAF-ZDUSSCGKSA-N 1 2 315.377 0.992 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCCC[C@H]1CNS(C)(=O)=O ZINC000045802089 395766212 /nfs/dbraw/zinc/76/62/12/395766212.db2.gz SXGUVFNXFKJQLK-JTQLQIEISA-N 1 2 324.410 0.271 50 0 DCAALO O=C(Cn1cc[nH+]c1)N[C@@H]1CCOC[C@H]1OCc1cscn1 ZINC000220213160 395847812 /nfs/dbraw/zinc/84/78/12/395847812.db2.gz INPOPOPXFUWDQM-CHWSQXEVSA-N 1 2 322.390 0.830 50 0 DCAALO CCNC(=O)[C@@H]1CCN(C(=O)C[N@H+](C)Cc2cccnc2)C1 ZINC000222252430 395851882 /nfs/dbraw/zinc/85/18/82/395851882.db2.gz HDCIVPGYYYEGAV-CQSZACIVSA-N 1 2 304.394 0.498 50 0 DCAALO CCNC(=O)[C@@H]1CCN(C(=O)C[N@@H+](C)Cc2cccnc2)C1 ZINC000222252430 395851887 /nfs/dbraw/zinc/85/18/87/395851887.db2.gz HDCIVPGYYYEGAV-CQSZACIVSA-N 1 2 304.394 0.498 50 0 DCAALO O=C(C[N@@H+]1CCO[C@@H]2CCCC[C@@H]21)N[C@@H]1CCCCNC1=O ZINC000051996823 395857675 /nfs/dbraw/zinc/85/76/75/395857675.db2.gz VUOSXWINTURMRF-HZSPNIEDSA-N 1 2 309.410 0.415 50 0 DCAALO O=C(C[N@H+]1CCO[C@@H]2CCCC[C@@H]21)N[C@@H]1CCCCNC1=O ZINC000051996823 395857678 /nfs/dbraw/zinc/85/76/78/395857678.db2.gz VUOSXWINTURMRF-HZSPNIEDSA-N 1 2 309.410 0.415 50 0 DCAALO CC(=O)NCCC(=O)N1CC[NH+](Cc2ccccc2CO)CC1 ZINC000055386815 395918391 /nfs/dbraw/zinc/91/83/91/395918391.db2.gz NAHXEEHDJBGQLN-UHFFFAOYSA-N 1 2 319.405 0.349 50 0 DCAALO Nc1nc(N2CCOCC2)cc(NCCSc2nc[nH]n2)[nH+]1 ZINC000065432489 395993353 /nfs/dbraw/zinc/99/33/53/395993353.db2.gz UWLQUBJUTOUPJN-UHFFFAOYSA-N 1 2 322.398 0.218 50 0 DCAALO Nc1nc(NCCSc2nc[nH]n2)cc(N2CCOCC2)[nH+]1 ZINC000065432489 395993354 /nfs/dbraw/zinc/99/33/54/395993354.db2.gz UWLQUBJUTOUPJN-UHFFFAOYSA-N 1 2 322.398 0.218 50 0 DCAALO CCC[C@@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1[nH+]ccn1C ZINC000253537075 396030479 /nfs/dbraw/zinc/03/04/79/396030479.db2.gz WNEPSNQSQZPGKQ-LLVKDONJSA-N 1 2 319.365 0.648 50 0 DCAALO NC(=O)[C@H]1CCC[N@H+](CC(=O)N=c2[nH]c3ccccc3[nH]2)C1 ZINC000067871809 396036887 /nfs/dbraw/zinc/03/68/87/396036887.db2.gz RYJOGHVFZZWFSX-JTQLQIEISA-N 1 2 301.350 0.121 50 0 DCAALO NC(=O)[C@H]1CCC[N@@H+](CC(=O)N=c2[nH]c3ccccc3[nH]2)C1 ZINC000067871809 396036890 /nfs/dbraw/zinc/03/68/90/396036890.db2.gz RYJOGHVFZZWFSX-JTQLQIEISA-N 1 2 301.350 0.121 50 0 DCAALO CCn1cc[nH+]c1CN1CCCN(C(=O)[C@H]2CCOC2)CC1 ZINC000069738381 396088848 /nfs/dbraw/zinc/08/88/48/396088848.db2.gz JPQFCFXSERROLL-AWEZNQCLSA-N 1 2 306.410 0.974 50 0 DCAALO CCn1ccnc1C[N@@H+]1CCCN(C(=O)[C@H]2CCOC2)CC1 ZINC000069738381 396088851 /nfs/dbraw/zinc/08/88/51/396088851.db2.gz JPQFCFXSERROLL-AWEZNQCLSA-N 1 2 306.410 0.974 50 0 DCAALO CCn1ccnc1C[N@H+]1CCCN(C(=O)[C@H]2CCOC2)CC1 ZINC000069738381 396088854 /nfs/dbraw/zinc/08/88/54/396088854.db2.gz JPQFCFXSERROLL-AWEZNQCLSA-N 1 2 306.410 0.974 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccc(OC)nc2)CC1 ZINC000069920741 396094278 /nfs/dbraw/zinc/09/42/78/396094278.db2.gz PUTMERWOQYIUNY-CQSZACIVSA-N 1 2 323.393 0.245 50 0 DCAALO CC(C)(C)n1ncc2c1nc[nH+]c2N1CC[C@@H](CO)[C@H](O)C1 ZINC000170091038 396094425 /nfs/dbraw/zinc/09/44/25/396094425.db2.gz SIKPKTUDNCQPTQ-CMPLNLGQSA-N 1 2 305.382 0.761 50 0 DCAALO C[N@@H+](Cc1nnnn1C1CC1)C[C@@H]1CCCN1c1cccnn1 ZINC000071860030 396119766 /nfs/dbraw/zinc/11/97/66/396119766.db2.gz LEWKLYNFKCMPIX-ZDUSSCGKSA-N 1 2 314.397 0.899 50 0 DCAALO C[N@H+](Cc1nnnn1C1CC1)C[C@@H]1CCCN1c1cccnn1 ZINC000071860030 396119770 /nfs/dbraw/zinc/11/97/70/396119770.db2.gz LEWKLYNFKCMPIX-ZDUSSCGKSA-N 1 2 314.397 0.899 50 0 DCAALO Cc1cnn(C[C@@H]2CCCN2C(=O)[C@H](C)[NH+]2CCOCC2)c1 ZINC000071869970 396120152 /nfs/dbraw/zinc/12/01/52/396120152.db2.gz OAUYRAHDQHKPNP-GJZGRUSLSA-N 1 2 306.410 0.903 50 0 DCAALO CN1CCN(C2CC[NH+](Cc3nnnn3C3CC3)CC2)C1=O ZINC000071871866 396120746 /nfs/dbraw/zinc/12/07/46/396120746.db2.gz OBYFKIKHWFXTRL-UHFFFAOYSA-N 1 2 305.386 0.340 50 0 DCAALO COc1c([C@H]2CCC[N@@H+]2CC(=O)N2CCOCC2)c(C)nn1C ZINC000072253668 396128115 /nfs/dbraw/zinc/12/81/15/396128115.db2.gz NYWZEFSNFYAPPQ-CYBMUJFWSA-N 1 2 322.409 0.733 50 0 DCAALO COc1c([C@H]2CCC[N@H+]2CC(=O)N2CCOCC2)c(C)nn1C ZINC000072253668 396128116 /nfs/dbraw/zinc/12/81/16/396128116.db2.gz NYWZEFSNFYAPPQ-CYBMUJFWSA-N 1 2 322.409 0.733 50 0 DCAALO CC(C)c1ncc2c(n1)C[N@@H+](CCN1C(=O)CNC1=O)CC2 ZINC000072268539 396128192 /nfs/dbraw/zinc/12/81/92/396128192.db2.gz KSBQMPOLRODYCJ-UHFFFAOYSA-N 1 2 303.366 0.510 50 0 DCAALO CC(C)c1ncc2c(n1)C[N@H+](CCN1C(=O)CNC1=O)CC2 ZINC000072268539 396128194 /nfs/dbraw/zinc/12/81/94/396128194.db2.gz KSBQMPOLRODYCJ-UHFFFAOYSA-N 1 2 303.366 0.510 50 0 DCAALO CCc1noc([C@@H](C)[N@@H+]2CCC[C@H](CNS(N)(=O)=O)C2)n1 ZINC000069369037 396076094 /nfs/dbraw/zinc/07/60/94/396076094.db2.gz FGKKNWSUNYYHAX-NXEZZACHSA-N 1 2 317.415 0.198 50 0 DCAALO CCc1noc([C@@H](C)[N@H+]2CCC[C@H](CNS(N)(=O)=O)C2)n1 ZINC000069369037 396076095 /nfs/dbraw/zinc/07/60/95/396076095.db2.gz FGKKNWSUNYYHAX-NXEZZACHSA-N 1 2 317.415 0.198 50 0 DCAALO NC(=O)c1ccc(C[N@@H+]2CCO[C@H](Cn3cccn3)C2)cc1 ZINC000069415372 396078071 /nfs/dbraw/zinc/07/80/71/396078071.db2.gz CZSYPLSMDCHLAP-HNNXBMFYSA-N 1 2 300.362 0.883 50 0 DCAALO NC(=O)c1ccc(C[N@H+]2CCO[C@H](Cn3cccn3)C2)cc1 ZINC000069415372 396078074 /nfs/dbraw/zinc/07/80/74/396078074.db2.gz CZSYPLSMDCHLAP-HNNXBMFYSA-N 1 2 300.362 0.883 50 0 DCAALO CCNC(=O)C[NH+]1CCN(Cc2cn3ccsc3n2)CC1 ZINC000069415409 396078081 /nfs/dbraw/zinc/07/80/81/396078081.db2.gz JYTXBNSXNVDWRF-UHFFFAOYSA-N 1 2 307.423 0.650 50 0 DCAALO NC(=O)c1cccc(C[N@@H+]2CCO[C@H](Cn3cccn3)C2)c1 ZINC000069561434 396082609 /nfs/dbraw/zinc/08/26/09/396082609.db2.gz JKDGRSFQDOHYDJ-HNNXBMFYSA-N 1 2 300.362 0.883 50 0 DCAALO NC(=O)c1cccc(C[N@H+]2CCO[C@H](Cn3cccn3)C2)c1 ZINC000069561434 396082612 /nfs/dbraw/zinc/08/26/12/396082612.db2.gz JKDGRSFQDOHYDJ-HNNXBMFYSA-N 1 2 300.362 0.883 50 0 DCAALO C[C@@H]1CN(C[C@H](O)C[N@@H+]2CCc3cncnc3C2)C[C@@H](C)O1 ZINC000069626603 396085243 /nfs/dbraw/zinc/08/52/43/396085243.db2.gz LGNGDBSFWFBMTA-UMVBOHGHSA-N 1 2 306.410 0.305 50 0 DCAALO C[C@@H]1CN(C[C@H](O)C[N@H+]2CCc3cncnc3C2)C[C@@H](C)O1 ZINC000069626603 396085244 /nfs/dbraw/zinc/08/52/44/396085244.db2.gz LGNGDBSFWFBMTA-UMVBOHGHSA-N 1 2 306.410 0.305 50 0 DCAALO Cc1noc(COCC(=O)N2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)n1 ZINC000076054098 396194851 /nfs/dbraw/zinc/19/48/51/396194851.db2.gz HRAIEBCSZLJICE-AAEUAGOBSA-N 1 2 324.381 0.074 50 0 DCAALO CNC(=O)c1ccc(S(=O)(=O)NCCCn2cc[nH+]c2)cc1 ZINC000183012614 396259003 /nfs/dbraw/zinc/25/90/03/396259003.db2.gz ATCHSLSTHNSWKP-UHFFFAOYSA-N 1 2 322.390 0.611 50 0 DCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1c[nH]c2cc(C)nn2c1=O ZINC000584886550 396632494 /nfs/dbraw/zinc/63/24/94/396632494.db2.gz VYESGKQOHFJPRU-NSHDSACASA-N 1 2 314.349 0.736 50 0 DCAALO Cc1cc(CNC(=O)CCn2ccc(=O)[nH]c2=O)c[nH+]c1C ZINC000584903883 396636976 /nfs/dbraw/zinc/63/69/76/396636976.db2.gz UACKBGJGRJIDBP-UHFFFAOYSA-N 1 2 302.334 0.667 50 0 DCAALO CNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CSCCS2)CC1 ZINC000365912380 397332591 /nfs/dbraw/zinc/33/25/91/397332591.db2.gz PAIFIIHPGHHFIV-LLVKDONJSA-N 1 2 317.480 0.115 50 0 DCAALO CNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CSCCS2)CC1 ZINC000365912380 397332595 /nfs/dbraw/zinc/33/25/95/397332595.db2.gz PAIFIIHPGHHFIV-LLVKDONJSA-N 1 2 317.480 0.115 50 0 DCAALO COc1ccc(C(=O)NC[C@](C)(O)C[NH+]2CCOCC2)c(O)c1 ZINC000072311732 286286733 /nfs/dbraw/zinc/28/67/33/286286733.db2.gz NRYADVQNWMLLOH-INIZCTEOSA-N 1 2 324.377 0.214 50 0 DCAALO C[C@@H]1C[N@@H+](CCNC(=O)NCCNc2cnccn2)C[C@H](C)O1 ZINC000045524010 415246062 /nfs/dbraw/zinc/24/60/62/415246062.db2.gz WSPSCVGJIDLRQS-BETUJISGSA-N 1 2 322.413 0.297 50 0 DCAALO C[C@@H]1C[N@H+](CCNC(=O)NCCNc2cnccn2)C[C@H](C)O1 ZINC000045524010 415246066 /nfs/dbraw/zinc/24/60/66/415246066.db2.gz WSPSCVGJIDLRQS-BETUJISGSA-N 1 2 322.413 0.297 50 0 DCAALO C[C@H]1C[NH+](CCNC(=O)NCCNc2cnccn2)C[C@H](C)O1 ZINC000045524012 415248659 /nfs/dbraw/zinc/24/86/59/415248659.db2.gz WSPSCVGJIDLRQS-STQMWFEESA-N 1 2 322.413 0.297 50 0 DCAALO c1nc2c(ncnc2NC[C@H]([C@@H]2CCOC2)[NH+]2CCOCC2)[nH]1 ZINC000047510566 415271545 /nfs/dbraw/zinc/27/15/45/415271545.db2.gz UCCKPBDLGITFEN-VXGBXAGGSA-N 1 2 318.381 0.502 50 0 DCAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)N[C@H]1CCS(=O)(=O)C1 ZINC000048333787 415290432 /nfs/dbraw/zinc/29/04/32/415290432.db2.gz AEXUZFNZNXSFQS-NSHDSACASA-N 1 2 321.362 0.576 50 0 DCAALO CCc1ncc2c(n1)CN(C(=O)[C@@H](CC)[NH+]1CCOCC1)C2 ZINC000067833656 415385123 /nfs/dbraw/zinc/38/51/23/415385123.db2.gz IISYNQUWDCNFRU-CQSZACIVSA-N 1 2 304.394 0.992 50 0 DCAALO NC(=O)c1ccc(C[N@@H+]2CCO[C@H](Cn3cncn3)C2)cc1 ZINC000075132052 415436435 /nfs/dbraw/zinc/43/64/35/415436435.db2.gz SBZAHDXPOJPDOL-AWEZNQCLSA-N 1 2 301.350 0.278 50 0 DCAALO NC(=O)c1ccc(C[N@H+]2CCO[C@H](Cn3cncn3)C2)cc1 ZINC000075132052 415436457 /nfs/dbraw/zinc/43/64/57/415436457.db2.gz SBZAHDXPOJPDOL-AWEZNQCLSA-N 1 2 301.350 0.278 50 0 DCAALO C[C@@H](C(=O)N1CCC[C@H]1Cn1cccn1)[NH+]1CCN(C)CC1 ZINC000095364974 415551674 /nfs/dbraw/zinc/55/16/74/415551674.db2.gz SVHMWPKVSMIIEJ-GJZGRUSLSA-N 1 2 305.426 0.510 50 0 DCAALO CNC(=O)[C@H]1CCC[C@H]1NC(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000331531428 416323976 /nfs/dbraw/zinc/32/39/76/416323976.db2.gz UHAYKSSNKRQPRF-QWHCGFSZSA-N 1 2 319.409 0.933 50 0 DCAALO C[C@H]1CN(C)c2ccccc2CN1C(=O)CN1CC[NH2+]CC1=O ZINC000237661724 416328529 /nfs/dbraw/zinc/32/85/29/416328529.db2.gz VPJHBQWTVDEGLD-ZDUSSCGKSA-N 1 2 316.405 0.285 50 0 DCAALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCc1cc(C(C)C)on1 ZINC000244673584 416330898 /nfs/dbraw/zinc/33/08/98/416330898.db2.gz HRZLDAVHPYTNDK-ZDUSSCGKSA-N 1 2 319.365 0.885 50 0 DCAALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCc1cc(C(C)C)on1 ZINC000244673584 416330899 /nfs/dbraw/zinc/33/08/99/416330899.db2.gz HRZLDAVHPYTNDK-ZDUSSCGKSA-N 1 2 319.365 0.885 50 0 DCAALO COCC[NH+]1CCN(C(=O)NCC2(Cn3ccnc3)CC2)CC1 ZINC000534653791 334312987 /nfs/dbraw/zinc/31/29/87/334312987.db2.gz AAMWSSRQPQUYBJ-UHFFFAOYSA-N 1 2 321.425 0.637 50 0 DCAALO CCc1nccc(C[NH+]2CCN(c3ccnc4nncn43)CC2)n1 ZINC000215947661 545938415 /nfs/dbraw/zinc/93/84/15/545938415.db2.gz MZWLAFFRWMBNTC-UHFFFAOYSA-N 1 2 324.392 0.799 50 0 DCAALO O=C(CCCn1cnnn1)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000670466340 547099074 /nfs/dbraw/zinc/09/90/74/547099074.db2.gz UBAHEFAVTHAUNO-UHFFFAOYSA-N 1 2 316.365 0.918 50 0 DCAALO O=C1[C@@H]2CCCN2C(=O)[C@H]2C[N@H+](Cc3ccsc3)CCN12 ZINC000014740354 685048313 /nfs/dbraw/zinc/04/83/13/685048313.db2.gz ZIVMRAXVPCXFJR-QWHCGFSZSA-N 1 2 305.403 0.766 50 0 DCAALO O=C1[C@@H]2CCCN2C(=O)[C@H]2C[N@@H+](Cc3ccsc3)CCN12 ZINC000014740354 685048319 /nfs/dbraw/zinc/04/83/19/685048319.db2.gz ZIVMRAXVPCXFJR-QWHCGFSZSA-N 1 2 305.403 0.766 50 0 DCAALO C[C@@H](NC(=O)c1ccco1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000169977235 1158408518 /nfs/dbraw/zinc/40/85/18/1158408518.db2.gz ZZIBSCWIZPQKBO-GFCCVEGCSA-N 1 2 323.393 0.625 50 0 DCAALO CC(C)Nc1ncc(C[N@H+]2C[C@@H]3COC[C@H](C2)N(C)C3=O)cn1 ZINC001704314821 1179970697 /nfs/dbraw/zinc/97/06/97/1179970697.db2.gz VAOGAAAYGHXHTF-KGLIPLIRSA-N 1 2 319.409 0.586 50 0 DCAALO CC(C)Nc1ncc(C[N@@H+]2C[C@@H]3COC[C@H](C2)N(C)C3=O)cn1 ZINC001704314821 1179970703 /nfs/dbraw/zinc/97/07/03/1179970703.db2.gz VAOGAAAYGHXHTF-KGLIPLIRSA-N 1 2 319.409 0.586 50 0 DCAALO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)c2cc(O)ccc2N)CC1 ZINC000324305560 1190446780 /nfs/dbraw/zinc/44/67/80/1190446780.db2.gz QHQKXVHMHRVXFQ-UHFFFAOYSA-N 1 2 320.393 0.211 50 0 DCAALO CN(C)C(=O)C[N@H+]1CCCN(C(=O)c2cc(O)ccc2N)CC1 ZINC000324305560 1190446781 /nfs/dbraw/zinc/44/67/81/1190446781.db2.gz QHQKXVHMHRVXFQ-UHFFFAOYSA-N 1 2 320.393 0.211 50 0 DCAALO CN(C(=O)c1coc(C[NH3+])n1)[C@@H]1C[C@@H]2CC(=O)N(C)C[C@@H]2C1 ZINC001529191961 1014517004 /nfs/dbraw/zinc/51/70/04/1014517004.db2.gz KWTNOAYSUROIAE-OUAUKWLOSA-N 1 2 306.366 0.462 50 0 DCAALO CCCC[C@H]1C(=O)N(C)CC[N@H+]1CCCS(=O)(=O)N(C)C ZINC001506399132 1017253985 /nfs/dbraw/zinc/25/39/85/1017253985.db2.gz ARCVSVZIZIRHHX-ZDUSSCGKSA-N 1 2 319.471 0.601 50 0 DCAALO CCCC[C@H]1C(=O)N(C)CC[N@@H+]1CCCS(=O)(=O)N(C)C ZINC001506399132 1017253987 /nfs/dbraw/zinc/25/39/87/1017253987.db2.gz ARCVSVZIZIRHHX-ZDUSSCGKSA-N 1 2 319.471 0.601 50 0 DCAALO CCn1cc[nH+]c1C1CCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1 ZINC000095501629 185374914 /nfs/dbraw/zinc/37/49/14/185374914.db2.gz WMMHDMDOSYJHQF-NSHDSACASA-N 1 2 319.365 0.207 50 0 DCAALO O=C(Cn1nnnc1C[NH+]1CCCC1)NCCc1cscn1 ZINC000095525647 185378203 /nfs/dbraw/zinc/37/82/03/185378203.db2.gz XINWXSVEBOYDGB-UHFFFAOYSA-N 1 2 321.410 0.084 50 0 DCAALO COc1c(C(=O)N2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)c(C)nn1C ZINC000078895941 185124885 /nfs/dbraw/zinc/12/48/85/185124885.db2.gz TVQUWRQKKDQEEP-AAEUAGOBSA-N 1 2 322.409 0.530 50 0 DCAALO CS(=O)(=O)NCC[N@@H+]1CCO[C@]2(CCc3ccccc32)C1 ZINC000095435454 185364704 /nfs/dbraw/zinc/36/47/04/185364704.db2.gz OZJAWJUCVJCOTJ-OAHLLOKOSA-N 1 2 310.419 0.710 50 0 DCAALO CS(=O)(=O)NCC[N@H+]1CCO[C@]2(CCc3ccccc32)C1 ZINC000095435454 185364705 /nfs/dbraw/zinc/36/47/05/185364705.db2.gz OZJAWJUCVJCOTJ-OAHLLOKOSA-N 1 2 310.419 0.710 50 0 DCAALO Cn1nc2n(c1=O)CCN(C(=O)c1ccc(-n3cc[nH+]c3)cc1)C2 ZINC000095446883 185367890 /nfs/dbraw/zinc/36/78/90/185367890.db2.gz KLFWVPBRPJLFLH-UHFFFAOYSA-N 1 2 324.344 0.424 50 0 DCAALO C[C@H]1CN(C(=O)NCCn2cc[nH+]c2)C[C@]2(CCCOC2)O1 ZINC000366853279 290708759 /nfs/dbraw/zinc/70/87/59/290708759.db2.gz BWKGKZLZQQMWHL-ZFWWWQNUSA-N 1 2 308.382 0.863 50 0 DCAALO CC(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000071853816 191032207 /nfs/dbraw/zinc/03/22/07/191032207.db2.gz UCWQJWMFSAAPHD-OAHLLOKOSA-N 1 2 316.405 0.989 50 0 DCAALO COc1nc(C)cc(C)c1CNC(=O)C[C@H]1C(=O)NCC[N@H+]1C ZINC000072148707 191054620 /nfs/dbraw/zinc/05/46/20/191054620.db2.gz XOIWFHGWRSWZPW-ZDUSSCGKSA-N 1 2 320.393 0.144 50 0 DCAALO COc1nc(C)cc(C)c1CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1C ZINC000072148707 191054623 /nfs/dbraw/zinc/05/46/23/191054623.db2.gz XOIWFHGWRSWZPW-ZDUSSCGKSA-N 1 2 320.393 0.144 50 0 DCAALO COc1cc(N2CCC(C(=O)[O-])(n3cc[nH+]c3)CC2)nc(N)[nH+]1 ZINC000072433229 191163823 /nfs/dbraw/zinc/16/38/23/191163823.db2.gz ZJIXIVGXQMTJAF-UHFFFAOYSA-N 1 2 318.337 0.344 50 0 DCAALO CN(Cc1n[nH]c2c1CCC2)C(=O)[C@@H]1[NH2+]CCc2nc[nH]c21 ZINC000072473943 191177101 /nfs/dbraw/zinc/17/71/01/191177101.db2.gz MKJQHLCEKVOLKL-CQSZACIVSA-N 1 2 300.366 0.467 50 0 DCAALO CC(C)([NH2+]CC(=O)N[C@@H]1CCCCNC1=O)c1nccs1 ZINC000072662830 191209576 /nfs/dbraw/zinc/20/95/76/191209576.db2.gz KFCNXXXQLNGWLD-SNVBAGLBSA-N 1 2 310.423 0.753 50 0 DCAALO C[C@H](C(=O)NC(N)=O)N(C)Cc1[nH+]ccn1Cc1ccccc1 ZINC000072774326 191226626 /nfs/dbraw/zinc/22/66/26/191226626.db2.gz VMVURHKXEACDHR-GFCCVEGCSA-N 1 2 315.377 0.947 50 0 DCAALO C[C@H]1C[NH+](CCNC(=O)NCCCn2cncn2)C[C@H](C)O1 ZINC000089936667 192910593 /nfs/dbraw/zinc/91/05/93/192910593.db2.gz PDEDCYSBPDVJAA-STQMWFEESA-N 1 2 310.402 0.077 50 0 DCAALO CC(C)[C@H]1C[N@H+](Cc2cnn[nH]2)C[C@@H]1NC(=O)C1CCOCC1 ZINC000091505269 193065742 /nfs/dbraw/zinc/06/57/42/193065742.db2.gz ZUPPUXFWQMHEME-CABCVRRESA-N 1 2 321.425 0.804 50 0 DCAALO CC(C)[C@H]1C[N@@H+](Cc2cnn[nH]2)C[C@@H]1NC(=O)C1CCOCC1 ZINC000091505269 193065744 /nfs/dbraw/zinc/06/57/44/193065744.db2.gz ZUPPUXFWQMHEME-CABCVRRESA-N 1 2 321.425 0.804 50 0 DCAALO CC(C)[C@H]1C[N@H+](Cc2c[nH]nn2)C[C@@H]1NC(=O)C1CCOCC1 ZINC000091505269 193065746 /nfs/dbraw/zinc/06/57/46/193065746.db2.gz ZUPPUXFWQMHEME-CABCVRRESA-N 1 2 321.425 0.804 50 0 DCAALO CC(C)[C@H]1C[N@@H+](Cc2c[nH]nn2)C[C@@H]1NC(=O)C1CCOCC1 ZINC000091505269 193065747 /nfs/dbraw/zinc/06/57/47/193065747.db2.gz ZUPPUXFWQMHEME-CABCVRRESA-N 1 2 321.425 0.804 50 0 DCAALO CC(C)[C@H]1C[N@H+](Cc2cn[nH]n2)C[C@@H]1NC(=O)C1CCOCC1 ZINC000091505269 193065749 /nfs/dbraw/zinc/06/57/49/193065749.db2.gz ZUPPUXFWQMHEME-CABCVRRESA-N 1 2 321.425 0.804 50 0 DCAALO CC(C)[C@H]1C[N@@H+](Cc2cn[nH]n2)C[C@@H]1NC(=O)C1CCOCC1 ZINC000091505269 193065751 /nfs/dbraw/zinc/06/57/51/193065751.db2.gz ZUPPUXFWQMHEME-CABCVRRESA-N 1 2 321.425 0.804 50 0 DCAALO CC(C)CCn1cccc1C[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000091867095 193120667 /nfs/dbraw/zinc/12/06/67/193120667.db2.gz WMZSZVRFLNDBFM-OAHLLOKOSA-N 1 2 318.421 0.677 50 0 DCAALO CC(C)CCn1cccc1C[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000091867095 193120669 /nfs/dbraw/zinc/12/06/69/193120669.db2.gz WMZSZVRFLNDBFM-OAHLLOKOSA-N 1 2 318.421 0.677 50 0 DCAALO O=C([C@H]1CCCCC(=O)N1)N1CCN(c2cccc[nH+]2)CC1 ZINC000193675695 296101994 /nfs/dbraw/zinc/10/19/94/296101994.db2.gz KPQDVRCSKNKOQW-CYBMUJFWSA-N 1 2 302.378 0.789 50 0 DCAALO CCc1nc(CN2CCN(C(=O)CCn3cc[nH+]c3)CC2)no1 ZINC000264820578 204181482 /nfs/dbraw/zinc/18/14/82/204181482.db2.gz XPCRYWXRCPLIEK-UHFFFAOYSA-N 1 2 318.381 0.563 50 0 DCAALO Cc1c[nH]c(CN2CCN(C(=O)c3ccc[nH]3)C[C@H](O)C2)[nH+]1 ZINC000097681792 193747480 /nfs/dbraw/zinc/74/74/80/193747480.db2.gz PGNGRTGGRCIERS-GFCCVEGCSA-N 1 2 303.366 0.365 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cnn(-c2ccccc2)c1 ZINC000020902908 182252903 /nfs/dbraw/zinc/25/29/03/182252903.db2.gz PIMHBHJVFFWNOD-UHFFFAOYSA-N 1 2 300.362 0.934 50 0 DCAALO COc1ccc(OCC[NH+]2CCN(CCC(N)=O)CC2)cc1 ZINC000022946129 182343149 /nfs/dbraw/zinc/34/31/49/182343149.db2.gz FNAICAGTLRUXEE-UHFFFAOYSA-N 1 2 307.394 0.567 50 0 DCAALO CC(=O)N1CCC(C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000042032009 183230325 /nfs/dbraw/zinc/23/03/25/183230325.db2.gz WCUVUBSNBVWIGR-CHWSQXEVSA-N 1 2 311.426 0.470 50 0 DCAALO NC(=O)N1CCC(C(=O)NCCc2cn3ccccc3[nH+]2)CC1 ZINC000042660083 183294956 /nfs/dbraw/zinc/29/49/56/183294956.db2.gz IZNACNXVCLHQHS-UHFFFAOYSA-N 1 2 315.377 0.784 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1cnc2sccn2c1=O ZINC000046887932 183571828 /nfs/dbraw/zinc/57/18/28/183571828.db2.gz CMNGOYZPCYJWQO-JTQLQIEISA-N 1 2 322.390 0.207 50 0 DCAALO C[N@H+](CCc1cccs1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000058304824 184102817 /nfs/dbraw/zinc/10/28/17/184102817.db2.gz UZVXWZYYDSVRGI-LLVKDONJSA-N 1 2 316.448 0.526 50 0 DCAALO C[N@@H+](CCc1cccs1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000058304824 184102818 /nfs/dbraw/zinc/10/28/18/184102818.db2.gz UZVXWZYYDSVRGI-LLVKDONJSA-N 1 2 316.448 0.526 50 0 DCAALO c1ncc(NC[C@]2([NH+]3CCOCC3)CCSC2)n2nnnc12 ZINC000058424053 184116409 /nfs/dbraw/zinc/11/64/09/184116409.db2.gz PUZNYBHLZAEGNH-CYBMUJFWSA-N 1 2 321.410 0.139 50 0 DCAALO Cc1ccc2[nH+]c(CNC(=O)CC[C@@H]3NC(=O)NC3=O)cn2c1 ZINC000060403709 184148729 /nfs/dbraw/zinc/14/87/29/184148729.db2.gz MDRBNTIBUIAKKL-NSHDSACASA-N 1 2 315.333 0.247 50 0 DCAALO O=C(c1cn[nH]n1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000062639967 184246344 /nfs/dbraw/zinc/24/63/44/184246344.db2.gz ICCDXXCAIURKHD-UHFFFAOYSA-N 1 2 315.333 0.491 50 0 DCAALO CCn1cncc1CNC(=O)c1cc2n(n1)CCC[N@H+](C)C2 ZINC000065387040 184333788 /nfs/dbraw/zinc/33/37/88/184333788.db2.gz ZNBWNYURYNUILR-UHFFFAOYSA-N 1 2 302.382 0.865 50 0 DCAALO CCn1cncc1CNC(=O)c1cc2n(n1)CCC[N@@H+](C)C2 ZINC000065387040 184333789 /nfs/dbraw/zinc/33/37/89/184333789.db2.gz ZNBWNYURYNUILR-UHFFFAOYSA-N 1 2 302.382 0.865 50 0 DCAALO O=C(NCCn1cc[nH+]c1)N1CCN(Cc2cccnc2)CC1 ZINC000065449301 184346225 /nfs/dbraw/zinc/34/62/25/184346225.db2.gz UKJQGDYTBXHRQW-UHFFFAOYSA-N 1 2 314.393 0.806 50 0 DCAALO O=C(Cn1c(=O)cnc2ccccc21)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065463139 184349761 /nfs/dbraw/zinc/34/97/61/184349761.db2.gz OXCUFEBYEZVWKU-GFCCVEGCSA-N 1 2 323.356 0.724 50 0 DCAALO O=C(Cn1cnc2ccccc2c1=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000065465667 184350152 /nfs/dbraw/zinc/35/01/52/184350152.db2.gz YHQKSJDQZTUDCO-LBPRGKRZSA-N 1 2 323.356 0.724 50 0 DCAALO CCn1ncnc1C[NH+]1CCC(c2n[nH]c(=O)n2CC)CC1 ZINC000065488123 184353028 /nfs/dbraw/zinc/35/30/28/184353028.db2.gz PMHFSJMMVVXXGH-UHFFFAOYSA-N 1 2 305.386 0.582 50 0 DCAALO Cn1ccnc1C[N@@H+]1CC[C@@H](NC(=O)c2ccccc2)[C@H](O)C1 ZINC000426701632 257243438 /nfs/dbraw/zinc/24/34/38/257243438.db2.gz OWGQOTSPKIKMPQ-HUUCEWRRSA-N 1 2 314.389 0.785 50 0 DCAALO Cn1ccnc1C[N@H+]1CC[C@@H](NC(=O)c2ccccc2)[C@H](O)C1 ZINC000426701632 257243439 /nfs/dbraw/zinc/24/34/39/257243439.db2.gz OWGQOTSPKIKMPQ-HUUCEWRRSA-N 1 2 314.389 0.785 50 0 DCAALO Cn1cc[nH+]c1CN1CC[C@@H](NC(=O)c2ccccc2)[C@H](O)C1 ZINC000426701632 257243441 /nfs/dbraw/zinc/24/34/41/257243441.db2.gz OWGQOTSPKIKMPQ-HUUCEWRRSA-N 1 2 314.389 0.785 50 0 DCAALO CC(C)[C@@H](CNS(=O)(=O)N(C)C(C)C)[NH+]1CCN(C)CC1 ZINC000071850368 184868323 /nfs/dbraw/zinc/86/83/23/184868323.db2.gz XYEJNIZVNHMOTN-CQSZACIVSA-N 1 2 320.503 0.433 50 0 DCAALO Cc1cccc(OC[C@@H](O)C[N@@H+](C)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000008326797 395684405 /nfs/dbraw/zinc/68/44/05/395684405.db2.gz ACTKNOLLKBLYSD-KGLIPLIRSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1cccc(OC[C@@H](O)C[N@H+](C)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000008326797 395684406 /nfs/dbraw/zinc/68/44/06/395684406.db2.gz ACTKNOLLKBLYSD-KGLIPLIRSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1csc(=O)n1CC[NH+]1CCN(c2ncccn2)CC1 ZINC000012927727 395688124 /nfs/dbraw/zinc/68/81/24/395688124.db2.gz OIEHGSSZODZXSE-UHFFFAOYSA-N 1 2 305.407 0.830 50 0 DCAALO CSc1cccc(C[N@@H+]2CCN3C(=O)[C@H](C)NC(=O)[C@H]3C2)c1 ZINC000014537493 395689491 /nfs/dbraw/zinc/68/94/91/395689491.db2.gz MZJREGHPPQHAPD-SMDDNHRTSA-N 1 2 319.430 0.940 50 0 DCAALO CSc1cccc(C[N@H+]2CCN3C(=O)[C@H](C)NC(=O)[C@H]3C2)c1 ZINC000014537493 395689492 /nfs/dbraw/zinc/68/94/92/395689492.db2.gz MZJREGHPPQHAPD-SMDDNHRTSA-N 1 2 319.430 0.940 50 0 DCAALO COc1cccc(S(=O)(=O)N2CC[NH+](C[C@H](C)O)CC2)c1 ZINC000085467182 395701283 /nfs/dbraw/zinc/70/12/83/395701283.db2.gz JCKROANHKFFWGA-LBPRGKRZSA-N 1 2 314.407 0.382 50 0 DCAALO CCn1c(=O)c2c(cnn2C)nc1SCC[NH+]1CCOCC1 ZINC000036615185 395723826 /nfs/dbraw/zinc/72/38/26/395723826.db2.gz JKEZZLKKUVMJNS-UHFFFAOYSA-N 1 2 323.422 0.574 50 0 DCAALO CC(C)N1C[C@@H](C(=O)NCC(C)(C)[NH+]2CCOCC2)CC1=O ZINC000032816101 395713813 /nfs/dbraw/zinc/71/38/13/395713813.db2.gz QBQJDRXODGHQLG-ZDUSSCGKSA-N 1 2 311.426 0.470 50 0 DCAALO O=C(NCc1ccc(N2CCCCC2)[nH+]c1)[C@@H]1CNC(=O)N1 ZINC000089794229 395715282 /nfs/dbraw/zinc/71/52/82/395715282.db2.gz QQMRBFOLKORARC-LBPRGKRZSA-N 1 2 303.366 0.370 50 0 DCAALO Nc1cc(S(=O)(=O)N2CC[NH+](CCO)CC2)ccc1Cl ZINC000035609551 395721366 /nfs/dbraw/zinc/72/13/66/395721366.db2.gz DQDUYZBMKBQOFB-UHFFFAOYSA-N 1 2 319.814 0.221 50 0 DCAALO C[C@H](C(=O)NCc1ccc(N2CCOCC2)[nH+]c1)n1cccn1 ZINC000028514634 395696087 /nfs/dbraw/zinc/69/60/87/395696087.db2.gz UXSSPROBOIPKTJ-CYBMUJFWSA-N 1 2 315.377 0.992 50 0 DCAALO CNC(=O)C1CC[NH+]([C@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000029166005 395697105 /nfs/dbraw/zinc/69/71/05/395697105.db2.gz WKWZJYBDUCKTMX-SECBINFHSA-N 1 2 307.402 0.039 50 0 DCAALO CCN(C[C@@H]1C[N@H+](CCn2cccn2)CCO1)c1cccnn1 ZINC000084774630 395699427 /nfs/dbraw/zinc/69/94/27/395699427.db2.gz YXBMSHFRJYRYMU-HNNXBMFYSA-N 1 2 316.409 0.900 50 0 DCAALO CCN(C[C@@H]1C[N@@H+](CCn2cccn2)CCO1)c1cccnn1 ZINC000084774630 395699430 /nfs/dbraw/zinc/69/94/30/395699430.db2.gz YXBMSHFRJYRYMU-HNNXBMFYSA-N 1 2 316.409 0.900 50 0 DCAALO Cc1cccc2ncc(C(=O)N3CCc4[nH]c[nH+]c4C3)c(=O)n12 ZINC000096165683 395746640 /nfs/dbraw/zinc/74/66/40/395746640.db2.gz OLSHOEVDZPSMSN-UHFFFAOYSA-N 1 2 309.329 0.925 50 0 DCAALO Cc1cccc2ncc(C(=O)N3CCc4[nH+]c[nH]c4C3)c(=O)n12 ZINC000096165683 395746641 /nfs/dbraw/zinc/74/66/41/395746641.db2.gz OLSHOEVDZPSMSN-UHFFFAOYSA-N 1 2 309.329 0.925 50 0 DCAALO O=C(CCn1cccn1)NCc1ccc[nH+]c1N1CCOCC1 ZINC000042495493 395745851 /nfs/dbraw/zinc/74/58/51/395745851.db2.gz PMMUBMFDFAGRAY-UHFFFAOYSA-N 1 2 315.377 0.821 50 0 DCAALO C[C@@H](CCc1cccn1C)NC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000096440121 395753384 /nfs/dbraw/zinc/75/33/84/395753384.db2.gz WYNPVGHFEOUGQP-HOCLYGCPSA-N 1 2 321.469 0.891 50 0 DCAALO C[C@@H](CCc1cccn1C)NC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000096440121 395753387 /nfs/dbraw/zinc/75/33/87/395753387.db2.gz WYNPVGHFEOUGQP-HOCLYGCPSA-N 1 2 321.469 0.891 50 0 DCAALO Cc1cccn2cc(CCNS(=O)(=O)c3cnn(C)c3)[nH+]c12 ZINC000096446658 395753545 /nfs/dbraw/zinc/75/35/45/395753545.db2.gz MVHDFKCKWSBLDA-UHFFFAOYSA-N 1 2 319.390 0.897 50 0 DCAALO COc1ncccc1CNc1[nH+]cnc2c1cnn2CCO ZINC000097199851 395755617 /nfs/dbraw/zinc/75/56/17/395755617.db2.gz LWIXRUFHECCUJZ-UHFFFAOYSA-N 1 2 300.322 0.834 50 0 DCAALO NC(=O)c1ccsc1NC(=O)CN1CCn2cc[nH+]c2C1 ZINC000097201693 395756024 /nfs/dbraw/zinc/75/60/24/395756024.db2.gz NPUZEZXKTZKIAT-UHFFFAOYSA-N 1 2 305.363 0.498 50 0 DCAALO CS(=O)(=O)c1ccc([C@@H](O)CN2CCn3cc[nH+]c3C2)cc1 ZINC000097201581 395756180 /nfs/dbraw/zinc/75/61/80/395756180.db2.gz OCKKPENVVORTFA-AWEZNQCLSA-N 1 2 321.402 0.836 50 0 DCAALO CC/C=C(\C)C(=O)N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000097315685 395756824 /nfs/dbraw/zinc/75/68/24/395756824.db2.gz OHRGUEJYIHEMGF-ZXZGFYSFSA-N 1 2 323.437 0.734 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@H](C)n2cncn2)CC1 ZINC000047091733 395787350 /nfs/dbraw/zinc/78/73/50/395787350.db2.gz FDCCMBAJGAGBOB-LBPRGKRZSA-N 1 2 318.381 0.788 50 0 DCAALO COc1ccccc1N1CC[NH+]([C@@H]2CC(=O)N(C)C2=O)CC1 ZINC000100043139 395762114 /nfs/dbraw/zinc/76/21/14/395762114.db2.gz NGTHSYDHCFTZHM-CYBMUJFWSA-N 1 2 303.362 0.575 50 0 DCAALO O=C(Cn1cnnn1)NCc1ccc(N2CCCCCC2)[nH+]c1 ZINC000048938803 395825398 /nfs/dbraw/zinc/82/53/98/395825398.db2.gz VYYBCOINGXSQSK-UHFFFAOYSA-N 1 2 315.381 0.765 50 0 DCAALO CC(C)Cc1cc(C(=O)NCc2ccc[nH+]c2N)[nH]c(=O)n1 ZINC000220252841 395847652 /nfs/dbraw/zinc/84/76/52/395847652.db2.gz DCGGVJJBELAUOE-UHFFFAOYSA-N 1 2 301.350 0.876 50 0 DCAALO CC[C@@H](C(=O)N1CCN(Cc2[nH+]ccn2C)CC1)n1cccn1 ZINC000221165013 395849785 /nfs/dbraw/zinc/84/97/85/395849785.db2.gz UEKPSTQLOYGLFW-AWEZNQCLSA-N 1 2 316.409 0.912 50 0 DCAALO CC(C)[N@H+](CC(N)=O)CC(=O)NCCc1c(F)cccc1F ZINC000051966670 395857435 /nfs/dbraw/zinc/85/74/35/395857435.db2.gz DLDBAORHMXGMFG-UHFFFAOYSA-N 1 2 313.348 0.819 50 0 DCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)NCCc1c(F)cccc1F ZINC000051966670 395857439 /nfs/dbraw/zinc/85/74/39/395857439.db2.gz DLDBAORHMXGMFG-UHFFFAOYSA-N 1 2 313.348 0.819 50 0 DCAALO O=C(CCNC(=O)c1ccccc1F)NCC[NH+]1CCOCC1 ZINC000055282324 395915696 /nfs/dbraw/zinc/91/56/96/395915696.db2.gz GJPLJOQFBREQDN-UHFFFAOYSA-N 1 2 323.368 0.394 50 0 DCAALO CC(=O)NCC1CC[NH+](Cc2nc3c(cnn3C)c(=O)[nH]2)CC1 ZINC000052828160 395870242 /nfs/dbraw/zinc/87/02/42/395870242.db2.gz JAQIXXAUBLEVJG-UHFFFAOYSA-N 1 2 318.381 0.417 50 0 DCAALO COc1ccc(C2=CCN(C(=O)C[N@H+](C)CC(N)=O)CC2)cc1 ZINC000052831813 395871485 /nfs/dbraw/zinc/87/14/85/395871485.db2.gz RCWPYUACQBQODP-UHFFFAOYSA-N 1 2 317.389 0.728 50 0 DCAALO COc1ccc(C2=CCN(C(=O)C[N@@H+](C)CC(N)=O)CC2)cc1 ZINC000052831813 395871488 /nfs/dbraw/zinc/87/14/88/395871488.db2.gz RCWPYUACQBQODP-UHFFFAOYSA-N 1 2 317.389 0.728 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)cc1 ZINC000229498686 395874725 /nfs/dbraw/zinc/87/47/25/395874725.db2.gz UNETVDKQPLZTRC-CABCVRRESA-N 1 2 306.341 0.852 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)cc1 ZINC000229498686 395874727 /nfs/dbraw/zinc/87/47/27/395874727.db2.gz UNETVDKQPLZTRC-CABCVRRESA-N 1 2 306.341 0.852 50 0 DCAALO CCNc1cc[nH+]c(N2CCN(Cc3ncnn3CC)CC2)n1 ZINC000065385565 395993061 /nfs/dbraw/zinc/99/30/61/395993061.db2.gz QERZABJLOMRGRF-UHFFFAOYSA-N 1 2 316.413 0.842 50 0 DCAALO CC[C@@H](C(=O)N1CCC2(CC1)C(=O)NCC[N@H+]2C)n1cccn1 ZINC000067674998 396031244 /nfs/dbraw/zinc/03/12/44/396031244.db2.gz XXQWQGQGHVPDLU-ZDUSSCGKSA-N 1 2 319.409 0.257 50 0 DCAALO CC[C@@H](C(=O)N1CCC2(CC1)C(=O)NCC[N@@H+]2C)n1cccn1 ZINC000067674998 396031247 /nfs/dbraw/zinc/03/12/47/396031247.db2.gz XXQWQGQGHVPDLU-ZDUSSCGKSA-N 1 2 319.409 0.257 50 0 DCAALO O=C(Cn1cnnn1)N1CCCn2cc[nH+]c2[C@@H]1c1ccccc1 ZINC000257174700 396034384 /nfs/dbraw/zinc/03/43/84/396034384.db2.gz JSOSPGNYCGHAPA-HNNXBMFYSA-N 1 2 323.360 0.892 50 0 DCAALO CCOCC(=O)N1CCC([N@@H+]2CC(F)(F)C[C@H]2CO)CC1 ZINC000257196541 396036021 /nfs/dbraw/zinc/03/60/21/396036021.db2.gz YJVWSHAMNCIGPI-LBPRGKRZSA-N 1 2 306.353 0.716 50 0 DCAALO CCOCC(=O)N1CCC([N@H+]2CC(F)(F)C[C@H]2CO)CC1 ZINC000257196541 396036022 /nfs/dbraw/zinc/03/60/22/396036022.db2.gz YJVWSHAMNCIGPI-LBPRGKRZSA-N 1 2 306.353 0.716 50 0 DCAALO CCn1c[nH+]cc1CNC(=O)c1cc(CN2CCOCC2)on1 ZINC000067946331 396039469 /nfs/dbraw/zinc/03/94/69/396039469.db2.gz AQDCPISNZHQWHJ-UHFFFAOYSA-N 1 2 319.365 0.653 50 0 DCAALO C[C@@H](Cc1cnccn1)[NH2+]CC(=O)Nc1nc2ccccc2[nH]1 ZINC000067966605 396040774 /nfs/dbraw/zinc/04/07/74/396040774.db2.gz VDNYREIXEOVMJC-NSHDSACASA-N 1 2 310.361 0.934 50 0 DCAALO C[C@@H](Cc1cnccn1)[NH2+]CC(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000067966605 396040775 /nfs/dbraw/zinc/04/07/75/396040775.db2.gz VDNYREIXEOVMJC-NSHDSACASA-N 1 2 310.361 0.934 50 0 DCAALO O[C@@H](COc1ccccc1)C[N@@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000069810407 396091142 /nfs/dbraw/zinc/09/11/42/396091142.db2.gz FFPHVRICEYFSCC-ZBFHGGJFSA-N 1 2 318.377 0.419 50 0 DCAALO O[C@@H](COc1ccccc1)C[N@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000069810407 396091144 /nfs/dbraw/zinc/09/11/44/396091144.db2.gz FFPHVRICEYFSCC-ZBFHGGJFSA-N 1 2 318.377 0.419 50 0 DCAALO O=C(NCc1cccnc1)N1CC[NH+](C[C@@H]2COCCO2)CC1 ZINC000069971738 396097392 /nfs/dbraw/zinc/09/73/92/396097392.db2.gz LRJMTKUKLAQXGQ-OAHLLOKOSA-N 1 2 320.393 0.324 50 0 DCAALO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1Cc1nnnn1C1CC1 ZINC000071880453 396122595 /nfs/dbraw/zinc/12/25/95/396122595.db2.gz KADXUSLSNZCQPB-ZIAGYGMSSA-N 1 2 304.398 0.983 50 0 DCAALO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@H+]1Cc1nnnn1C1CC1 ZINC000071880453 396122598 /nfs/dbraw/zinc/12/25/98/396122598.db2.gz KADXUSLSNZCQPB-ZIAGYGMSSA-N 1 2 304.398 0.983 50 0 DCAALO C[C@@H]1CN(Cc2nnnn2C2CC2)CCN1Cc1[nH+]ccn1C ZINC000069444232 396078846 /nfs/dbraw/zinc/07/88/46/396078846.db2.gz ONSGNELVTQOVES-GFCCVEGCSA-N 1 2 316.413 0.448 50 0 DCAALO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CCCN(C(=O)CC2CCCC2)CC1 ZINC000069615897 396084456 /nfs/dbraw/zinc/08/44/56/396084456.db2.gz GYHSTQQDJORDOO-LBPRGKRZSA-N 1 2 324.425 0.684 50 0 DCAALO C[C@@H](C(=O)NC(N)=O)[N@H+]1CCCN(C(=O)CC2CCCC2)CC1 ZINC000069615897 396084458 /nfs/dbraw/zinc/08/44/58/396084458.db2.gz GYHSTQQDJORDOO-LBPRGKRZSA-N 1 2 324.425 0.684 50 0 DCAALO COc1ccccc1CNC(=O)C[N@@H+]1CCOC[C@@H](CO)C1 ZINC000077321456 396218569 /nfs/dbraw/zinc/21/85/69/396218569.db2.gz UZBWVEQNSZMFBX-CYBMUJFWSA-N 1 2 308.378 0.252 50 0 DCAALO COc1ccccc1CNC(=O)C[N@H+]1CCOC[C@@H](CO)C1 ZINC000077321456 396218573 /nfs/dbraw/zinc/21/85/73/396218573.db2.gz UZBWVEQNSZMFBX-CYBMUJFWSA-N 1 2 308.378 0.252 50 0 DCAALO CCn1ccnc1C[N@@H+]1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000083843616 396317105 /nfs/dbraw/zinc/31/71/05/396317105.db2.gz WYRPDWWNULZJNK-OAHLLOKOSA-N 1 2 305.382 0.808 50 0 DCAALO CCn1ccnc1C[N@H+]1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000083843616 396317107 /nfs/dbraw/zinc/31/71/07/396317107.db2.gz WYRPDWWNULZJNK-OAHLLOKOSA-N 1 2 305.382 0.808 50 0 DCAALO CCn1cc[nH+]c1CN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000083843616 396317111 /nfs/dbraw/zinc/31/71/11/396317111.db2.gz WYRPDWWNULZJNK-OAHLLOKOSA-N 1 2 305.382 0.808 50 0 DCAALO CC(C)n1cnc(S(=O)(=O)N2CC[NH+](CCCO)CC2)c1 ZINC000186234785 396345325 /nfs/dbraw/zinc/34/53/25/396345325.db2.gz MEMYQLCHVMFFAE-UHFFFAOYSA-N 1 2 316.427 0.153 50 0 DCAALO O=C(Cn1ccccc1=O)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000584889296 396633141 /nfs/dbraw/zinc/63/31/41/396633141.db2.gz QDVOYTGJBVBTBG-UHFFFAOYSA-N 1 2 300.362 0.984 50 0 DCAALO COCCOCC[NH+]1CCN(C(=O)[C@H](C)CSC)CC1 ZINC000593887382 397468826 /nfs/dbraw/zinc/46/88/26/397468826.db2.gz RXFQERYYHQMDRN-CYBMUJFWSA-N 1 2 304.456 0.793 50 0 DCAALO Cc1nnc(C(=O)N2CCC[N@@H+](Cc3cnn(C)c3)CC2)s1 ZINC000329800582 159119927 /nfs/dbraw/zinc/11/99/27/159119927.db2.gz YJIDBCPSSWUHOG-UHFFFAOYSA-N 1 2 320.422 0.928 50 0 DCAALO Cc1nnc(C(=O)N2CCC[N@H+](Cc3cnn(C)c3)CC2)s1 ZINC000329800582 159119930 /nfs/dbraw/zinc/11/99/30/159119930.db2.gz YJIDBCPSSWUHOG-UHFFFAOYSA-N 1 2 320.422 0.928 50 0 DCAALO Nc1ncc(Cl)cc1S(=O)(=O)N1CC[NH+](C2CC2)CC1 ZINC000152478322 287041751 /nfs/dbraw/zinc/04/17/51/287041751.db2.gz NTFAHZLRCZSANY-UHFFFAOYSA-N 1 2 316.814 0.786 50 0 DCAALO CNC(=O)c1ccc(CNC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000026182295 415164506 /nfs/dbraw/zinc/16/45/06/415164506.db2.gz CRDLGIXIMLUOHY-UHFFFAOYSA-N 1 2 320.393 0.178 50 0 DCAALO C[N@H+](CCn1nc2ccccn2c1=O)CC(=O)NC(C)(C)C ZINC000026907303 415168392 /nfs/dbraw/zinc/16/83/92/415168392.db2.gz XNCUZPMKWULPTL-UHFFFAOYSA-N 1 2 305.382 0.343 50 0 DCAALO C[N@@H+](CCn1nc2ccccn2c1=O)CC(=O)NC(C)(C)C ZINC000026907303 415168402 /nfs/dbraw/zinc/16/84/02/415168402.db2.gz XNCUZPMKWULPTL-UHFFFAOYSA-N 1 2 305.382 0.343 50 0 DCAALO Cc1cc(C)n2ncc(C(=O)N[C@@H](C)C[NH+]3CCOCC3)c2n1 ZINC000044943360 415234722 /nfs/dbraw/zinc/23/47/22/415234722.db2.gz IEPURQHGQHKRAN-LBPRGKRZSA-N 1 2 317.393 0.797 50 0 DCAALO CCN(CC)c1ccc(CNC(=O)[C@@H](C)S(C)(=O)=O)c[nH+]1 ZINC000044952577 415239798 /nfs/dbraw/zinc/23/97/98/415239798.db2.gz HLHINTFMGMKELN-LLVKDONJSA-N 1 2 313.423 0.977 50 0 DCAALO CN(CC(=O)N1CC[NH+](Cc2ccco2)CC1)c1cnccn1 ZINC000048112003 415282024 /nfs/dbraw/zinc/28/20/24/415282024.db2.gz ZYZNXTQRUIQARL-UHFFFAOYSA-N 1 2 315.377 0.850 50 0 DCAALO NC(=O)[C@H]1CCCC[N@@H+]1CC(=O)N1CCC(c2ccccc2)=N1 ZINC000044871306 415229329 /nfs/dbraw/zinc/22/93/29/415229329.db2.gz LOMBLRFGKPDYKQ-OAHLLOKOSA-N 1 2 314.389 0.963 50 0 DCAALO NC(=O)[C@H]1CCCC[N@H+]1CC(=O)N1CCC(c2ccccc2)=N1 ZINC000044871306 415229336 /nfs/dbraw/zinc/22/93/36/415229336.db2.gz LOMBLRFGKPDYKQ-OAHLLOKOSA-N 1 2 314.389 0.963 50 0 DCAALO O=C(C[C@@H]1C=CCC1)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000075141568 415437415 /nfs/dbraw/zinc/43/74/15/415437415.db2.gz FZKYQEIAQRWSLR-HUUCEWRRSA-N 1 2 321.421 0.392 50 0 DCAALO CS(=O)(=O)CCC(=O)NCc1[nH+]ccn1Cc1ccccc1 ZINC000075179511 415442370 /nfs/dbraw/zinc/44/23/70/415442370.db2.gz GPCILSNALCJSGR-UHFFFAOYSA-N 1 2 321.402 0.982 50 0 DCAALO COc1ccc(COCC(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000075572613 415444910 /nfs/dbraw/zinc/44/49/10/415444910.db2.gz MYPAMMSNVWMAON-UHFFFAOYSA-N 1 2 308.378 0.348 50 0 DCAALO CCn1ccnc1[C@H]1CCCC[N@@H+]1CCN1C(=O)CNC1=O ZINC000280939438 415551459 /nfs/dbraw/zinc/55/14/59/415551459.db2.gz HSGBSIDZJLHIJS-GFCCVEGCSA-N 1 2 305.382 0.982 50 0 DCAALO CCn1ccnc1[C@H]1CCCC[N@H+]1CCN1C(=O)CNC1=O ZINC000280939438 415551460 /nfs/dbraw/zinc/55/14/60/415551460.db2.gz HSGBSIDZJLHIJS-GFCCVEGCSA-N 1 2 305.382 0.982 50 0 DCAALO C[N@@H+]1CCO[C@H](CN(C(=O)[C@H]2CCOC2)c2nccs2)C1 ZINC000108086863 415675878 /nfs/dbraw/zinc/67/58/78/415675878.db2.gz LMTREDNPAVMVGJ-RYUDHWBXSA-N 1 2 311.407 0.843 50 0 DCAALO C[N@H+]1CCO[C@H](CN(C(=O)[C@H]2CCOC2)c2nccs2)C1 ZINC000108086863 415675886 /nfs/dbraw/zinc/67/58/86/415675886.db2.gz LMTREDNPAVMVGJ-RYUDHWBXSA-N 1 2 311.407 0.843 50 0 DCAALO CC(C)c1cc(NC(=O)NCCC[N@@H+]2CCNC(=O)C2)n(C)n1 ZINC000299764063 416065365 /nfs/dbraw/zinc/06/53/65/416065365.db2.gz RDLZMEHDOIYKTC-UHFFFAOYSA-N 1 2 322.413 0.487 50 0 DCAALO CC(C)c1cc(NC(=O)NCCC[N@H+]2CCNC(=O)C2)n(C)n1 ZINC000299764063 416065368 /nfs/dbraw/zinc/06/53/68/416065368.db2.gz RDLZMEHDOIYKTC-UHFFFAOYSA-N 1 2 322.413 0.487 50 0 DCAALO CC(C)Cn1nccc1NC(=O)NCCC[N@@H+]1CCNC(=O)C1 ZINC000299773562 416065437 /nfs/dbraw/zinc/06/54/37/416065437.db2.gz FYTRZYUKPRQBMD-UHFFFAOYSA-N 1 2 322.413 0.483 50 0 DCAALO CC(C)Cn1nccc1NC(=O)NCCC[N@H+]1CCNC(=O)C1 ZINC000299773562 416065442 /nfs/dbraw/zinc/06/54/42/416065442.db2.gz FYTRZYUKPRQBMD-UHFFFAOYSA-N 1 2 322.413 0.483 50 0 DCAALO Cn1ccc(NC(=O)C[N@H+]2CCC[C@]3(CN(C)C(=O)O3)C2)n1 ZINC000244602016 416330354 /nfs/dbraw/zinc/33/03/54/416330354.db2.gz DWDMYGKDVOSOGZ-AWEZNQCLSA-N 1 2 307.354 0.275 50 0 DCAALO Cn1ccc(NC(=O)C[N@@H+]2CCC[C@]3(CN(C)C(=O)O3)C2)n1 ZINC000244602016 416330355 /nfs/dbraw/zinc/33/03/55/416330355.db2.gz DWDMYGKDVOSOGZ-AWEZNQCLSA-N 1 2 307.354 0.275 50 0 DCAALO COc1nccc(C[N@@H+]2CCN(C)[C@@H](c3nc(C)no3)C2)n1 ZINC000585117626 416518558 /nfs/dbraw/zinc/51/85/58/416518558.db2.gz OFFZCNOTDMLPFW-GFCCVEGCSA-N 1 2 304.354 0.665 50 0 DCAALO COc1nccc(C[N@H+]2CCN(C)[C@@H](c3nc(C)no3)C2)n1 ZINC000585117626 416518561 /nfs/dbraw/zinc/51/85/61/416518561.db2.gz OFFZCNOTDMLPFW-GFCCVEGCSA-N 1 2 304.354 0.665 50 0 DCAALO Nc1nc(N2CCOCC2)nc2c1[C@H](c1[nH]cc[nH+]1)CC(=O)N2 ZINC000065461926 295368625 /nfs/dbraw/zinc/36/86/25/295368625.db2.gz KGTNPFDEIZBPNB-MRVPVSSYSA-N 1 2 315.337 0.093 50 0 DCAALO Cc1cc2nc(CSc3nnc(CC[NH3+])n3C)cc(=O)n2[nH]1 ZINC000534583391 334289924 /nfs/dbraw/zinc/28/99/24/334289924.db2.gz PIWSRDQGUJOQLC-UHFFFAOYSA-N 1 2 319.394 0.253 50 0 DCAALO CO[C@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1cc(C)sc1C ZINC000534635483 334309040 /nfs/dbraw/zinc/30/90/40/334309040.db2.gz NOQOSXVVADFNHK-QWRGUYRKSA-N 1 2 304.437 0.972 50 0 DCAALO CO[C@H]1C[N@@H+](C)C[C@@H]1NS(=O)(=O)c1cc(C)sc1C ZINC000534635483 334309041 /nfs/dbraw/zinc/30/90/41/334309041.db2.gz NOQOSXVVADFNHK-QWRGUYRKSA-N 1 2 304.437 0.972 50 0 DCAALO NC(=O)c1nc(C[NH2+]C2CCN(c3ccccc3)CC2)no1 ZINC000534640134 334311019 /nfs/dbraw/zinc/31/10/19/334311019.db2.gz FLKMNBZPXVMRCU-UHFFFAOYSA-N 1 2 301.350 0.927 50 0 DCAALO Cc1nc(N2CCN(C(=O)NCc3ccnn3C)CC2)cc[nH+]1 ZINC000097376487 337382705 /nfs/dbraw/zinc/38/27/05/337382705.db2.gz VGDQWIGLMSCMJB-UHFFFAOYSA-N 1 2 315.381 0.550 50 0 DCAALO C[C@H](NC(=O)C[N@@H+]1CCOc2ccccc2C1)c1nc(=O)[nH][nH]1 ZINC000216041838 545938646 /nfs/dbraw/zinc/93/86/46/545938646.db2.gz OSKXUMHVVBEQRK-JTQLQIEISA-N 1 2 317.349 0.170 50 0 DCAALO C[C@H](NC(=O)C[N@H+]1CCOc2ccccc2C1)c1nc(=O)[nH][nH]1 ZINC000216041838 545938649 /nfs/dbraw/zinc/93/86/49/545938649.db2.gz OSKXUMHVVBEQRK-JTQLQIEISA-N 1 2 317.349 0.170 50 0 DCAALO Cc1csc(S(=O)(=O)N2CC[N@@H+](C)[C@@H](CCO)C2)c1 ZINC000670439510 547090959 /nfs/dbraw/zinc/09/09/59/547090959.db2.gz FHEIWVDDNQRPQU-NSHDSACASA-N 1 2 304.437 0.744 50 0 DCAALO Cc1csc(S(=O)(=O)N2CC[N@H+](C)[C@@H](CCO)C2)c1 ZINC000670439510 547090961 /nfs/dbraw/zinc/09/09/61/547090961.db2.gz FHEIWVDDNQRPQU-NSHDSACASA-N 1 2 304.437 0.744 50 0 DCAALO Cc1[nH+]c2cc(CNC(=O)[C@H]3CCS(=O)(=O)C3)ccc2n1C ZINC000670455618 547097484 /nfs/dbraw/zinc/09/74/84/547097484.db2.gz UVKXETUWLUUBQD-LBPRGKRZSA-N 1 2 321.402 0.933 50 0 DCAALO CN1C[C@]2(CC[N@H+](Cc3nc4ccccc4[nH]3)C2)OCC1=O ZINC000670472355 547101164 /nfs/dbraw/zinc/10/11/64/547101164.db2.gz KMQPHBSZCPFCMG-INIZCTEOSA-N 1 2 300.362 0.996 50 0 DCAALO CN1C[C@]2(CC[N@@H+](Cc3nc4ccccc4[nH]3)C2)OCC1=O ZINC000670472355 547101168 /nfs/dbraw/zinc/10/11/68/547101168.db2.gz KMQPHBSZCPFCMG-INIZCTEOSA-N 1 2 300.362 0.996 50 0 DCAALO O=S(=O)(c1ccc(F)c(F)c1)N1CC[NH+](CCCO)CC1 ZINC000169900415 563901334 /nfs/dbraw/zinc/90/13/34/563901334.db2.gz DPPYYCSXJBSPCL-UHFFFAOYSA-N 1 2 320.361 0.654 50 0 DCAALO CC(=O)NC[C@H]1C[N@H+](Cc2cc3ccccc3[nH]c2=O)CCO1 ZINC000172187349 664617408 /nfs/dbraw/zinc/61/74/08/664617408.db2.gz ICOIUFORBWVVIQ-HNNXBMFYSA-N 1 2 315.373 0.865 50 0 DCAALO CC(=O)NC[C@H]1C[N@@H+](Cc2cc3ccccc3[nH]c2=O)CCO1 ZINC000172187349 664617410 /nfs/dbraw/zinc/61/74/10/664617410.db2.gz ICOIUFORBWVVIQ-HNNXBMFYSA-N 1 2 315.373 0.865 50 0 DCAALO O=C1[C@@H]2CCCN2C(=O)[C@H]2C[N@H+](Cc3cccs3)CCN12 ZINC000014746049 685048690 /nfs/dbraw/zinc/04/86/90/685048690.db2.gz PXFRZCHPSXLDPN-QWHCGFSZSA-N 1 2 305.403 0.766 50 0 DCAALO O=C1[C@@H]2CCCN2C(=O)[C@H]2C[N@@H+](Cc3cccs3)CCN12 ZINC000014746049 685048698 /nfs/dbraw/zinc/04/86/98/685048698.db2.gz PXFRZCHPSXLDPN-QWHCGFSZSA-N 1 2 305.403 0.766 50 0 DCAALO O[C@H]1C[N@H+](Cc2nc3c(s2)CCCC3)C[C@@H]1N1CCOCC1 ZINC000020775650 685052536 /nfs/dbraw/zinc/05/25/36/685052536.db2.gz SOLAQDBCGSQZKG-KBPBESRZSA-N 1 2 323.462 0.899 50 0 DCAALO O[C@H]1C[N@@H+](Cc2nc3c(s2)CCCC3)C[C@@H]1N1CCOCC1 ZINC000020775650 685052544 /nfs/dbraw/zinc/05/25/44/685052544.db2.gz SOLAQDBCGSQZKG-KBPBESRZSA-N 1 2 323.462 0.899 50 0 DCAALO COc1cc(N2C[C@@H](Cc3ccccn3)[C@H](O)C2)nc(N)[nH+]1 ZINC001704324635 1179971948 /nfs/dbraw/zinc/97/19/48/1179971948.db2.gz BXJJSYPBWKJYAN-ZYHUDNBSSA-N 1 2 301.350 0.502 50 0 DCAALO C[C@@H](Cc1nc(CC(N)=O)nn1C(C)(C)C)[NH+]1CCOCC1 ZINC000821758529 758181356 /nfs/dbraw/zinc/18/13/56/758181356.db2.gz HEYKKYOTMDLUJF-NSHDSACASA-N 1 2 309.414 0.324 50 0 DCAALO O=C(NCCc1nnc[nH]1)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000081763444 192322123 /nfs/dbraw/zinc/32/21/23/192322123.db2.gz PDAREHBOQONBRG-AWEZNQCLSA-N 1 2 315.377 0.364 50 0 DCAALO O=C(NCCc1nnc[nH]1)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000081763444 192322125 /nfs/dbraw/zinc/32/21/25/192322125.db2.gz PDAREHBOQONBRG-AWEZNQCLSA-N 1 2 315.377 0.364 50 0 DCAALO O=C(NCCc1nc[nH]n1)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000081763444 192322127 /nfs/dbraw/zinc/32/21/27/192322127.db2.gz PDAREHBOQONBRG-AWEZNQCLSA-N 1 2 315.377 0.364 50 0 DCAALO O=C(NCCc1nc[nH]n1)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000081763444 192322129 /nfs/dbraw/zinc/32/21/29/192322129.db2.gz PDAREHBOQONBRG-AWEZNQCLSA-N 1 2 315.377 0.364 50 0 DCAALO COc1c(C(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)c(C)nn1C ZINC000078895942 185124873 /nfs/dbraw/zinc/12/48/73/185124873.db2.gz TVQUWRQKKDQEEP-YPMHNXCESA-N 1 2 322.409 0.530 50 0 DCAALO Cc1nc(CN2CC[NH+](CC(=O)N3CCC(C)CC3)CC2)no1 ZINC000079311549 185164436 /nfs/dbraw/zinc/16/44/36/185164436.db2.gz DASWRUGEPQXCFL-UHFFFAOYSA-N 1 2 321.425 0.754 50 0 DCAALO Cn1cc[nH+]c1C[C@H]1CCCN(C(=O)N[C@H]2CC(=O)N(C)C2)C1 ZINC000095424944 185361537 /nfs/dbraw/zinc/36/15/37/185361537.db2.gz LXMKEDLGRWSKNS-OLZOCXBDSA-N 1 2 319.409 0.615 50 0 DCAALO O=C(NCc1scnc1-c1ccccc1)[C@@H]1C[NH2+]CC(=O)N1 ZINC000071752418 191024243 /nfs/dbraw/zinc/02/42/43/191024243.db2.gz DOIKJOCRASKVDM-NSHDSACASA-N 1 2 316.386 0.514 50 0 DCAALO COc1ccc(CCC(=O)N2CCC[N@H+](CC(N)=O)CC2)cc1 ZINC000071829402 191031152 /nfs/dbraw/zinc/03/11/52/191031152.db2.gz MCIXDGJUKXKMKG-UHFFFAOYSA-N 1 2 319.405 0.647 50 0 DCAALO COc1ccc(CCC(=O)N2CCC[N@@H+](CC(N)=O)CC2)cc1 ZINC000071829402 191031154 /nfs/dbraw/zinc/03/11/54/191031154.db2.gz MCIXDGJUKXKMKG-UHFFFAOYSA-N 1 2 319.405 0.647 50 0 DCAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCC[C@](O)(CO)C1 ZINC000072134764 191046142 /nfs/dbraw/zinc/04/61/42/191046142.db2.gz DCVJEPNVOZLERC-MRXNPFEDSA-N 1 2 308.378 0.677 50 0 DCAALO COc1nc(C)cc(C)c1CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1C ZINC000072148706 191054626 /nfs/dbraw/zinc/05/46/26/191054626.db2.gz XOIWFHGWRSWZPW-CYBMUJFWSA-N 1 2 320.393 0.144 50 0 DCAALO COc1nc(C)cc(C)c1CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1C ZINC000072148706 191054628 /nfs/dbraw/zinc/05/46/28/191054628.db2.gz XOIWFHGWRSWZPW-CYBMUJFWSA-N 1 2 320.393 0.144 50 0 DCAALO CS(=O)(=O)c1ccc(C[N@@H+]2CCC[C@@](O)(CO)CC2)cc1 ZINC000072148195 191054852 /nfs/dbraw/zinc/05/48/52/191054852.db2.gz XJTJVKRXLQBJKY-HNNXBMFYSA-N 1 2 313.419 0.799 50 0 DCAALO CS(=O)(=O)c1ccc(C[N@H+]2CCC[C@@](O)(CO)CC2)cc1 ZINC000072148195 191054855 /nfs/dbraw/zinc/05/48/55/191054855.db2.gz XJTJVKRXLQBJKY-HNNXBMFYSA-N 1 2 313.419 0.799 50 0 DCAALO Cc1cc(NC(=O)[C@@H](C)[N@@H+]2CCc3nn(C)c(=O)cc3C2)on1 ZINC000072302323 191114946 /nfs/dbraw/zinc/11/49/46/191114946.db2.gz ZHRQLSSDFFPMPF-SNVBAGLBSA-N 1 2 317.349 0.462 50 0 DCAALO Cc1cc(NC(=O)[C@@H](C)[N@H+]2CCc3nn(C)c(=O)cc3C2)on1 ZINC000072302323 191114949 /nfs/dbraw/zinc/11/49/49/191114949.db2.gz ZHRQLSSDFFPMPF-SNVBAGLBSA-N 1 2 317.349 0.462 50 0 DCAALO Cc1nc(C[NH+]2CCC3(CCC(=O)N(CCCO)C3)CC2)no1 ZINC000091663067 193087305 /nfs/dbraw/zinc/08/73/05/193087305.db2.gz QACUILZNQOPJRR-UHFFFAOYSA-N 1 2 322.409 0.965 50 0 DCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)CN1C(=O)NC(C)(C)C1=O ZINC000222457292 201611247 /nfs/dbraw/zinc/61/12/47/201611247.db2.gz FFCIIGKTSJPKQB-JTQLQIEISA-N 1 2 307.354 0.108 50 0 DCAALO C[C@H](C(=O)N1CCOCC1)N1CC[NH+](Cc2cccn2C)CC1 ZINC000093057641 193199228 /nfs/dbraw/zinc/19/92/28/193199228.db2.gz CGLMFGVWBGHPBB-OAHLLOKOSA-N 1 2 320.437 0.390 50 0 DCAALO C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(Cc2cccn2C)CC1 ZINC000093057641 193199230 /nfs/dbraw/zinc/19/92/30/193199230.db2.gz CGLMFGVWBGHPBB-OAHLLOKOSA-N 1 2 320.437 0.390 50 0 DCAALO O=C(NC(=S)NCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000019883871 182160674 /nfs/dbraw/zinc/16/06/74/182160674.db2.gz HXZRQXZJJKDDHC-UHFFFAOYSA-N 1 2 311.382 0.762 50 0 DCAALO CC[C@H](C)[C@H](NC(=O)NCC[NH+]1CCOCC1)C(=O)OC ZINC000020440729 182218139 /nfs/dbraw/zinc/21/81/39/182218139.db2.gz NHINASDRTMXAOA-RYUDHWBXSA-N 1 2 301.387 0.206 50 0 DCAALO Cc1c(C(=O)NCC[NH+]2CCOCC2)cnn1-c1ccccn1 ZINC000040506032 183085651 /nfs/dbraw/zinc/08/56/51/183085651.db2.gz PYGJXHNHNGZGCQ-UHFFFAOYSA-N 1 2 315.377 0.638 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)NCc1ccc2c(c1)OCO2 ZINC000041450721 183192137 /nfs/dbraw/zinc/19/21/37/183192137.db2.gz LPSSXJAECASEIJ-UHFFFAOYSA-N 1 2 307.350 0.547 50 0 DCAALO COCCOc1ccccc1C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000058314700 184104197 /nfs/dbraw/zinc/10/41/97/184104197.db2.gz NVTCLYSRVNDJDC-CYBMUJFWSA-N 1 2 308.378 0.772 50 0 DCAALO COCCOc1ccccc1C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000058314700 184104199 /nfs/dbraw/zinc/10/41/99/184104199.db2.gz NVTCLYSRVNDJDC-CYBMUJFWSA-N 1 2 308.378 0.772 50 0 DCAALO c1ncc(NC[C@@]2([NH+]3CCOCC3)CCSC2)n2nnnc12 ZINC000058424054 184116204 /nfs/dbraw/zinc/11/62/04/184116204.db2.gz PUZNYBHLZAEGNH-ZDUSSCGKSA-N 1 2 321.410 0.139 50 0 DCAALO O=C(N[C@H]1CCc2[nH+]ccn2C1)c1cccc(-n2cnnn2)c1 ZINC000065463272 184349618 /nfs/dbraw/zinc/34/96/18/184349618.db2.gz LJIGJZPKESCZAM-LBPRGKRZSA-N 1 2 309.333 0.604 50 0 DCAALO CC(C)CN1C[C@@H](C(=O)N[C@H]2CCc3[nH+]ccn3C2)CC1=O ZINC000065463254 184349631 /nfs/dbraw/zinc/34/96/31/184349631.db2.gz WNRFVCLZDNZXLQ-STQMWFEESA-N 1 2 304.394 0.819 50 0 DCAALO O=C1CNC(=O)N1CCC[N@@H+]1CCO[C@@H](c2nccs2)C1 ZINC000065594025 184370993 /nfs/dbraw/zinc/37/09/93/184370993.db2.gz YIMMARWULLWEIB-SNVBAGLBSA-N 1 2 310.379 0.458 50 0 DCAALO O=C1CNC(=O)N1CCC[N@H+]1CCO[C@@H](c2nccs2)C1 ZINC000065594025 184370994 /nfs/dbraw/zinc/37/09/94/184370994.db2.gz YIMMARWULLWEIB-SNVBAGLBSA-N 1 2 310.379 0.458 50 0 DCAALO CCC[NH+]1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000014252872 395689451 /nfs/dbraw/zinc/68/94/51/395689451.db2.gz GDNMHWGEJWDMDR-UHFFFAOYSA-N 1 2 310.379 0.939 50 0 DCAALO CCN1C(=O)C[C@H]([NH+]2CCN(c3cccc(OC)c3)CC2)C1=O ZINC000018181742 395690923 /nfs/dbraw/zinc/69/09/23/395690923.db2.gz YKACTZMSSLXTAJ-HNNXBMFYSA-N 1 2 317.389 0.965 50 0 DCAALO O=C(c1cccnc1N1CCCCC1)N1CC[NH+](CCO)CC1 ZINC000020032146 395691184 /nfs/dbraw/zinc/69/11/84/395691184.db2.gz WPXQZHJOGPRONY-UHFFFAOYSA-N 1 2 318.421 0.822 50 0 DCAALO C[C@H]1C[C@H]1C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462337 395692451 /nfs/dbraw/zinc/69/24/51/395692451.db2.gz XKDJWXHCVZJHOG-WDEREUQCSA-N 1 2 300.366 0.668 50 0 DCAALO CS(=O)(=O)NCCNC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030650513 395703420 /nfs/dbraw/zinc/70/34/20/395703420.db2.gz QUTAJSDRXVBROC-UHFFFAOYSA-N 1 2 308.363 0.151 50 0 DCAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C(N)=O)c2)CC1 ZINC000035416840 395720944 /nfs/dbraw/zinc/72/09/44/395720944.db2.gz SQGFASWHDGHHND-UHFFFAOYSA-N 1 2 311.407 0.420 50 0 DCAALO COc1cccc(COCC(=O)NCC[NH+]2CCOCC2)c1 ZINC000036391871 395723370 /nfs/dbraw/zinc/72/33/70/395723370.db2.gz ZZADSKRCLNMGFK-UHFFFAOYSA-N 1 2 308.378 0.660 50 0 DCAALO COc1ccc(C[NH+]2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000027961890 395695525 /nfs/dbraw/zinc/69/55/25/395695525.db2.gz BLIGWTVQCDVASK-UHFFFAOYSA-N 1 2 313.423 0.619 50 0 DCAALO CN1C[C@@H](C(=O)N2CC[NH+](Cc3ccccc3F)CC2)CC1=O ZINC000028427630 395696038 /nfs/dbraw/zinc/69/60/38/395696038.db2.gz CEEMOTOOIXPUNA-AWEZNQCLSA-N 1 2 319.380 0.948 50 0 DCAALO Cc1noc([C@@H](C)[N@@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000084281603 395697199 /nfs/dbraw/zinc/69/71/99/395697199.db2.gz MEPKGGHBKYYOGE-YMTOWFKASA-N 1 2 307.354 0.844 50 0 DCAALO Cc1noc([C@@H](C)[N@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000084281603 395697202 /nfs/dbraw/zinc/69/72/02/395697202.db2.gz MEPKGGHBKYYOGE-YMTOWFKASA-N 1 2 307.354 0.844 50 0 DCAALO C[N@@H+]1CCO[C@@H](CN(C(=O)[C@@H]2CCCO2)c2nccs2)C1 ZINC000095402114 395740649 /nfs/dbraw/zinc/74/06/49/395740649.db2.gz VVJPWRNMYJPYQS-NEPJUHHUSA-N 1 2 311.407 0.986 50 0 DCAALO C[N@H+]1CCO[C@@H](CN(C(=O)[C@@H]2CCCO2)c2nccs2)C1 ZINC000095402114 395740652 /nfs/dbraw/zinc/74/06/52/395740652.db2.gz VVJPWRNMYJPYQS-NEPJUHHUSA-N 1 2 311.407 0.986 50 0 DCAALO O=C(C[NH+]1CC(c2nc(-c3ccco3)no2)C1)N1CCOCC1 ZINC000096096373 395744465 /nfs/dbraw/zinc/74/44/65/395744465.db2.gz JEWNMJJPJLCPBA-UHFFFAOYSA-N 1 2 318.333 0.588 50 0 DCAALO CC[C@@]1(C)NC(=O)N(CC(=O)N[C@H]2CCc3[nH+]ccn3C2)C1=O ZINC000097198259 395755584 /nfs/dbraw/zinc/75/55/84/395755584.db2.gz HNDPZBCLRNXFEV-ZUZCIYMTSA-N 1 2 319.365 0.035 50 0 DCAALO CN(C)c1ccc(CNc2[nH+]cnc3c2cnn3CCO)cn1 ZINC000097200366 395755651 /nfs/dbraw/zinc/75/56/51/395755651.db2.gz DADGFEXEKAVMIN-UHFFFAOYSA-N 1 2 313.365 0.892 50 0 DCAALO Cc1c[nH]c(CN2CCN(C(=O)CC3CCC3)C[C@@H](O)C2)[nH+]1 ZINC000097572258 395759068 /nfs/dbraw/zinc/75/90/68/395759068.db2.gz AFCROVBLRJWERG-AWEZNQCLSA-N 1 2 306.410 0.913 50 0 DCAALO CN1C[C@H](C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1=O ZINC000046164575 395771591 /nfs/dbraw/zinc/77/15/91/395771591.db2.gz WLUGMCFVFPGZNV-GFCCVEGCSA-N 1 2 307.419 0.871 50 0 DCAALO O=C(CN1C(=O)CCC1=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000049027094 395827149 /nfs/dbraw/zinc/82/71/49/395827149.db2.gz VNBBWEBPQDIKOE-UHFFFAOYSA-N 1 2 321.402 0.541 50 0 DCAALO CNC(=O)C1C[NH+]([C@@H](C)C(=O)Nc2cc(OC)ccc2OC)C1 ZINC000225387647 395859462 /nfs/dbraw/zinc/85/94/62/395859462.db2.gz FPYNUCBHOLVEOJ-JTQLQIEISA-N 1 2 321.377 0.709 50 0 DCAALO C[N@H+](CCCOc1ccc(S(C)(=O)=O)cc1)CC(N)=O ZINC000049154748 395828399 /nfs/dbraw/zinc/82/83/99/395828399.db2.gz SNHWFJJVPMOJTF-UHFFFAOYSA-N 1 2 300.380 0.276 50 0 DCAALO C[N@@H+](CCCOc1ccc(S(C)(=O)=O)cc1)CC(N)=O ZINC000049154748 395828402 /nfs/dbraw/zinc/82/84/02/395828402.db2.gz SNHWFJJVPMOJTF-UHFFFAOYSA-N 1 2 300.380 0.276 50 0 DCAALO CNC(=O)[C@@H]1C[N@H+](Cc2cc(OC)c(O)c(OC)c2)CCO1 ZINC000225423022 395859864 /nfs/dbraw/zinc/85/98/64/395859864.db2.gz OHQNNFPZJARGFQ-ZDUSSCGKSA-N 1 2 310.350 0.356 50 0 DCAALO CNC(=O)[C@@H]1C[N@@H+](Cc2cc(OC)c(O)c(OC)c2)CCO1 ZINC000225423022 395859867 /nfs/dbraw/zinc/85/98/67/395859867.db2.gz OHQNNFPZJARGFQ-ZDUSSCGKSA-N 1 2 310.350 0.356 50 0 DCAALO CCn1ccnc1CN1CC[N@@H+]([C@H]2CCN(C)C2=O)C[C@H]1C ZINC000241465968 395923758 /nfs/dbraw/zinc/92/37/58/395923758.db2.gz NTOAFTNPEHEJRW-KGLIPLIRSA-N 1 2 305.426 0.640 50 0 DCAALO CCn1ccnc1CN1CC[N@H+]([C@H]2CCN(C)C2=O)C[C@H]1C ZINC000241465968 395923761 /nfs/dbraw/zinc/92/37/61/395923761.db2.gz NTOAFTNPEHEJRW-KGLIPLIRSA-N 1 2 305.426 0.640 50 0 DCAALO CC(C)S(=O)(=O)NC[C@@H]1CCC[N@@H+]([C@@H]2C[C@@H](C)OC2=O)C1 ZINC000229737744 395875633 /nfs/dbraw/zinc/87/56/33/395875633.db2.gz VFNOCBMKPASBTH-FRRDWIJNSA-N 1 2 318.439 0.730 50 0 DCAALO CC(C)S(=O)(=O)NC[C@@H]1CCC[N@H+]([C@@H]2C[C@@H](C)OC2=O)C1 ZINC000229737744 395875636 /nfs/dbraw/zinc/87/56/36/395875636.db2.gz VFNOCBMKPASBTH-FRRDWIJNSA-N 1 2 318.439 0.730 50 0 DCAALO Cc1nnc([C@@H]2CCC[N@@H+]2CCn2c(=O)cc(C)[nH]c2=O)[nH]1 ZINC000253537412 396030658 /nfs/dbraw/zinc/03/06/58/396030658.db2.gz WQIXEODHLZUITH-NSHDSACASA-N 1 2 304.354 0.521 50 0 DCAALO Cc1nnc([C@@H]2CCC[N@H+]2CCn2c(=O)cc(C)[nH]c2=O)[nH]1 ZINC000253537412 396030661 /nfs/dbraw/zinc/03/06/61/396030661.db2.gz WQIXEODHLZUITH-NSHDSACASA-N 1 2 304.354 0.521 50 0 DCAALO CCOC(=O)CN1CCN(c2cc(N(C)CC)[nH+]cn2)CC1 ZINC000067692141 396030931 /nfs/dbraw/zinc/03/09/31/396030931.db2.gz PXEUAPBXCCWMQS-UHFFFAOYSA-N 1 2 307.398 0.618 50 0 DCAALO Cc1ccc(C)c(CC(=O)N[C@H]2CCC[N@H+](CC(N)=O)C2)c1 ZINC000069739361 396088523 /nfs/dbraw/zinc/08/85/23/396088523.db2.gz KTRRBJXTEBTSKT-HNNXBMFYSA-N 1 2 303.406 0.912 50 0 DCAALO Cc1ccc(C)c(CC(=O)N[C@H]2CCC[N@@H+](CC(N)=O)C2)c1 ZINC000069739361 396088526 /nfs/dbraw/zinc/08/85/26/396088526.db2.gz KTRRBJXTEBTSKT-HNNXBMFYSA-N 1 2 303.406 0.912 50 0 DCAALO CCCCC(=O)N1CC[NH+]([C@@H]2CCN(CCOC)C2=O)CC1 ZINC000169750520 396090791 /nfs/dbraw/zinc/09/07/91/396090791.db2.gz GKRUWGGNQFDUPW-CQSZACIVSA-N 1 2 311.426 0.568 50 0 DCAALO C[C@H](C(=O)N1CCCC[C@@H]1Cn1cccn1)[NH+]1CCOCC1 ZINC000071865414 396119385 /nfs/dbraw/zinc/11/93/85/396119385.db2.gz YIWPISJRTFORBK-HUUCEWRRSA-N 1 2 306.410 0.985 50 0 DCAALO COc1c([C@@H]2CCC[N@@H+]2CC(=O)N2CCNC2=O)c(C)nn1C ZINC000075605311 396182586 /nfs/dbraw/zinc/18/25/86/396182586.db2.gz DYIHZTHHXHZIIS-NSHDSACASA-N 1 2 321.381 0.426 50 0 DCAALO COc1c([C@@H]2CCC[N@H+]2CC(=O)N2CCNC2=O)c(C)nn1C ZINC000075605311 396182589 /nfs/dbraw/zinc/18/25/89/396182589.db2.gz DYIHZTHHXHZIIS-NSHDSACASA-N 1 2 321.381 0.426 50 0 DCAALO COc1ccc(C(=O)N2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)nn1 ZINC000076053639 396194907 /nfs/dbraw/zinc/19/49/07/396194907.db2.gz JPUUUNVJHZYOKN-WCQYABFASA-N 1 2 306.366 0.278 50 0 DCAALO CCc1nnc(C[N@@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)o1 ZINC000076059569 396196163 /nfs/dbraw/zinc/19/61/63/396196163.db2.gz LXJVTXCDOLQJQL-VIFPVBQESA-N 1 2 304.354 0.834 50 0 DCAALO CCc1nnc(C[N@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)o1 ZINC000076059569 396196167 /nfs/dbraw/zinc/19/61/67/396196167.db2.gz LXJVTXCDOLQJQL-VIFPVBQESA-N 1 2 304.354 0.834 50 0 DCAALO COCCN(Cc1ccccn1)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000264325578 396271007 /nfs/dbraw/zinc/27/10/07/396271007.db2.gz VIMFCAJCGJSPLC-OAHLLOKOSA-N 1 2 322.409 0.570 50 0 DCAALO COCCN(Cc1ccccn1)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000264325578 396271012 /nfs/dbraw/zinc/27/10/12/396271012.db2.gz VIMFCAJCGJSPLC-OAHLLOKOSA-N 1 2 322.409 0.570 50 0 DCAALO CCc1nc(C[N@@H+]2CCC[C@H]([C@]3(C)NC(=O)N(C)C3=O)C2)no1 ZINC000299754251 396714363 /nfs/dbraw/zinc/71/43/63/396714363.db2.gz QRTYIDNOGKTQPB-BONVTDFDSA-N 1 2 321.381 0.784 50 0 DCAALO CCc1nc(C[N@H+]2CCC[C@H]([C@]3(C)NC(=O)N(C)C3=O)C2)no1 ZINC000299754251 396714366 /nfs/dbraw/zinc/71/43/66/396714366.db2.gz QRTYIDNOGKTQPB-BONVTDFDSA-N 1 2 321.381 0.784 50 0 DCAALO CCO[C@@H](C)C(=O)N1CCC[N@H+](CC(=O)N(CC)CC)CC1 ZINC000058953001 286189542 /nfs/dbraw/zinc/18/95/42/286189542.db2.gz AWEIRIWIVMJWDF-AWEZNQCLSA-N 1 2 313.442 0.814 50 0 DCAALO CCO[C@@H](C)C(=O)N1CCC[N@@H+](CC(=O)N(CC)CC)CC1 ZINC000058953001 286189545 /nfs/dbraw/zinc/18/95/45/286189545.db2.gz AWEIRIWIVMJWDF-AWEZNQCLSA-N 1 2 313.442 0.814 50 0 DCAALO C[C@@H](O)[C@H]1CCCCN1S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000408243126 160067495 /nfs/dbraw/zinc/06/74/95/160067495.db2.gz CLGKSMKJDPLGPZ-ZIAGYGMSSA-N 1 2 320.455 0.274 50 0 DCAALO C[C@@H](O)[C@@H]1CCCCN1S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000408243124 160067874 /nfs/dbraw/zinc/06/78/74/160067874.db2.gz CLGKSMKJDPLGPZ-KGLIPLIRSA-N 1 2 320.455 0.274 50 0 DCAALO Cc1cc(C)n(C[C@@H](C)CNC(=O)NCC[NH+]2CCOCC2)n1 ZINC000044946690 415234878 /nfs/dbraw/zinc/23/48/78/415234878.db2.gz UYXRPSZRVPHSFV-ZDUSSCGKSA-N 1 2 323.441 0.767 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)NCc2ccccc2F)CC1 ZINC000047672058 415278619 /nfs/dbraw/zinc/27/86/19/415278619.db2.gz DYRBNWHHYHNSOX-UHFFFAOYSA-N 1 2 308.357 0.528 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)NCc2ccccc2F)CC1 ZINC000047672058 415278629 /nfs/dbraw/zinc/27/86/29/415278629.db2.gz DYRBNWHHYHNSOX-UHFFFAOYSA-N 1 2 308.357 0.528 50 0 DCAALO Cc1nn(C)c2ncc(C(=O)N[C@@H](C)C[NH+]3CCOCC3)cc12 ZINC000044534805 415220706 /nfs/dbraw/zinc/22/07/06/415220706.db2.gz QZLLJCGIYHXDSB-NSHDSACASA-N 1 2 317.393 0.727 50 0 DCAALO CS(=O)(=O)NCCC[NH+]1CCN(c2nccs2)CC1 ZINC000049000389 415302138 /nfs/dbraw/zinc/30/21/38/415302138.db2.gz VUTWYBDFKKGSRL-UHFFFAOYSA-N 1 2 304.441 0.204 50 0 DCAALO CC(C)c1cc(C(=O)N2CC[NH+](CCn3cncn3)CC2)no1 ZINC000067741811 415382922 /nfs/dbraw/zinc/38/29/22/415382922.db2.gz GSPASPDJVGVNBX-UHFFFAOYSA-N 1 2 318.381 0.848 50 0 DCAALO O=C(C[C@H]1C=CCC1)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000075141573 415438800 /nfs/dbraw/zinc/43/88/00/415438800.db2.gz FZKYQEIAQRWSLR-LSDHHAIUSA-N 1 2 321.421 0.392 50 0 DCAALO CCc1nc([C@@H]2CCC[N@@H+]2CCCN2C(=O)CNC2=O)no1 ZINC000075573260 415447982 /nfs/dbraw/zinc/44/79/82/415447982.db2.gz DFZWCLVDPSYWDD-JTQLQIEISA-N 1 2 307.354 0.711 50 0 DCAALO CCc1nc([C@@H]2CCC[N@H+]2CCCN2C(=O)CNC2=O)no1 ZINC000075573260 415447993 /nfs/dbraw/zinc/44/79/93/415447993.db2.gz DFZWCLVDPSYWDD-JTQLQIEISA-N 1 2 307.354 0.711 50 0 DCAALO Cc1ccc(=O)n(CC(=O)N2CCc3c([nH+]cn3C3CC3)C2)n1 ZINC000095350234 415547885 /nfs/dbraw/zinc/54/78/85/415547885.db2.gz NVQVQHWROQBASJ-UHFFFAOYSA-N 1 2 313.361 0.668 50 0 DCAALO C[C@@H](C(=O)N1CCC[C@@H]1Cn1cccn1)[NH+]1CCN(C)CC1 ZINC000095364972 415553064 /nfs/dbraw/zinc/55/30/64/415553064.db2.gz SVHMWPKVSMIIEJ-LSDHHAIUSA-N 1 2 305.426 0.510 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[N@@H+]([C@@H](C(N)=O)c2ccccc2)C1 ZINC000106860513 415651670 /nfs/dbraw/zinc/65/16/70/415651670.db2.gz ILDKEEVBDRSINW-QWHCGFSZSA-N 1 2 311.407 0.227 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[N@H+]([C@@H](C(N)=O)c2ccccc2)C1 ZINC000106860513 415651675 /nfs/dbraw/zinc/65/16/75/415651675.db2.gz ILDKEEVBDRSINW-QWHCGFSZSA-N 1 2 311.407 0.227 50 0 DCAALO CSc1ncccc1C(=O)NCCC[N@@H+]1CCNC(=O)C1 ZINC000299776585 416066952 /nfs/dbraw/zinc/06/69/52/416066952.db2.gz DHBZVWYSQMPHSJ-UHFFFAOYSA-N 1 2 308.407 0.355 50 0 DCAALO CSc1ncccc1C(=O)NCCC[N@H+]1CCNC(=O)C1 ZINC000299776585 416066955 /nfs/dbraw/zinc/06/69/55/416066955.db2.gz DHBZVWYSQMPHSJ-UHFFFAOYSA-N 1 2 308.407 0.355 50 0 DCAALO CCOCC(=O)N[C@@H]1CC[N@H+](Cc2csc(C)n2)C[C@H]1O ZINC000299783259 416067370 /nfs/dbraw/zinc/06/73/70/416067370.db2.gz ZLNDQERSDNSPHN-CHWSQXEVSA-N 1 2 313.423 0.539 50 0 DCAALO CCOCC(=O)N[C@@H]1CC[N@@H+](Cc2csc(C)n2)C[C@H]1O ZINC000299783259 416067375 /nfs/dbraw/zinc/06/73/75/416067375.db2.gz ZLNDQERSDNSPHN-CHWSQXEVSA-N 1 2 313.423 0.539 50 0 DCAALO C[C@@H](CN1CCCC1=O)NC(=O)[C@H]1COCC[N@@H+]1C1CCCC1 ZINC000192190491 416302138 /nfs/dbraw/zinc/30/21/38/416302138.db2.gz XZXFZZPDFXFUHJ-DZGCQCFKSA-N 1 2 323.437 0.757 50 0 DCAALO C[C@@H](CN1CCCC1=O)NC(=O)[C@H]1COCC[N@H+]1C1CCCC1 ZINC000192190491 416302140 /nfs/dbraw/zinc/30/21/40/416302140.db2.gz XZXFZZPDFXFUHJ-DZGCQCFKSA-N 1 2 323.437 0.757 50 0 DCAALO Cn1ccc(NC(=O)C[NH+]2CCN(c3cccc(O)c3)CC2)n1 ZINC000244778623 416331214 /nfs/dbraw/zinc/33/12/14/416331214.db2.gz PTVOYHBQHNYROQ-UHFFFAOYSA-N 1 2 315.377 0.886 50 0 DCAALO CCn1cc[nH+]c1CN1CCN(CCS(C)(=O)=O)C[C@@H]1C ZINC000069464309 288717745 /nfs/dbraw/zinc/71/77/45/288717745.db2.gz OABMIHAUTZXEGW-ZDUSSCGKSA-N 1 2 314.455 0.454 50 0 DCAALO CN(C)S(=O)(=O)CC[N@@H+]1CCC[C@@](O)(C(F)(F)F)C1 ZINC000407950243 289242301 /nfs/dbraw/zinc/24/23/01/289242301.db2.gz JECXEQDPRBLQIP-VIFPVBQESA-N 1 2 304.334 0.267 50 0 DCAALO CN(C)S(=O)(=O)CC[N@H+]1CCC[C@@](O)(C(F)(F)F)C1 ZINC000407950243 289242302 /nfs/dbraw/zinc/24/23/02/289242302.db2.gz JECXEQDPRBLQIP-VIFPVBQESA-N 1 2 304.334 0.267 50 0 DCAALO COc1cccc([C@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)c1OC ZINC000000071337 295326699 /nfs/dbraw/zinc/32/66/99/295326699.db2.gz DVNWFGBFFLSWEI-LBPRGKRZSA-N 1 2 315.333 0.722 50 0 DCAALO C[C@H](C(=O)NC(N)=O)[N@@H+]1CCO[C@H](CCc2ccccc2)C1 ZINC000186047775 298133779 /nfs/dbraw/zinc/13/37/79/298133779.db2.gz IHPQWICKQDCEBF-TZMCWYRMSA-N 1 2 305.378 0.903 50 0 DCAALO C[C@H](C(=O)NC(N)=O)[N@H+]1CCO[C@H](CCc2ccccc2)C1 ZINC000186047775 298133781 /nfs/dbraw/zinc/13/37/81/298133781.db2.gz IHPQWICKQDCEBF-TZMCWYRMSA-N 1 2 305.378 0.903 50 0 DCAALO Cc1cc(C(=O)N2CC[NH2+]C[C@@H]2C)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000262544381 301101240 /nfs/dbraw/zinc/10/12/40/301101240.db2.gz JUDOVDAJYCETCM-QMMMGPOBSA-N 1 2 303.322 0.178 50 0 DCAALO Cn1c2c([nH+]c1C1CC1)CN(C[C@@H](O)Cn1cccn1)CC2 ZINC000084310830 545699718 /nfs/dbraw/zinc/69/97/18/545699718.db2.gz XHDHMUZWNZLFKY-CYBMUJFWSA-N 1 2 301.394 0.913 50 0 DCAALO Cn1c2c(nc1C1CC1)C[N@@H+](C[C@@H](O)Cn1cccn1)CC2 ZINC000084310830 545699723 /nfs/dbraw/zinc/69/97/23/545699723.db2.gz XHDHMUZWNZLFKY-CYBMUJFWSA-N 1 2 301.394 0.913 50 0 DCAALO Cn1c2c(nc1C1CC1)C[N@H+](C[C@@H](O)Cn1cccn1)CC2 ZINC000084310830 545699729 /nfs/dbraw/zinc/69/97/29/545699729.db2.gz XHDHMUZWNZLFKY-CYBMUJFWSA-N 1 2 301.394 0.913 50 0 DCAALO Cc1csc(S(=O)(=O)N2CC[N@@H+](C)[C@H](CCO)C2)c1 ZINC000670439505 547090864 /nfs/dbraw/zinc/09/08/64/547090864.db2.gz FHEIWVDDNQRPQU-LLVKDONJSA-N 1 2 304.437 0.744 50 0 DCAALO Cc1csc(S(=O)(=O)N2CC[N@H+](C)[C@H](CCO)C2)c1 ZINC000670439505 547090865 /nfs/dbraw/zinc/09/08/65/547090865.db2.gz FHEIWVDDNQRPQU-LLVKDONJSA-N 1 2 304.437 0.744 50 0 DCAALO CN1C[C@@]2(CC[N@H+](Cc3nc4ccccc4[nH]3)C2)OCC1=O ZINC000670472356 547101599 /nfs/dbraw/zinc/10/15/99/547101599.db2.gz KMQPHBSZCPFCMG-MRXNPFEDSA-N 1 2 300.362 0.996 50 0 DCAALO CN1C[C@@]2(CC[N@@H+](Cc3nc4ccccc4[nH]3)C2)OCC1=O ZINC000670472356 547101604 /nfs/dbraw/zinc/10/16/04/547101604.db2.gz KMQPHBSZCPFCMG-MRXNPFEDSA-N 1 2 300.362 0.996 50 0 DCAALO CS(=O)(=O)CC[N@@H+]1CCC[C@@]2(CCc3cnc(N)nc32)C1 ZINC001704302264 1179966130 /nfs/dbraw/zinc/96/61/30/1179966130.db2.gz GLOAJKYMBPILDG-CQSZACIVSA-N 1 2 310.423 0.383 50 0 DCAALO CS(=O)(=O)CC[N@H+]1CCC[C@@]2(CCc3cnc(N)nc32)C1 ZINC001704302264 1179966136 /nfs/dbraw/zinc/96/61/36/1179966136.db2.gz GLOAJKYMBPILDG-CQSZACIVSA-N 1 2 310.423 0.383 50 0 DCAALO CN(C)c1cc(N2CCC(c3nc(N)n[nH]3)CC2)nc(N)[nH+]1 ZINC001704312312 1179970075 /nfs/dbraw/zinc/97/00/75/1179970075.db2.gz INPRDIKKTWFQGD-UHFFFAOYSA-N 1 2 303.374 0.209 50 0 DCAALO CN(C)c1cc(N2CCC(c3nc(N)n[nH]3)CC2)[nH+]c(N)n1 ZINC001704312312 1179970081 /nfs/dbraw/zinc/97/00/81/1179970081.db2.gz INPRDIKKTWFQGD-UHFFFAOYSA-N 1 2 303.374 0.209 50 0 DCAALO Cc1nc([C@H]2CC[N@@H+](CCCO)CCN2C(=O)C(C)C)n[nH]1 ZINC000675014672 748026623 /nfs/dbraw/zinc/02/66/23/748026623.db2.gz YKXIJEAHSUOLQQ-CYBMUJFWSA-N 1 2 309.414 0.727 50 0 DCAALO Cc1nc([C@H]2CC[N@H+](CCCO)CCN2C(=O)C(C)C)n[nH]1 ZINC000675014672 748026632 /nfs/dbraw/zinc/02/66/32/748026632.db2.gz YKXIJEAHSUOLQQ-CYBMUJFWSA-N 1 2 309.414 0.727 50 0 DCAALO CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000585087684 748523993 /nfs/dbraw/zinc/52/39/93/748523993.db2.gz GUKSTFAXWSILBS-CMPLNLGQSA-N 1 2 306.366 0.933 50 0 DCAALO CC(C)(CNC(=O)CCCN1CCCC1=O)[NH+]1CCOCC1 ZINC000828019604 758911402 /nfs/dbraw/zinc/91/14/02/758911402.db2.gz KYQIVEVAULGXRW-UHFFFAOYSA-N 1 2 311.426 0.616 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)NCc2cccs2)CC1 ZINC000089954514 185271588 /nfs/dbraw/zinc/27/15/88/185271588.db2.gz OLORZTUVTBZEHL-UHFFFAOYSA-N 1 2 310.423 0.711 50 0 DCAALO Cn1cc[nH+]c1C[C@H]1CCCN(C(=O)N[C@@H]2CC(=O)N(C)C2)C1 ZINC000095424942 185361482 /nfs/dbraw/zinc/36/14/82/185361482.db2.gz LXMKEDLGRWSKNS-CHWSQXEVSA-N 1 2 319.409 0.615 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)C(=O)NCCc1ccccc1 ZINC000003672341 181044691 /nfs/dbraw/zinc/04/46/91/181044691.db2.gz CAACCSFYBHBYBD-UHFFFAOYSA-N 1 2 300.362 0.748 50 0 DCAALO Cn1ncc2c1ncnc2SCC(=O)N1CC[NH+](C)CC1 ZINC000089745573 192856542 /nfs/dbraw/zinc/85/65/42/192856542.db2.gz KJODGAAHNAVKBZ-UHFFFAOYSA-N 1 2 306.395 0.229 50 0 DCAALO O=C([C@@H]1CCCCC(=O)N1)N1CCN(c2cccc[nH+]2)CC1 ZINC000193675677 296008030 /nfs/dbraw/zinc/00/80/30/296008030.db2.gz KPQDVRCSKNKOQW-ZDUSSCGKSA-N 1 2 302.378 0.789 50 0 DCAALO O=C(NC[C@]1(O)CCSC1)[C@H]1COCC[N@@H+]1C1CCCC1 ZINC000189204284 200363966 /nfs/dbraw/zinc/36/39/66/200363966.db2.gz QQBLCDOEBTYESG-UKRRQHHQSA-N 1 2 314.451 0.614 50 0 DCAALO O=C(NC[C@]1(O)CCSC1)[C@H]1COCC[N@H+]1C1CCCC1 ZINC000189204284 200363967 /nfs/dbraw/zinc/36/39/67/200363967.db2.gz QQBLCDOEBTYESG-UKRRQHHQSA-N 1 2 314.451 0.614 50 0 DCAALO CN(C)C(=O)C[N@H+](CC(=O)OC(C)(C)C)C1CCOCC1 ZINC000408522766 239271449 /nfs/dbraw/zinc/27/14/49/239271449.db2.gz DDLLUVPTNBQFSF-UHFFFAOYSA-N 1 2 300.399 0.897 50 0 DCAALO CN(C)C(=O)C[N@@H+](CC(=O)OC(C)(C)C)C1CCOCC1 ZINC000408522766 239271452 /nfs/dbraw/zinc/27/14/52/239271452.db2.gz DDLLUVPTNBQFSF-UHFFFAOYSA-N 1 2 300.399 0.897 50 0 DCAALO CCn1c(Cn2cc[nH+]c2)nnc1C1CC[NH+](CC(=O)[O-])CC1 ZINC000091625903 193081639 /nfs/dbraw/zinc/08/16/39/193081639.db2.gz PTQHANBMSCTGLH-UHFFFAOYSA-N 1 2 318.381 0.807 50 0 DCAALO Cc1nnc(C[N@@H+]2C[C@H](NS(C)(=O)=O)[C@@H](C3CC3)C2)o1 ZINC000091793106 193109465 /nfs/dbraw/zinc/10/94/65/193109465.db2.gz LKZWGSAKGIOUGW-MNOVXSKESA-N 1 2 300.384 0.138 50 0 DCAALO Cc1nnc(C[N@H+]2C[C@H](NS(C)(=O)=O)[C@@H](C3CC3)C2)o1 ZINC000091793106 193109467 /nfs/dbraw/zinc/10/94/67/193109467.db2.gz LKZWGSAKGIOUGW-MNOVXSKESA-N 1 2 300.384 0.138 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)NC[C@@H]1COC2(CCCC2)O1 ZINC000095983779 193476642 /nfs/dbraw/zinc/47/66/42/193476642.db2.gz LJFDRVHBDWOQRK-CYBMUJFWSA-N 1 2 313.398 0.304 50 0 DCAALO C[C@@H](Cn1cncn1)NC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000263937722 203645453 /nfs/dbraw/zinc/64/54/53/203645453.db2.gz FVVXAFKELHAUNK-NWDGAFQWSA-N 1 2 303.370 0.979 50 0 DCAALO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000019807967 182152821 /nfs/dbraw/zinc/15/28/21/182152821.db2.gz COSLKXSCJZCZIH-UHFFFAOYSA-N 1 2 314.407 0.696 50 0 DCAALO Cc1sc2ncn(C[C@@H](O)C[NH+]3CCOCC3)c(=O)c2c1C ZINC000029333990 182561686 /nfs/dbraw/zinc/56/16/86/182561686.db2.gz FPMJGPVHOJWTEI-LBPRGKRZSA-N 1 2 323.418 0.768 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCNC2=O)cc1 ZINC000040479933 183076398 /nfs/dbraw/zinc/07/63/98/183076398.db2.gz OHLHPXLWLFDCRV-UHFFFAOYSA-N 1 2 318.377 0.278 50 0 DCAALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)c1ccc(=O)[nH]c1 ZINC000041419634 183189957 /nfs/dbraw/zinc/18/99/57/183189957.db2.gz PGTGZISMZBWQFN-OAHLLOKOSA-N 1 2 323.418 0.313 50 0 DCAALO C[C@H]1C[NH+](CCNC(=O)CN2CCSC2=O)C[C@H](C)O1 ZINC000041943743 183225751 /nfs/dbraw/zinc/22/57/51/183225751.db2.gz HMIINONVGPPWNL-QWRGUYRKSA-N 1 2 301.412 0.381 50 0 DCAALO CC(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2cccnc2)CC1 ZINC000042397465 183263687 /nfs/dbraw/zinc/26/36/87/183263687.db2.gz VKYZLUWXSUSYTG-UHFFFAOYSA-N 1 2 304.394 0.754 50 0 DCAALO CC(C)NC(=O)C[N@H+]1CCCN(C(=O)c2cccnc2)CC1 ZINC000042397465 183263689 /nfs/dbraw/zinc/26/36/89/183263689.db2.gz VKYZLUWXSUSYTG-UHFFFAOYSA-N 1 2 304.394 0.754 50 0 DCAALO COc1ccc(CN(C)C(=O)[C@H](C)[N@H+](C)CC(N)=O)cc1F ZINC000052831587 183875808 /nfs/dbraw/zinc/87/58/08/183875808.db2.gz GDYXENFXWGUNRF-JTQLQIEISA-N 1 2 311.357 0.598 50 0 DCAALO COc1ccc(CN(C)C(=O)[C@H](C)[N@@H+](C)CC(N)=O)cc1F ZINC000052831587 183875809 /nfs/dbraw/zinc/87/58/09/183875809.db2.gz GDYXENFXWGUNRF-JTQLQIEISA-N 1 2 311.357 0.598 50 0 DCAALO CC(=O)N[C@H]1CCC[N@@H+]([C@H](C)C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000058328758 184105876 /nfs/dbraw/zinc/10/58/76/184105876.db2.gz LKTGNCZAZKXPQM-OCCSQVGLSA-N 1 2 321.425 0.964 50 0 DCAALO CC(=O)N[C@H]1CCC[N@H+]([C@H](C)C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000058328758 184105877 /nfs/dbraw/zinc/10/58/77/184105877.db2.gz LKTGNCZAZKXPQM-OCCSQVGLSA-N 1 2 321.425 0.964 50 0 DCAALO O=C(Cc1ccc(-n2cnnn2)cc1)N[C@H]1CCc2[nH+]ccn2C1 ZINC000065475837 184352193 /nfs/dbraw/zinc/35/21/93/184352193.db2.gz ZPCBVKZWSVXLMK-ZDUSSCGKSA-N 1 2 323.360 0.533 50 0 DCAALO CCc1nnc(C[N@@H+]2CCC[C@@H](c3ccn(CCO)n3)C2)[nH]1 ZINC000426423145 257251088 /nfs/dbraw/zinc/25/10/88/257251088.db2.gz XALNJRYUDCZTCH-GFCCVEGCSA-N 1 2 304.398 0.936 50 0 DCAALO CCc1nnc(C[N@H+]2CCC[C@@H](c3ccn(CCO)n3)C2)[nH]1 ZINC000426423145 257251091 /nfs/dbraw/zinc/25/10/91/257251091.db2.gz XALNJRYUDCZTCH-GFCCVEGCSA-N 1 2 304.398 0.936 50 0 DCAALO COc1ccc(C2=NO[C@@H](C(=O)N3CC[NH+](C)CC3)C2)cc1 ZINC000020220089 257268838 /nfs/dbraw/zinc/26/88/38/257268838.db2.gz SDZZQVRMECKOAB-OAHLLOKOSA-N 1 2 303.362 0.962 50 0 DCAALO CNS(=O)(=O)C[C@H]1CCC[N@@H+]1Cc1occc1C(=O)OC ZINC000075105064 257271157 /nfs/dbraw/zinc/27/11/57/257271157.db2.gz JNLWCDOWIWOFDJ-SNVBAGLBSA-N 1 2 316.379 0.580 50 0 DCAALO CNS(=O)(=O)C[C@H]1CCC[N@H+]1Cc1occc1C(=O)OC ZINC000075105064 257271158 /nfs/dbraw/zinc/27/11/58/257271158.db2.gz JNLWCDOWIWOFDJ-SNVBAGLBSA-N 1 2 316.379 0.580 50 0 DCAALO O=C(Cn1nnnc1C[NH+]1CCCCCC1)NCC(F)(F)F ZINC000012708479 395687833 /nfs/dbraw/zinc/68/78/33/395687833.db2.gz OVYZMYHZVWZACD-UHFFFAOYSA-N 1 2 320.319 0.728 50 0 DCAALO O=C1C[N@H+](C[C@H](O)CO[C@H]2CCCc3ccccc32)CCN1 ZINC000012875862 395688121 /nfs/dbraw/zinc/68/81/21/395688121.db2.gz UNLZBCJIGFPMQN-HOCLYGCPSA-N 1 2 304.390 0.873 50 0 DCAALO O=C1C[N@@H+](C[C@H](O)CO[C@H]2CCCc3ccccc32)CCN1 ZINC000012875862 395688122 /nfs/dbraw/zinc/68/81/22/395688122.db2.gz UNLZBCJIGFPMQN-HOCLYGCPSA-N 1 2 304.390 0.873 50 0 DCAALO CNC(=O)C1CC[NH+](CN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000013008186 395688343 /nfs/dbraw/zinc/68/83/43/395688343.db2.gz WSHHOXLGVRGVAT-UHFFFAOYSA-N 1 2 322.409 0.657 50 0 DCAALO O=C1CNC(=S)N1Cc1ccccc1C[NH+]1CCOCC1 ZINC000014114606 395689063 /nfs/dbraw/zinc/68/90/63/395689063.db2.gz VDVRKOHKKKHFTO-UHFFFAOYSA-N 1 2 305.403 0.736 50 0 DCAALO COc1ccc(C[N@@H+]2CCN3C(=O)[C@H](C)NC(=O)[C@H]3C2)cc1 ZINC000014743007 395689543 /nfs/dbraw/zinc/68/95/43/395689543.db2.gz VGMPBXURAZEAHW-SMDDNHRTSA-N 1 2 303.362 0.226 50 0 DCAALO COc1ccc(C[N@H+]2CCN3C(=O)[C@H](C)NC(=O)[C@H]3C2)cc1 ZINC000014743007 395689544 /nfs/dbraw/zinc/68/95/44/395689544.db2.gz VGMPBXURAZEAHW-SMDDNHRTSA-N 1 2 303.362 0.226 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N1CCN(c2ccccc2)CC1 ZINC000026162235 395694045 /nfs/dbraw/zinc/69/40/45/395694045.db2.gz MAYXLPUSZPNGST-UHFFFAOYSA-N 1 2 318.421 0.850 50 0 DCAALO Cc1ccc(NC(=O)CC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000019720633 395691038 /nfs/dbraw/zinc/69/10/38/395691038.db2.gz RXPKNRUSQFWLTL-UHFFFAOYSA-N 1 2 305.378 0.772 50 0 DCAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1ccc[nH]c1=O ZINC000025291072 395693298 /nfs/dbraw/zinc/69/32/98/395693298.db2.gz OVCFVXNURSLNST-UHFFFAOYSA-N 1 2 314.345 0.537 50 0 DCAALO CCCn1c(C[NH+]2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000392115 395680300 /nfs/dbraw/zinc/68/03/00/395680300.db2.gz OBGWCILBJAEVRE-UHFFFAOYSA-N 1 2 319.409 0.830 50 0 DCAALO Cc1cnc(C(=O)NC[C@]2([NH+]3CCOCC3)CCSC2)cn1 ZINC000031941304 395708464 /nfs/dbraw/zinc/70/84/64/395708464.db2.gz MWMFBCBBYUNGHO-OAHLLOKOSA-N 1 2 322.434 0.723 50 0 DCAALO CCc1nnc([C@@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)[nH]1 ZINC000089289748 395710055 /nfs/dbraw/zinc/71/00/55/395710055.db2.gz FDKJWHRXYSLXCL-NSHDSACASA-N 1 2 304.354 0.554 50 0 DCAALO CCc1nc([C@@H]2CN(C(=O)CCn3cc[nH+]c3)CCO2)n[nH]1 ZINC000089289748 395710057 /nfs/dbraw/zinc/71/00/57/395710057.db2.gz FDKJWHRXYSLXCL-NSHDSACASA-N 1 2 304.354 0.554 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCCCC1)[C@@H]1CNC(=O)N1 ZINC000089773257 395714927 /nfs/dbraw/zinc/71/49/27/395714927.db2.gz LWVLHKKMEMYJFB-LBPRGKRZSA-N 1 2 303.366 0.370 50 0 DCAALO O=C(Cn1cc[nH+]c1)NC[C@@H](O)COc1ccc(F)c(F)c1 ZINC000089769926 395714969 /nfs/dbraw/zinc/71/49/69/395714969.db2.gz WIOJOFFLLGPKCV-SNVBAGLBSA-N 1 2 311.288 0.717 50 0 DCAALO O=S1(=O)CCC[C@@H]1C[NH2+]Cc1cnn(-c2ccccc2)n1 ZINC000089857651 395715840 /nfs/dbraw/zinc/71/58/40/395715840.db2.gz PIEYTDOJRLGQPA-CQSZACIVSA-N 1 2 306.391 0.934 50 0 DCAALO C[C@H](NC(=O)[C@H]1C[N@H+](C)CCO1)c1cn(-c2ccccc2)nn1 ZINC000089913490 395716671 /nfs/dbraw/zinc/71/66/71/395716671.db2.gz KZVOYXSUSWGJKL-SWLSCSKDSA-N 1 2 315.377 0.775 50 0 DCAALO C[C@H](NC(=O)[C@H]1C[N@@H+](C)CCO1)c1cn(-c2ccccc2)nn1 ZINC000089913490 395716672 /nfs/dbraw/zinc/71/66/72/395716672.db2.gz KZVOYXSUSWGJKL-SWLSCSKDSA-N 1 2 315.377 0.775 50 0 DCAALO CCNC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000029636419 395699017 /nfs/dbraw/zinc/69/90/17/395699017.db2.gz XFWIGSAQAAXSES-UHFFFAOYSA-N 1 2 305.378 0.669 50 0 DCAALO CCNC(=O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000029636419 395699019 /nfs/dbraw/zinc/69/90/19/395699019.db2.gz XFWIGSAQAAXSES-UHFFFAOYSA-N 1 2 305.378 0.669 50 0 DCAALO CCc1ccc(C[NH+]2CCN(C(=O)CN3CCOCC3)CC2)o1 ZINC000096489559 395754257 /nfs/dbraw/zinc/75/42/57/395754257.db2.gz FYWPLXHMDWHREP-UHFFFAOYSA-N 1 2 321.421 0.818 50 0 DCAALO CC(C)NC(=O)[C@H](C)[NH+]1CCN(C[C@@H](O)C(F)(F)F)CC1 ZINC000097378016 395757538 /nfs/dbraw/zinc/75/75/38/395757538.db2.gz MRJUCSDXMMEIJX-WDEREUQCSA-N 1 2 311.348 0.440 50 0 DCAALO CN(C)c1noc(CNC(=O)[C@@H]2COCC[N@@H+]2CC2CCC2)n1 ZINC000193900048 395782066 /nfs/dbraw/zinc/78/20/66/395782066.db2.gz YTTYCZNWFSOPJE-LBPRGKRZSA-N 1 2 323.397 0.253 50 0 DCAALO CN(C)c1noc(CNC(=O)[C@@H]2COCC[N@H+]2CC2CCC2)n1 ZINC000193900048 395782070 /nfs/dbraw/zinc/78/20/70/395782070.db2.gz YTTYCZNWFSOPJE-LBPRGKRZSA-N 1 2 323.397 0.253 50 0 DCAALO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3nc(C)no3)C[C@@H]2C)CC1 ZINC000107584126 395785670 /nfs/dbraw/zinc/78/56/70/395785670.db2.gz DQIRDMDKSXSZAP-FZMZJTMJSA-N 1 2 307.398 0.362 50 0 DCAALO CC(=O)N1CCN([C@H]2C[N@H+](Cc3nc(C)no3)C[C@@H]2C)CC1 ZINC000107584126 395785672 /nfs/dbraw/zinc/78/56/72/395785672.db2.gz DQIRDMDKSXSZAP-FZMZJTMJSA-N 1 2 307.398 0.362 50 0 DCAALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3nc(C)no3)C[C@@H]2C)CC1 ZINC000107584126 395785674 /nfs/dbraw/zinc/78/56/74/395785674.db2.gz DQIRDMDKSXSZAP-FZMZJTMJSA-N 1 2 307.398 0.362 50 0 DCAALO C[C@H](c1nnnn1-c1ccccc1)N1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000108120880 395786325 /nfs/dbraw/zinc/78/63/25/395786325.db2.gz GKKXFAURACPONY-SNPRPXQTSA-N 1 2 314.393 0.738 50 0 DCAALO C[C@H](c1nnnn1-c1ccccc1)N1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000108120880 395786327 /nfs/dbraw/zinc/78/63/27/395786327.db2.gz GKKXFAURACPONY-SNPRPXQTSA-N 1 2 314.393 0.738 50 0 DCAALO C[C@@H](C(=O)N1CC[NH+](Cc2cccnc2)CC1)n1cncn1 ZINC000045888862 395768269 /nfs/dbraw/zinc/76/82/69/395768269.db2.gz FOMRVXCWRIWZGJ-ZDUSSCGKSA-N 1 2 300.366 0.579 50 0 DCAALO O=C(Cc1ccccn1)N1CCCO[C@H](C[NH+]2CCOCC2)C1 ZINC000215397894 395836684 /nfs/dbraw/zinc/83/66/84/395836684.db2.gz MZTHHVBWUANVMV-MRXNPFEDSA-N 1 2 319.405 0.574 50 0 DCAALO CO[C@@H]1CCOC[C@H]1NC(=O)C[N@@H+]1CCOc2ccccc2C1 ZINC000222475710 395852647 /nfs/dbraw/zinc/85/26/47/395852647.db2.gz MTZSYFRKNSVJGO-GDBMZVCRSA-N 1 2 320.389 0.801 50 0 DCAALO CO[C@@H]1CCOC[C@H]1NC(=O)C[N@H+]1CCOc2ccccc2C1 ZINC000222475710 395852649 /nfs/dbraw/zinc/85/26/49/395852649.db2.gz MTZSYFRKNSVJGO-GDBMZVCRSA-N 1 2 320.389 0.801 50 0 DCAALO CCOC(=O)C[NH+]1CCC(C(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000051764758 395854709 /nfs/dbraw/zinc/85/47/09/395854709.db2.gz NJESQKRSJYZCLP-STQMWFEESA-N 1 2 312.410 0.897 50 0 DCAALO C[NH2+]C[C@@H]1CCCN1C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000237128633 395903528 /nfs/dbraw/zinc/90/35/28/395903528.db2.gz ATARVASUZCGFGC-VIFPVBQESA-N 1 2 317.349 0.156 50 0 DCAALO CCN(CC)S(=O)(=O)NC[C@H](C)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000229563461 395875801 /nfs/dbraw/zinc/87/58/01/395875801.db2.gz YDZVLMYBGIWPJM-AVGNSLFASA-N 1 2 307.460 0.660 50 0 DCAALO CCc1noc([C@H](C)[N@@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)n1 ZINC000229795438 395876555 /nfs/dbraw/zinc/87/65/55/395876555.db2.gz FGKKNWSUNYYHAX-UWVGGRQHSA-N 1 2 317.415 0.198 50 0 DCAALO CCc1noc([C@H](C)[N@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)n1 ZINC000229795438 395876557 /nfs/dbraw/zinc/87/65/57/395876557.db2.gz FGKKNWSUNYYHAX-UWVGGRQHSA-N 1 2 317.415 0.198 50 0 DCAALO CCOC(=O)C1=C(C[N@@H+]2CCO[C@H]3CCCC[C@H]32)NC(=O)NC1 ZINC000230070946 395877733 /nfs/dbraw/zinc/87/77/33/395877733.db2.gz RQCOXIPSWQQPAV-KGLIPLIRSA-N 1 2 323.393 0.760 50 0 DCAALO CCOC(=O)C1=C(C[N@H+]2CCO[C@H]3CCCC[C@H]32)NC(=O)NC1 ZINC000230070946 395877739 /nfs/dbraw/zinc/87/77/39/395877739.db2.gz RQCOXIPSWQQPAV-KGLIPLIRSA-N 1 2 323.393 0.760 50 0 DCAALO CC(C)C(=O)N[C@H](C)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212943 395991420 /nfs/dbraw/zinc/99/14/20/395991420.db2.gz PBVUNNRFSLQJQQ-CYBMUJFWSA-N 1 2 304.394 0.891 50 0 DCAALO C[C@]12CCC(=O)N1[C@@H](C(=O)N[C@H]1CCc3[nH+]ccn3C1)CS2 ZINC000253370572 396026081 /nfs/dbraw/zinc/02/60/81/396026081.db2.gz SOGIEMALIOTPKM-RWSFTLGLSA-N 1 2 320.418 0.768 50 0 DCAALO O=c1[nH]ccnc1N1CC[NH+](CCn2cc(Cl)cn2)CC1 ZINC000253537374 396030126 /nfs/dbraw/zinc/03/01/26/396030126.db2.gz SAYHSRZDRODGJB-UHFFFAOYSA-N 1 2 308.773 0.854 50 0 DCAALO Cc1nc2c(c(=O)[nH]1)CC[N@H+](CC(=O)Nc1ccn(C)n1)CC2 ZINC000253536476 396030716 /nfs/dbraw/zinc/03/07/16/396030716.db2.gz GLWNDSOXSQNPRZ-UHFFFAOYSA-N 1 2 316.365 0.263 50 0 DCAALO Cc1nc2c(c(=O)[nH]1)CC[N@@H+](CC(=O)Nc1ccn(C)n1)CC2 ZINC000253536476 396030717 /nfs/dbraw/zinc/03/07/17/396030717.db2.gz GLWNDSOXSQNPRZ-UHFFFAOYSA-N 1 2 316.365 0.263 50 0 DCAALO Cc1cc(NCCc2n[nH]c(=O)[nH]2)nc(N2CCCCC2)[nH+]1 ZINC000067672994 396031103 /nfs/dbraw/zinc/03/11/03/396031103.db2.gz GHZZAVHMYXMSQE-UHFFFAOYSA-N 1 2 303.370 0.841 50 0 DCAALO CCCCCNC(=O)NC1CC[NH+](CCS(C)(=O)=O)CC1 ZINC000069041638 396068880 /nfs/dbraw/zinc/06/88/80/396068880.db2.gz HRMZPIMSCWLSKN-UHFFFAOYSA-N 1 2 319.471 0.985 50 0 DCAALO CCn1cc[nH+]c1CN1CCN(CCS(C)(=O)=O)C[C@H]1C ZINC000249693519 396011392 /nfs/dbraw/zinc/01/13/92/396011392.db2.gz OABMIHAUTZXEGW-CYBMUJFWSA-N 1 2 314.455 0.454 50 0 DCAALO COc1[nH+]c(N)nc(N)c1N(C)S(=O)(=O)c1ccc(C)cc1 ZINC000252495953 396021931 /nfs/dbraw/zinc/02/19/31/396021931.db2.gz PDUWPLCQLAIDPD-UHFFFAOYSA-N 1 2 323.378 0.783 50 0 DCAALO COc1nc(N)[nH+]c(N)c1N(C)S(=O)(=O)c1ccc(C)cc1 ZINC000252495953 396021932 /nfs/dbraw/zinc/02/19/32/396021932.db2.gz PDUWPLCQLAIDPD-UHFFFAOYSA-N 1 2 323.378 0.783 50 0 DCAALO Cc1nnc2ccc(N3CC[NH+](Cc4cnc(C)cn4)CC3)nn12 ZINC000069697853 396086992 /nfs/dbraw/zinc/08/69/92/396086992.db2.gz QMRAOMBBYPFEBH-UHFFFAOYSA-N 1 2 324.392 0.853 50 0 DCAALO Cn1cnc(S(=O)(=O)N2CC([N@H+](C)Cc3cccnc3)C2)c1 ZINC000169784057 396092603 /nfs/dbraw/zinc/09/26/03/396092603.db2.gz JSPYZRUPDFNMHK-UHFFFAOYSA-N 1 2 321.406 0.320 50 0 DCAALO Cn1cnc(S(=O)(=O)N2CC([N@@H+](C)Cc3cccnc3)C2)c1 ZINC000169784057 396092604 /nfs/dbraw/zinc/09/26/04/396092604.db2.gz JSPYZRUPDFNMHK-UHFFFAOYSA-N 1 2 321.406 0.320 50 0 DCAALO COCc1ccccc1CNC(=O)C[N@@H+]1CCC[C@H]1C(N)=O ZINC000071904304 396124657 /nfs/dbraw/zinc/12/46/57/396124657.db2.gz RXMDXSWDBQTJCR-AWEZNQCLSA-N 1 2 305.378 0.399 50 0 DCAALO COCc1ccccc1CNC(=O)C[N@H+]1CCC[C@H]1C(N)=O ZINC000071904304 396124660 /nfs/dbraw/zinc/12/46/60/396124660.db2.gz RXMDXSWDBQTJCR-AWEZNQCLSA-N 1 2 305.378 0.399 50 0 DCAALO CC(C)Cc1noc(CN(CCO)CC[NH+]2CCOCC2)n1 ZINC000072313460 396131628 /nfs/dbraw/zinc/13/16/28/396131628.db2.gz AGGBKTOYSWHLAQ-UHFFFAOYSA-N 1 2 312.414 0.395 50 0 DCAALO CCNC(=O)CN1CC[NH+](CC[S@@](=O)c2ccccc2)CC1 ZINC000069433315 396077895 /nfs/dbraw/zinc/07/78/95/396077895.db2.gz HURBWPNVUUCOPJ-QFIPXVFZSA-N 1 2 323.462 0.548 50 0 DCAALO CNC(=O)NC(=O)C[N@@H+](Cc1cccnc1)C[C@@H]1CCCO1 ZINC000069518700 396080971 /nfs/dbraw/zinc/08/09/71/396080971.db2.gz GGCPZSBXCKWZMH-ZDUSSCGKSA-N 1 2 306.366 0.518 50 0 DCAALO CNC(=O)NC(=O)C[N@H+](Cc1cccnc1)C[C@@H]1CCCO1 ZINC000069518700 396080976 /nfs/dbraw/zinc/08/09/76/396080976.db2.gz GGCPZSBXCKWZMH-ZDUSSCGKSA-N 1 2 306.366 0.518 50 0 DCAALO c1ncn(C[C@H]2CCC[N@@H+]2Cc2nnnn2-c2ccccc2)n1 ZINC000069601091 396084732 /nfs/dbraw/zinc/08/47/32/396084732.db2.gz CSKAEMBBMGXSIF-CQSZACIVSA-N 1 2 310.365 0.918 50 0 DCAALO c1ncn(C[C@H]2CCC[N@H+]2Cc2nnnn2-c2ccccc2)n1 ZINC000069601091 396084735 /nfs/dbraw/zinc/08/47/35/396084735.db2.gz CSKAEMBBMGXSIF-CQSZACIVSA-N 1 2 310.365 0.918 50 0 DCAALO C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C[C@@H]1[NH+]1CCOCC1 ZINC000076052508 396195138 /nfs/dbraw/zinc/19/51/38/396195138.db2.gz CPDDEVQMVJGBTP-MIGQKNRLSA-N 1 2 318.421 0.703 50 0 DCAALO Cc1cc(NC(=O)[C@H](C)[N@@H+]2CCc3nn(C)c(=O)cc3C2)no1 ZINC000076064682 396195809 /nfs/dbraw/zinc/19/58/09/396195809.db2.gz UNONDPAZUKPWIV-JTQLQIEISA-N 1 2 317.349 0.462 50 0 DCAALO Cc1cc(NC(=O)[C@H](C)[N@H+]2CCc3nn(C)c(=O)cc3C2)no1 ZINC000076064682 396195811 /nfs/dbraw/zinc/19/58/11/396195811.db2.gz UNONDPAZUKPWIV-JTQLQIEISA-N 1 2 317.349 0.462 50 0 DCAALO CCOc1ccc(Cl)c(C(=O)N2CC[NH+](CCO)CC2)n1 ZINC000078680275 396251915 /nfs/dbraw/zinc/25/19/15/396251915.db2.gz HGMGQDUOIDXGJI-UHFFFAOYSA-N 1 2 313.785 0.884 50 0 DCAALO Cn1cc(C[NH+]2CCN(CC(N)=O)CC2)c(-c2ccncc2)n1 ZINC000179837073 396229840 /nfs/dbraw/zinc/22/98/40/396229840.db2.gz BWEIZOPRWZRHFM-UHFFFAOYSA-N 1 2 314.393 0.085 50 0 DCAALO CC(C)Cc1noc(C[NH+]2CCC(C(=O)NC[C@H](C)O)CC2)n1 ZINC000044951026 415239043 /nfs/dbraw/zinc/23/90/43/415239043.db2.gz POXZPTPMZSZUDE-LBPRGKRZSA-N 1 2 324.425 0.977 50 0 DCAALO C[C@@H](OCc1ccccc1)C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000071829307 415410918 /nfs/dbraw/zinc/41/09/18/415410918.db2.gz SSNSRUQECGZWAP-CQSZACIVSA-N 1 2 319.405 0.611 50 0 DCAALO C[C@@H](OCc1ccccc1)C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000071829307 415410924 /nfs/dbraw/zinc/41/09/24/415410924.db2.gz SSNSRUQECGZWAP-CQSZACIVSA-N 1 2 319.405 0.611 50 0 DCAALO Cc1cc(C)c2c(ncnc2NCCC[N@@H+]2CCNC(=O)C2)n1 ZINC000095371065 415555539 /nfs/dbraw/zinc/55/55/39/415555539.db2.gz GYLYAELMVWGHED-UHFFFAOYSA-N 1 2 314.393 0.875 50 0 DCAALO Cc1cc(C)c2c(ncnc2NCCC[N@H+]2CCNC(=O)C2)n1 ZINC000095371065 415555544 /nfs/dbraw/zinc/55/55/44/415555544.db2.gz GYLYAELMVWGHED-UHFFFAOYSA-N 1 2 314.393 0.875 50 0 DCAALO CN(C)C(=O)C[N@H+]([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000095977257 415568044 /nfs/dbraw/zinc/56/80/44/415568044.db2.gz INKKLPUNJNRTJF-ZDUSSCGKSA-N 1 2 302.440 0.896 50 0 DCAALO CN(C)C(=O)C[N@@H+]([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000095977257 415568051 /nfs/dbraw/zinc/56/80/51/415568051.db2.gz INKKLPUNJNRTJF-ZDUSSCGKSA-N 1 2 302.440 0.896 50 0 DCAALO CNC(=O)C[N@H+](C)[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000102815172 415601063 /nfs/dbraw/zinc/60/10/63/415601063.db2.gz BYUMHZITERVKQA-CYBMUJFWSA-N 1 2 303.362 0.034 50 0 DCAALO CNC(=O)C[N@@H+](C)[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000102815172 415601068 /nfs/dbraw/zinc/60/10/68/415601068.db2.gz BYUMHZITERVKQA-CYBMUJFWSA-N 1 2 303.362 0.034 50 0 DCAALO NC(=O)c1ccc(N2CC[NH+](C[C@H](O)C(F)(F)F)CC2)cc1 ZINC000097141611 415588342 /nfs/dbraw/zinc/58/83/42/415588342.db2.gz RZNGIUQCHSUYLW-LBPRGKRZSA-N 1 2 317.311 0.831 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(OC)c(OC)c2)C[NH2+]1 ZINC000299798493 416071589 /nfs/dbraw/zinc/07/15/89/416071589.db2.gz QSSHCQOYSYSZHB-QWRGUYRKSA-N 1 2 308.334 0.337 50 0 DCAALO COCCn1c[nH+]cc1CNC(=O)c1c(C)cc(C)n(C)c1=O ZINC000299799193 416071772 /nfs/dbraw/zinc/07/17/72/416071772.db2.gz PWEJFHBRYMJINU-UHFFFAOYSA-N 1 2 318.377 0.775 50 0 DCAALO O=C(c1nc2ncccn2n1)N1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000216320657 416327515 /nfs/dbraw/zinc/32/75/15/416327515.db2.gz RIKKTGOVXWJWEZ-LBPRGKRZSA-N 1 2 311.349 0.873 50 0 DCAALO CC1=C(C(N)=O)[C@@H](c2ccccc2)N2NC(CCCO)=[NH+]C2=N1 ZINC000001795259 276176453 /nfs/dbraw/zinc/17/64/53/276176453.db2.gz LFXLZAQQWTZYFV-CQSZACIVSA-N 1 2 313.361 0.848 50 0 DCAALO Nc1nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3c-2[nH][nH+]1 ZINC000012404618 279712546 /nfs/dbraw/zinc/71/25/46/279712546.db2.gz LHRPUXGQHIRELB-UHFFFAOYSA-N 1 2 318.362 0.873 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1CCO ZINC000670439101 547091427 /nfs/dbraw/zinc/09/14/27/547091427.db2.gz HMZUDZHDDOULME-GFCCVEGCSA-N 1 2 302.371 0.513 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1CCO ZINC000670439101 547091431 /nfs/dbraw/zinc/09/14/31/547091431.db2.gz HMZUDZHDDOULME-GFCCVEGCSA-N 1 2 302.371 0.513 50 0 DCAALO CCc1nnc(C[NH+]2CCC3(CC2)C(=O)N(C)C(=O)N3C)[nH]1 ZINC000670453212 547096158 /nfs/dbraw/zinc/09/61/58/547096158.db2.gz PNJSRDSAWGWEEB-UHFFFAOYSA-N 1 2 306.370 0.226 50 0 DCAALO O=C(c1[nH]nc2c1COCC2)N1CCN(c2cccc[nH+]2)CC1 ZINC000170239953 568413808 /nfs/dbraw/zinc/41/38/08/568413808.db2.gz QOZBCPXVMZNZGR-UHFFFAOYSA-N 1 2 313.361 0.840 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)Cn2ccc(=O)c3ccccc32)C1 ZINC000171286021 664606670 /nfs/dbraw/zinc/60/66/70/664606670.db2.gz CEZTZFMFOBILIZ-ZDUSSCGKSA-N 1 2 315.373 0.448 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)Cn2ccc(=O)c3ccccc32)C1 ZINC000171286021 664606671 /nfs/dbraw/zinc/60/66/71/664606671.db2.gz CEZTZFMFOBILIZ-ZDUSSCGKSA-N 1 2 315.373 0.448 50 0 DCAALO COC(OC)C(=O)N1CC[NH+](CCO[C@H]2CCCCO2)CC1 ZINC000857706524 670940210 /nfs/dbraw/zinc/94/02/10/670940210.db2.gz YENWLXWWPGPYDC-ZDUSSCGKSA-N 1 2 316.398 0.293 50 0 DCAALO C[C@H](CNS(=O)(=O)N1CC[NH+](C)CC1)c1nccs1 ZINC000952995448 685603460 /nfs/dbraw/zinc/60/34/60/685603460.db2.gz MSXRRBFCURJMFK-SNVBAGLBSA-N 1 2 304.441 0.328 50 0 DCAALO C[C@@H](CNS(=O)(=O)N1CC[NH+](C)CC1)c1nccs1 ZINC000952995447 685603542 /nfs/dbraw/zinc/60/35/42/685603542.db2.gz MSXRRBFCURJMFK-JTQLQIEISA-N 1 2 304.441 0.328 50 0 DCAALO C[C@H](NC(=O)c1ccco1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000169977233 1158408783 /nfs/dbraw/zinc/40/87/83/1158408783.db2.gz ZZIBSCWIZPQKBO-LBPRGKRZSA-N 1 2 323.393 0.625 50 0 DCAALO COCc1noc(C[N@@H+]2C[C@H](O)[C@H](Cc3cc(C)n[nH]3)C2)n1 ZINC001704299489 1179965034 /nfs/dbraw/zinc/96/50/34/1179965034.db2.gz QNWWDPFZJGLBJV-PWSUYJOCSA-N 1 2 307.354 0.283 50 0 DCAALO COCc1noc(C[N@H+]2C[C@H](O)[C@H](Cc3cc(C)n[nH]3)C2)n1 ZINC001704299489 1179965037 /nfs/dbraw/zinc/96/50/37/1179965037.db2.gz QNWWDPFZJGLBJV-PWSUYJOCSA-N 1 2 307.354 0.283 50 0 DCAALO COCc1noc(C[N@@H+]2C[C@H](O)[C@H](Cc3cc(C)[nH]n3)C2)n1 ZINC001704299489 1179965048 /nfs/dbraw/zinc/96/50/48/1179965048.db2.gz QNWWDPFZJGLBJV-PWSUYJOCSA-N 1 2 307.354 0.283 50 0 DCAALO COCc1noc(C[N@H+]2C[C@H](O)[C@H](Cc3cc(C)[nH]n3)C2)n1 ZINC001704299489 1179965052 /nfs/dbraw/zinc/96/50/52/1179965052.db2.gz QNWWDPFZJGLBJV-PWSUYJOCSA-N 1 2 307.354 0.283 50 0 DCAALO CCCc1nnc(NC(=O)C[N@H+](C)C[C@H]2COCCO2)s1 ZINC001704356140 1179984985 /nfs/dbraw/zinc/98/49/85/1179984985.db2.gz WBRVFEMGGYMUTP-JTQLQIEISA-N 1 2 314.411 0.776 50 0 DCAALO CCCc1nnc(NC(=O)C[N@@H+](C)C[C@H]2COCCO2)s1 ZINC001704356140 1179984987 /nfs/dbraw/zinc/98/49/87/1179984987.db2.gz WBRVFEMGGYMUTP-JTQLQIEISA-N 1 2 314.411 0.776 50 0 DCAALO C[C@H](Cc1nc(CC(N)=O)nn1C(C)(C)C)[NH+]1CCOCC1 ZINC000821758524 758181584 /nfs/dbraw/zinc/18/15/84/758181584.db2.gz HEYKKYOTMDLUJF-LLVKDONJSA-N 1 2 309.414 0.324 50 0 DCAALO CCn1cc(C[N@H+](C)[C@@H](C)CNS(=O)(=O)CC)c(C)n1 ZINC000823584011 758252598 /nfs/dbraw/zinc/25/25/98/758252598.db2.gz GIKPIYLQIAVBKZ-NSHDSACASA-N 1 2 302.444 0.971 50 0 DCAALO CCn1cc(C[N@@H+](C)[C@@H](C)CNS(=O)(=O)CC)c(C)n1 ZINC000823584011 758252611 /nfs/dbraw/zinc/25/26/11/758252611.db2.gz GIKPIYLQIAVBKZ-NSHDSACASA-N 1 2 302.444 0.971 50 0 DCAALO COCCCC[NH+]1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000824388968 758769210 /nfs/dbraw/zinc/76/92/10/758769210.db2.gz SEUREUUQOQTZJH-UHFFFAOYSA-N 1 2 305.444 0.371 50 0 DCAALO Cn1cc(CC[N@@H+]2CCO[C@@H](CNc3cccnn3)C2)cn1 ZINC000078894058 185123793 /nfs/dbraw/zinc/12/37/93/185123793.db2.gz WGBXNTPUIUCMFM-AWEZNQCLSA-N 1 2 302.382 0.566 50 0 DCAALO Cn1cc(CC[N@H+]2CCO[C@@H](CNc3cccnn3)C2)cn1 ZINC000078894058 185123796 /nfs/dbraw/zinc/12/37/96/185123796.db2.gz WGBXNTPUIUCMFM-AWEZNQCLSA-N 1 2 302.382 0.566 50 0 DCAALO CN1CC[NH+](C(C)(C)C(=O)NC[C@@H](O)Cc2ccccc2)CC1 ZINC000095417027 185359333 /nfs/dbraw/zinc/35/93/33/185359333.db2.gz JYAQSWLZIWVMDD-INIZCTEOSA-N 1 2 319.449 0.732 50 0 DCAALO C[C@H](NC(=O)N1C[C@@H]([NH+]2CCOCC2)C[C@@H]1C)c1cn[nH]c1 ZINC000286770818 219157172 /nfs/dbraw/zinc/15/71/72/219157172.db2.gz QCUSJWVHNMIKNQ-OBJOEFQTSA-N 1 2 307.398 0.975 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2csc(C)n2)CC1 ZINC000069817428 190823559 /nfs/dbraw/zinc/82/35/59/190823559.db2.gz FZFYPSBPSJCGPW-GFCCVEGCSA-N 1 2 313.423 0.607 50 0 DCAALO O=C(C[N@@H+]1CCC[C@@]2(CNC(=O)O2)C1)NCc1ccccn1 ZINC000072145644 191052002 /nfs/dbraw/zinc/05/20/02/191052002.db2.gz ZUGAKOYDWHRGEE-OAHLLOKOSA-N 1 2 304.350 0.272 50 0 DCAALO O=C(C[N@H+]1CCC[C@@]2(CNC(=O)O2)C1)NCc1ccccn1 ZINC000072145644 191052004 /nfs/dbraw/zinc/05/20/04/191052004.db2.gz ZUGAKOYDWHRGEE-OAHLLOKOSA-N 1 2 304.350 0.272 50 0 DCAALO O=S1(=O)C[C@H]2[C@@H](C1)N(CC1CC1)CCN2Cc1[nH]cc[nH+]1 ZINC000072411143 191154477 /nfs/dbraw/zinc/15/44/77/191154477.db2.gz HQXSCKKAIKUZRC-OLZOCXBDSA-N 1 2 310.423 0.103 50 0 DCAALO COc1cc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc(OC)c1OC ZINC000004511193 181117570 /nfs/dbraw/zinc/11/75/70/181117570.db2.gz MJAXVVAUPCUCAO-SNVBAGLBSA-N 1 2 323.349 0.129 50 0 DCAALO CC(C)Oc1cc(N2CC[C@@]3(C2)CCCNC3=O)nc(N)[nH+]1 ZINC000091645507 193084650 /nfs/dbraw/zinc/08/46/50/193084650.db2.gz CXNCNWQAECOHTP-OAHLLOKOSA-N 1 2 305.382 0.953 50 0 DCAALO CC(C)Oc1cc(N2CC[C@@]3(C2)CCCNC3=O)[nH+]c(N)n1 ZINC000091645507 193084652 /nfs/dbraw/zinc/08/46/52/193084652.db2.gz CXNCNWQAECOHTP-OAHLLOKOSA-N 1 2 305.382 0.953 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)[C@@H]1CC(=O)N(Cc2ccccn2)C1 ZINC000091754787 193102610 /nfs/dbraw/zinc/10/26/10/193102610.db2.gz RJQLYWVTVNCOJT-GFCCVEGCSA-N 1 2 313.361 0.512 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)[C@@H]1CC(=O)N(Cc2ccccn2)C1 ZINC000091754787 193102611 /nfs/dbraw/zinc/10/26/11/193102611.db2.gz RJQLYWVTVNCOJT-GFCCVEGCSA-N 1 2 313.361 0.512 50 0 DCAALO O=C(Cc1ccsc1)N1CC[NH+](CCn2cncn2)CC1 ZINC000222738878 201621955 /nfs/dbraw/zinc/62/19/55/201621955.db2.gz FZPIPTYYCFOKFC-UHFFFAOYSA-N 1 2 305.407 0.727 50 0 DCAALO CCCn1c(=O)[nH]c(O)c([C@@H]2[NH2+]CCc3ccccc32)c1=O ZINC000020567684 284127743 /nfs/dbraw/zinc/12/77/43/284127743.db2.gz YPBRTCKFSSBNMX-CYBMUJFWSA-N 1 2 301.346 0.887 50 0 DCAALO CCCn1c(O)c([C@@H]2[NH2+]CCc3ccccc32)c(=O)[nH]c1=O ZINC000020567684 284127747 /nfs/dbraw/zinc/12/77/47/284127747.db2.gz YPBRTCKFSSBNMX-CYBMUJFWSA-N 1 2 301.346 0.887 50 0 DCAALO COc1cccc(OC[C@@H](O)C[NH+]2CCN(CCO)CC2)c1 ZINC000019367378 182120240 /nfs/dbraw/zinc/12/02/40/182120240.db2.gz KJHOZTGNZMVAGW-AWEZNQCLSA-N 1 2 310.394 0.045 50 0 DCAALO O=C(/C=C/c1ccc2c(c1)OCO2)NCC[NH+]1CCOCC1 ZINC000019792329 182150112 /nfs/dbraw/zinc/15/01/12/182150112.db2.gz AYGQSCSPVOICSJ-DUXPYHPUSA-N 1 2 304.346 0.877 50 0 DCAALO O=C1OCC[C@H]1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022929870 182342673 /nfs/dbraw/zinc/34/26/73/182342673.db2.gz WLILDUWFMAVEEE-CYBMUJFWSA-N 1 2 304.346 0.848 50 0 DCAALO O=C([C@H]1CCC[N@H+](Cc2nnnn2C2CC2)C1)N1CCOCC1 ZINC000040494071 183080313 /nfs/dbraw/zinc/08/03/13/183080313.db2.gz SVGMPTJEZSPJTH-LBPRGKRZSA-N 1 2 320.397 0.079 50 0 DCAALO O=C([C@H]1CCC[N@@H+](Cc2nnnn2C2CC2)C1)N1CCOCC1 ZINC000040494071 183080315 /nfs/dbraw/zinc/08/03/15/183080315.db2.gz SVGMPTJEZSPJTH-LBPRGKRZSA-N 1 2 320.397 0.079 50 0 DCAALO CCc1noc(C[NH+]2CCC(NC(=O)c3cnn(C)c3)CC2)n1 ZINC000040540605 183096858 /nfs/dbraw/zinc/09/68/58/183096858.db2.gz MRXSQSRZGCWJOO-UHFFFAOYSA-N 1 2 318.381 0.760 50 0 DCAALO Cc1nn(C)c(C)c1CC(=O)NCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000042032485 183230125 /nfs/dbraw/zinc/23/01/25/183230125.db2.gz ZGEXODRXBMNSMY-TXEJJXNPSA-N 1 2 308.426 0.805 50 0 DCAALO Cc1nn(C)c(C)c1CC(=O)NCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000042032485 183230128 /nfs/dbraw/zinc/23/01/28/183230128.db2.gz ZGEXODRXBMNSMY-TXEJJXNPSA-N 1 2 308.426 0.805 50 0 DCAALO O=C1COc2ccc(S(=O)(=O)NCCn3cc[nH+]c3)cc2N1 ZINC000042626455 183292210 /nfs/dbraw/zinc/29/22/10/183292210.db2.gz IBQQUTGLXRAPAY-UHFFFAOYSA-N 1 2 322.346 0.193 50 0 DCAALO Cc1noc(C[N@@H+]2CCCC[C@@H]2CCNS(C)(=O)=O)n1 ZINC000048580590 183667518 /nfs/dbraw/zinc/66/75/18/183667518.db2.gz ZSESVWKRTCAEPR-LLVKDONJSA-N 1 2 302.400 0.672 50 0 DCAALO Cc1noc(C[N@H+]2CCCC[C@@H]2CCNS(C)(=O)=O)n1 ZINC000048580590 183667520 /nfs/dbraw/zinc/66/75/20/183667520.db2.gz ZSESVWKRTCAEPR-LLVKDONJSA-N 1 2 302.400 0.672 50 0 DCAALO CCNC(=O)NC(=O)[C@H](C)[N@H+](C)CC(=O)Nc1ccc(O)cc1 ZINC000058010936 184066809 /nfs/dbraw/zinc/06/68/09/184066809.db2.gz JDDYUCXERLDODT-JTQLQIEISA-N 1 2 322.365 0.497 50 0 DCAALO CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)CC(=O)Nc1ccc(O)cc1 ZINC000058010936 184066810 /nfs/dbraw/zinc/06/68/10/184066810.db2.gz JDDYUCXERLDODT-JTQLQIEISA-N 1 2 322.365 0.497 50 0 DCAALO CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@H]1C(=O)N1CCCC1 ZINC000058264978 184095745 /nfs/dbraw/zinc/09/57/45/184095745.db2.gz PMCQXQGCLAXVJM-LBPRGKRZSA-N 1 2 310.398 0.309 50 0 DCAALO CCNC(=O)NC(=O)C[N@H+]1CCCC[C@H]1C(=O)N1CCCC1 ZINC000058264978 184095746 /nfs/dbraw/zinc/09/57/46/184095746.db2.gz PMCQXQGCLAXVJM-LBPRGKRZSA-N 1 2 310.398 0.309 50 0 DCAALO COc1ncccc1NC(=O)NCC[NH+]1CCN(C(C)=O)CC1 ZINC000065394006 184334940 /nfs/dbraw/zinc/33/49/40/184334940.db2.gz XKKIZKJCBMYUHV-UHFFFAOYSA-N 1 2 321.381 0.376 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)c2cc(C(C)(C)C)n[nH]2)CC1 ZINC000065454323 184347451 /nfs/dbraw/zinc/34/74/51/184347451.db2.gz PFIITWHTUOIKQP-UHFFFAOYSA-N 1 2 321.425 0.601 50 0 DCAALO COCCNC(=O)C[N@@H+]1CCCN(C(=O)OCC(C)C)CC1 ZINC000065565376 184367000 /nfs/dbraw/zinc/36/70/00/184367000.db2.gz DPDKQWHXXBLFPR-UHFFFAOYSA-N 1 2 315.414 0.549 50 0 DCAALO COCCNC(=O)C[N@H+]1CCCN(C(=O)OCC(C)C)CC1 ZINC000065565376 184367002 /nfs/dbraw/zinc/36/70/02/184367002.db2.gz DPDKQWHXXBLFPR-UHFFFAOYSA-N 1 2 315.414 0.549 50 0 DCAALO Cc1c[nH]c(CNC(=O)c2ccc(Cn3nnnc3C)cc2)[nH+]1 ZINC000426527031 257247854 /nfs/dbraw/zinc/24/78/54/257247854.db2.gz SVHNGFIDKRGIPI-UHFFFAOYSA-N 1 2 311.349 0.991 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N1CCC(c2ncon2)CC1 ZINC000426493135 257248619 /nfs/dbraw/zinc/24/86/19/257248619.db2.gz YXGZGZMLPRNYNO-UHFFFAOYSA-N 1 2 309.370 0.291 50 0 DCAALO O=C(Cc1n[nH]c(=O)c2ccccc12)NCCCn1cc[nH+]c1 ZINC000009060040 395685201 /nfs/dbraw/zinc/68/52/01/395685201.db2.gz IREVTRNOPYQCGF-UHFFFAOYSA-N 1 2 311.345 0.869 50 0 DCAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)Cn1cc[nH+]c1 ZINC000010809880 395686146 /nfs/dbraw/zinc/68/61/46/395686146.db2.gz JIOWOHOMALLZNL-JTQLQIEISA-N 1 2 320.374 0.508 50 0 DCAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1C ZINC000012998506 395688299 /nfs/dbraw/zinc/68/82/99/395688299.db2.gz XBEMHHSVISACGY-UHFFFAOYSA-N 1 2 314.407 0.302 50 0 DCAALO CSc1cccc(C[N@@H+]2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1 ZINC000014750080 395689547 /nfs/dbraw/zinc/68/95/47/395689547.db2.gz MRMWUGOCKTYBCO-CQSZACIVSA-N 1 2 319.430 0.893 50 0 DCAALO CSc1cccc(C[N@H+]2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1 ZINC000014750080 395689548 /nfs/dbraw/zinc/68/95/48/395689548.db2.gz MRMWUGOCKTYBCO-CQSZACIVSA-N 1 2 319.430 0.893 50 0 DCAALO CCCNc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000002493760 395681545 /nfs/dbraw/zinc/68/15/45/395681545.db2.gz FZVKFUSUDHGTHA-UHFFFAOYSA-N 1 2 308.386 0.367 50 0 DCAALO Nc1nccnc1C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000031328665 395706411 /nfs/dbraw/zinc/70/64/11/395706411.db2.gz ULJKHSJDOYFGMK-UHFFFAOYSA-N 1 2 314.349 0.220 50 0 DCAALO NS(=O)(=O)CC[NH+]1CCN(c2cc(F)ccc2F)CC1 ZINC000089769650 395714925 /nfs/dbraw/zinc/71/49/25/395714925.db2.gz DBURFOSDZISSEQ-UHFFFAOYSA-N 1 2 305.350 0.375 50 0 DCAALO C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)[N@H+](C)Cc1ccccc1 ZINC000035283972 395720216 /nfs/dbraw/zinc/72/02/16/395720216.db2.gz MFQTWQUICLCFHM-OCCSQVGLSA-N 1 2 310.419 0.810 50 0 DCAALO C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)[N@@H+](C)Cc1ccccc1 ZINC000035283972 395720218 /nfs/dbraw/zinc/72/02/18/395720218.db2.gz MFQTWQUICLCFHM-OCCSQVGLSA-N 1 2 310.419 0.810 50 0 DCAALO CC(=O)N1CCc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc21 ZINC000036077009 395721918 /nfs/dbraw/zinc/72/19/18/395721918.db2.gz YDHQHFOZEWBPTP-UHFFFAOYSA-N 1 2 323.418 0.532 50 0 DCAALO COCCNC(=O)[C@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000096290143 395752300 /nfs/dbraw/zinc/75/23/00/395752300.db2.gz YODCMAHEIHDSFB-AWEZNQCLSA-N 1 2 321.421 0.968 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)N[C@H]1CCCOC1 ZINC000096436388 395753497 /nfs/dbraw/zinc/75/34/97/395753497.db2.gz PBJMPQYXBTUWIS-AWEZNQCLSA-N 1 2 304.394 0.499 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)Cn1ccc(C(F)(F)F)n1 ZINC000046884968 395782218 /nfs/dbraw/zinc/78/22/18/395782218.db2.gz OMQMVLFVLHCSRS-JTQLQIEISA-N 1 2 320.315 0.739 50 0 DCAALO C[C@@H](NC(=O)N1CC[NH+](Cc2ccco2)CC1)c1nncn1C ZINC000046963834 395783808 /nfs/dbraw/zinc/78/38/08/395783808.db2.gz KSKUXOFWYAHQAQ-GFCCVEGCSA-N 1 2 318.381 0.997 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1ccc(-n2cnnn2)cc1 ZINC000047152070 395788379 /nfs/dbraw/zinc/78/83/79/395788379.db2.gz IFYLBCRSKMRTIE-LBPRGKRZSA-N 1 2 316.365 0.113 50 0 DCAALO C[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000049911252 395834463 /nfs/dbraw/zinc/83/44/63/395834463.db2.gz OBDDJXIVXIKWGQ-LLVKDONJSA-N 1 2 302.371 0.513 50 0 DCAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(Cc2ccn(C)c(=O)c2)CC1 ZINC000051181163 395848240 /nfs/dbraw/zinc/84/82/40/395848240.db2.gz QCWRZUVNPPXJQJ-ZDUSSCGKSA-N 1 2 318.421 0.170 50 0 DCAALO Cc1cc(NC(=O)CN(C)c2[nH+]cnc3c2cnn3C)no1 ZINC000054865460 395907550 /nfs/dbraw/zinc/90/75/50/395907550.db2.gz CBWGJRNIFZLVLL-UHFFFAOYSA-N 1 2 301.310 0.735 50 0 DCAALO COCCn1c[nH+]cc1CNC(=O)CCC(=O)NC1CCCC1 ZINC000055413488 395918720 /nfs/dbraw/zinc/91/87/20/395918720.db2.gz IHFBQPXAPDYCEQ-UHFFFAOYSA-N 1 2 322.409 0.985 50 0 DCAALO COCC[C@H]1C[N@H+](Cc2cc(=O)n3cccc(O)c3n2)CCO1 ZINC000244852628 395925287 /nfs/dbraw/zinc/92/52/87/395925287.db2.gz UVXVTRSCXJUEMZ-ZDUSSCGKSA-N 1 2 319.361 0.637 50 0 DCAALO COCC[C@H]1C[N@@H+](Cc2cc(=O)n3cccc(O)c3n2)CCO1 ZINC000244852628 395925290 /nfs/dbraw/zinc/92/52/90/395925290.db2.gz UVXVTRSCXJUEMZ-ZDUSSCGKSA-N 1 2 319.361 0.637 50 0 DCAALO CCCC[N@H+](CC(N)=O)Cc1ccc(S(=O)(=O)N(C)C)o1 ZINC000052704112 395869229 /nfs/dbraw/zinc/86/92/29/395869229.db2.gz DARICXBFZWGFQE-UHFFFAOYSA-N 1 2 317.411 0.617 50 0 DCAALO CCCC[N@@H+](CC(N)=O)Cc1ccc(S(=O)(=O)N(C)C)o1 ZINC000052704112 395869237 /nfs/dbraw/zinc/86/92/37/395869237.db2.gz DARICXBFZWGFQE-UHFFFAOYSA-N 1 2 317.411 0.617 50 0 DCAALO O=C(c1ccc(Cn2cc[nH+]c2)o1)N1CCC(O)(CO)CC1 ZINC000067743070 396032556 /nfs/dbraw/zinc/03/25/56/396032556.db2.gz GDSWOVWTYWMJTK-UHFFFAOYSA-N 1 2 305.334 0.484 50 0 DCAALO CC(C)Nc1nc(N2CC[C@]3(CCOC3)C2)nc(NCCO)[nH+]1 ZINC000252490804 396021150 /nfs/dbraw/zinc/02/11/50/396021150.db2.gz LBIXNVNAIWJIBU-HNNXBMFYSA-N 1 2 322.413 0.713 50 0 DCAALO CC(C)Nc1nc(NCCO)[nH+]c(N2CC[C@]3(CCOC3)C2)n1 ZINC000252490804 396021152 /nfs/dbraw/zinc/02/11/52/396021152.db2.gz LBIXNVNAIWJIBU-HNNXBMFYSA-N 1 2 322.413 0.713 50 0 DCAALO CC(C)Nc1nc(NCCO)nc(N2CC[C@]3(CCOC3)C2)[nH+]1 ZINC000252490804 396021155 /nfs/dbraw/zinc/02/11/55/396021155.db2.gz LBIXNVNAIWJIBU-HNNXBMFYSA-N 1 2 322.413 0.713 50 0 DCAALO COCC(=O)N1CC[NH+]([C@@H]2CCN(CCC(C)C)C2=O)CC1 ZINC000169752138 396091206 /nfs/dbraw/zinc/09/12/06/396091206.db2.gz AHMLXNYYTZUSTK-CQSZACIVSA-N 1 2 311.426 0.424 50 0 DCAALO c1ncn(C[C@@H]2C[N@H+](Cc3cccc4c3OCCO4)CCO2)n1 ZINC000070006343 396097548 /nfs/dbraw/zinc/09/75/48/396097548.db2.gz SGAPFOUWZBNXTO-AWEZNQCLSA-N 1 2 316.361 0.950 50 0 DCAALO c1ncn(C[C@@H]2C[N@@H+](Cc3cccc4c3OCCO4)CCO2)n1 ZINC000070006343 396097552 /nfs/dbraw/zinc/09/75/52/396097552.db2.gz SGAPFOUWZBNXTO-AWEZNQCLSA-N 1 2 316.361 0.950 50 0 DCAALO Cc1cc([C@H]2CCC[N@H+]2Cc2cc(=O)n(C)c(=O)n2C)no1 ZINC000071797381 396115542 /nfs/dbraw/zinc/11/55/42/396115542.db2.gz QACBCEUBKRPYBW-CYBMUJFWSA-N 1 2 304.350 0.718 50 0 DCAALO Cc1cc([C@H]2CCC[N@@H+]2Cc2cc(=O)n(C)c(=O)n2C)no1 ZINC000071797381 396115543 /nfs/dbraw/zinc/11/55/43/396115543.db2.gz QACBCEUBKRPYBW-CYBMUJFWSA-N 1 2 304.350 0.718 50 0 DCAALO O=C(c1sccc1-n1cnnn1)N1CC[NH+](C2CC2)CC1 ZINC000071836669 396117809 /nfs/dbraw/zinc/11/78/09/396117809.db2.gz LUYFQPURUJLMJY-UHFFFAOYSA-N 1 2 304.379 0.644 50 0 DCAALO Cn1cc(C(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)cn1 ZINC000071863651 396119850 /nfs/dbraw/zinc/11/98/50/396119850.db2.gz ACVIWVRMVZIIRO-MRXNPFEDSA-N 1 2 314.389 0.912 50 0 DCAALO CC(=O)N1CCN(C(=O)NCc2ccc[nH+]c2N(C)C)CC1 ZINC000069351028 396075704 /nfs/dbraw/zinc/07/57/04/396075704.db2.gz SBKSVWPHRTTZOF-UHFFFAOYSA-N 1 2 305.382 0.521 50 0 DCAALO Cc1noc([C@@H](C)N2CC[NH+](CCN3CCCC3=O)CC2)n1 ZINC000069385507 396076695 /nfs/dbraw/zinc/07/66/95/396076695.db2.gz OFZCRCWHVFYFDJ-GFCCVEGCSA-N 1 2 307.398 0.679 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)C1CCN(C(N)=O)CC1)C2 ZINC000075573005 396181645 /nfs/dbraw/zinc/18/16/45/396181645.db2.gz VFBJSSNIXFQMGF-GFCCVEGCSA-N 1 2 305.382 0.413 50 0 DCAALO Cc1noc(COCC(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)n1 ZINC000076054107 396194557 /nfs/dbraw/zinc/19/45/57/396194557.db2.gz HRAIEBCSZLJICE-YPMHNXCESA-N 1 2 324.381 0.074 50 0 DCAALO CN1CC[NH+]([C@H]2CN(C(=O)Cc3cccs3)C[C@@H]2O)CC1 ZINC000584898970 396636376 /nfs/dbraw/zinc/63/63/76/396636376.db2.gz GIWYOUXNJGYWMT-KBPBESRZSA-N 1 2 309.435 0.110 50 0 DCAALO CN(Cc1[nH]cc[nH+]1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000600229085 396761757 /nfs/dbraw/zinc/76/17/57/396761757.db2.gz OTWXCWIBLNRFNR-UHFFFAOYSA-N 1 2 319.365 0.623 50 0 DCAALO CS(=O)(=O)NCC[C@H]1CCCC[N@@H+]1Cc1cnns1 ZINC000330366018 159163082 /nfs/dbraw/zinc/16/30/82/159163082.db2.gz VUZCFZXDHCUYCQ-SNVBAGLBSA-N 1 2 304.441 0.832 50 0 DCAALO CS(=O)(=O)NCC[C@H]1CCCC[N@H+]1Cc1cnns1 ZINC000330366018 159163083 /nfs/dbraw/zinc/16/30/83/159163083.db2.gz VUZCFZXDHCUYCQ-SNVBAGLBSA-N 1 2 304.441 0.832 50 0 DCAALO CN(C)S(=O)(=O)CCN1CC[NH+](Cc2ccncc2)CC1 ZINC000330367963 159164340 /nfs/dbraw/zinc/16/43/40/159164340.db2.gz IYEFSVGWZFSIEQ-UHFFFAOYSA-N 1 2 312.439 0.091 50 0 DCAALO CN(C)S(=O)(=O)CC[NH+]1CCN(Cc2ccncc2)CC1 ZINC000330367963 159164342 /nfs/dbraw/zinc/16/43/42/159164342.db2.gz IYEFSVGWZFSIEQ-UHFFFAOYSA-N 1 2 312.439 0.091 50 0 DCAALO Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)N1CC[NH+](C)CC1)O2 ZINC000040778887 415197590 /nfs/dbraw/zinc/19/75/90/415197590.db2.gz XYRGQENNRSCEBM-MRXNPFEDSA-N 1 2 303.362 0.859 50 0 DCAALO C[C@@H](NC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)C(N)=O ZINC000048235271 415287506 /nfs/dbraw/zinc/28/75/06/415287506.db2.gz FWWNKJHHOXWTPQ-OCCSQVGLSA-N 1 2 320.393 0.060 50 0 DCAALO C[C@@H](NC(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)C(N)=O ZINC000048235271 415287515 /nfs/dbraw/zinc/28/75/15/415287515.db2.gz FWWNKJHHOXWTPQ-OCCSQVGLSA-N 1 2 320.393 0.060 50 0 DCAALO O=C(NCCNc1cnccn1)c1ccnc(-n2cc[nH+]c2)c1 ZINC000048320554 415291217 /nfs/dbraw/zinc/29/12/17/415291217.db2.gz DZNXEAGBWUOSQY-UHFFFAOYSA-N 1 2 309.333 0.899 50 0 DCAALO CN1CC[NH+]([C@H]2CN(C(=O)CCC3CCCC3)C[C@@H]2O)CC1 ZINC000067561222 415380553 /nfs/dbraw/zinc/38/05/53/415380553.db2.gz ZYLCQGWDQASEAZ-HOTGVXAUSA-N 1 2 309.454 0.776 50 0 DCAALO Cn1nnc(-c2ccc(C(=O)N3CCc4[nH]c[nH+]c4C3)cc2)n1 ZINC000095374166 415558117 /nfs/dbraw/zinc/55/81/17/415558117.db2.gz GWORFWCQDNREDG-UHFFFAOYSA-N 1 2 309.333 0.799 50 0 DCAALO Cn1nnc(-c2ccc(C(=O)N3CCc4[nH+]c[nH]c4C3)cc2)n1 ZINC000095374166 415558122 /nfs/dbraw/zinc/55/81/22/415558122.db2.gz GWORFWCQDNREDG-UHFFFAOYSA-N 1 2 309.333 0.799 50 0 DCAALO COC(=O)c1ccc(C[NH+]2CCN(C(=O)[C@@H](C)O)CC2)cc1 ZINC000152996503 415972802 /nfs/dbraw/zinc/97/28/02/415972802.db2.gz AFRFYFPAWWZVIG-GFCCVEGCSA-N 1 2 306.362 0.498 50 0 DCAALO C[N@H+](Cc1cnc(N2CCOCC2)nc1)Cc1cnccn1 ZINC000215631964 416327323 /nfs/dbraw/zinc/32/73/23/416327323.db2.gz LKOUMZYMAOUIQS-UHFFFAOYSA-N 1 2 300.366 0.735 50 0 DCAALO C[N@@H+](Cc1cnc(N2CCOCC2)nc1)Cc1cnccn1 ZINC000215631964 416327324 /nfs/dbraw/zinc/32/73/24/416327324.db2.gz LKOUMZYMAOUIQS-UHFFFAOYSA-N 1 2 300.366 0.735 50 0 DCAALO CC(C)(C)OC(=O)C[NH+]1CCC(CNS(C)(=O)=O)CC1 ZINC000241862527 416330463 /nfs/dbraw/zinc/33/04/63/416330463.db2.gz SQVJMRZRTFGRDW-UHFFFAOYSA-N 1 2 306.428 0.589 50 0 DCAALO Nc1n[nH]c(SCC(=O)N2CCC(Cn3cc[nH+]c3)CC2)n1 ZINC000584899341 416516941 /nfs/dbraw/zinc/51/69/41/416516941.db2.gz GFRJCUQHXHZMHL-UHFFFAOYSA-N 1 2 321.410 0.614 50 0 DCAALO COCc1nc(NCc2[nH+]ccn2C)cc([C@@H]2CCOC2)n1 ZINC000426387338 416763111 /nfs/dbraw/zinc/76/31/11/416763111.db2.gz VSZXOGLCHJVVJL-LLVKDONJSA-N 1 2 303.366 1.473 50 0 DCAALO CC(C)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000408523086 279199756 /nfs/dbraw/zinc/19/97/56/279199756.db2.gz ORUGOLSWZHUIDQ-OCCSQVGLSA-N 1 2 304.394 0.819 50 0 DCAALO Cc1[nH][nH]c(=O)c1CC(=O)NCC1(CN2CC[NH+](C)CC2)CC1 ZINC000426669026 661689080 /nfs/dbraw/zinc/68/90/80/661689080.db2.gz MGBGRPNMMSRIPD-UHFFFAOYSA-N 1 2 321.425 0.110 50 0 DCAALO COC(=O)N1CCCC[C@H]1C(=O)N(CCO)Cc1c[nH+]c(C)[nH]1 ZINC001704302760 1179967083 /nfs/dbraw/zinc/96/70/83/1179967083.db2.gz AYYVBLHDBWNLJJ-ZDUSSCGKSA-N 1 2 324.381 0.660 50 0 DCAALO COC(=O)N1CCCC[C@H]1C(=O)N(CCO)Cc1c[nH]c(C)[nH+]1 ZINC001704302760 1179967086 /nfs/dbraw/zinc/96/70/86/1179967086.db2.gz AYYVBLHDBWNLJJ-ZDUSSCGKSA-N 1 2 324.381 0.660 50 0 DCAALO C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(c2ncccc2F)CC1 ZINC000095433672 185363961 /nfs/dbraw/zinc/36/39/61/185363961.db2.gz UMZRHPYFTJACMY-CYBMUJFWSA-N 1 2 322.384 0.590 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000097016351 185397489 /nfs/dbraw/zinc/39/74/89/185397489.db2.gz ZAPULQDBNHIBSJ-ZBFHGGJFSA-N 1 2 311.426 0.655 50 0 DCAALO CN(C)c1cc(CNC(=O)Nc2nccn(C)c2=O)cc[nH+]1 ZINC000095466900 185372171 /nfs/dbraw/zinc/37/21/71/185372171.db2.gz ZRLGUPFHQUIMAD-UHFFFAOYSA-N 1 2 302.338 0.563 50 0 DCAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NC)cc1 ZINC000072174632 191070693 /nfs/dbraw/zinc/07/06/93/191070693.db2.gz IPNNRPYQOFDFGI-AWEZNQCLSA-N 1 2 305.378 0.522 50 0 DCAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NC)cc1 ZINC000072174632 191070696 /nfs/dbraw/zinc/07/06/96/191070696.db2.gz IPNNRPYQOFDFGI-AWEZNQCLSA-N 1 2 305.378 0.522 50 0 DCAALO Cc1nc([C@H]2CCC[N@H+](CC(N)=O)C2)cc(N2CCOCC2)n1 ZINC000072409360 191154471 /nfs/dbraw/zinc/15/44/71/191154471.db2.gz VBHJTKFWXJBAFB-ZDUSSCGKSA-N 1 2 319.409 0.286 50 0 DCAALO Cc1nc([C@H]2CCC[N@@H+](CC(N)=O)C2)cc(N2CCOCC2)n1 ZINC000072409360 191154473 /nfs/dbraw/zinc/15/44/73/191154473.db2.gz VBHJTKFWXJBAFB-ZDUSSCGKSA-N 1 2 319.409 0.286 50 0 DCAALO Cn1c(C[NH+]2CCCC2)nnc1[C@H]1CCCN(C(=O)CCO)C1 ZINC000072479478 191180392 /nfs/dbraw/zinc/18/03/92/191180392.db2.gz KDBOTGJLEOBATD-ZDUSSCGKSA-N 1 2 321.425 0.499 50 0 DCAALO CCOC(=O)[C@H]1CCCN(C(=O)C[N@@H+]2CCOC(C)(C)C2)C1 ZINC000073872111 191350312 /nfs/dbraw/zinc/35/03/12/191350312.db2.gz UAMJFFNDKDRQGF-ZDUSSCGKSA-N 1 2 312.410 0.899 50 0 DCAALO CCOC(=O)[C@H]1CCCN(C(=O)C[N@H+]2CCOC(C)(C)C2)C1 ZINC000073872111 191350315 /nfs/dbraw/zinc/35/03/15/191350315.db2.gz UAMJFFNDKDRQGF-ZDUSSCGKSA-N 1 2 312.410 0.899 50 0 DCAALO C[C@H](Sc1ccccn1)C(=O)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000089478597 192799258 /nfs/dbraw/zinc/79/92/58/192799258.db2.gz MMKXNMGCGGRGMO-QWHCGFSZSA-N 1 2 306.435 0.678 50 0 DCAALO CC(C)Oc1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)nc(N)[nH+]1 ZINC000091441647 193055921 /nfs/dbraw/zinc/05/59/21/193055921.db2.gz AUMRQPCKRRZKIV-PHIMTYICSA-N 1 2 308.382 0.558 50 0 DCAALO CC(C)Oc1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)[nH+]c(N)n1 ZINC000091441647 193055922 /nfs/dbraw/zinc/05/59/22/193055922.db2.gz AUMRQPCKRRZKIV-PHIMTYICSA-N 1 2 308.382 0.558 50 0 DCAALO CCC[C@H]1C[N@H+](CC(N)=O)C[C@@H]1NC(=O)c1c(C)onc1CC ZINC000091548387 193071825 /nfs/dbraw/zinc/07/18/25/193071825.db2.gz GVMVCVJEPRUDPI-AAEUAGOBSA-N 1 2 322.409 0.861 50 0 DCAALO CCC[C@H]1C[N@@H+](CC(N)=O)C[C@@H]1NC(=O)c1c(C)onc1CC ZINC000091548387 193071826 /nfs/dbraw/zinc/07/18/26/193071826.db2.gz GVMVCVJEPRUDPI-AAEUAGOBSA-N 1 2 322.409 0.861 50 0 DCAALO CCOC(=O)[C@@H]([NH3+])CS[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000018143049 182094776 /nfs/dbraw/zinc/09/47/76/182094776.db2.gz PUEJXRMYHGJBIJ-RYUDHWBXSA-N 1 2 322.386 0.942 50 0 DCAALO O=C1C[C@@H]([NH+]2CCN(c3nc4ccccc4s3)CC2)C(=O)N1 ZINC000018271300 182101247 /nfs/dbraw/zinc/10/12/47/182101247.db2.gz UWGCHUFCLBTXLT-LLVKDONJSA-N 1 2 316.386 0.833 50 0 DCAALO COc1cc(C(=O)NCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000019681280 182136150 /nfs/dbraw/zinc/13/61/50/182136150.db2.gz YRDNIFUEZKOCRF-UHFFFAOYSA-N 1 2 324.377 0.774 50 0 DCAALO Cc1cc(C(F)(F)F)nn1CC(=O)NCC[NH+]1CCOCC1 ZINC000019732727 182138964 /nfs/dbraw/zinc/13/89/64/182138964.db2.gz RXFJZYZJUCPHQQ-UHFFFAOYSA-N 1 2 320.315 0.659 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(=O)N(C2CCCCC2)C1 ZINC000019913818 182164391 /nfs/dbraw/zinc/16/43/91/182164391.db2.gz MGJRORWQMJWTHG-CQSZACIVSA-N 1 2 323.437 0.616 50 0 DCAALO COc1cc(C)c(C[NH+]2CCN(C[C@H](O)CO)CC2)cc1OC ZINC000022780793 182334355 /nfs/dbraw/zinc/33/43/55/182334355.db2.gz FVKVSBKVYGIOQT-HNNXBMFYSA-N 1 2 324.421 0.483 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)C(=O)Nc1[nH]nc2ncccc21 ZINC000040286370 183051212 /nfs/dbraw/zinc/05/12/12/183051212.db2.gz CWCIREIBWIMJLR-UHFFFAOYSA-N 1 2 313.321 0.299 50 0 DCAALO CC(C)(CNC(=O)CCNC(=O)c1ccco1)[NH+]1CCOCC1 ZINC000040459626 183069900 /nfs/dbraw/zinc/06/99/00/183069900.db2.gz OFSWKCYEFCWINN-UHFFFAOYSA-N 1 2 323.393 0.627 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000042536256 183281780 /nfs/dbraw/zinc/28/17/80/183281780.db2.gz ASXWVLPQBPUIDP-NEPJUHHUSA-N 1 2 314.411 0.059 50 0 DCAALO CN1CC[NH+](C[C@@H](O)Cn2cnc3sccc3c2=O)CC1 ZINC000058143885 184080851 /nfs/dbraw/zinc/08/08/51/184080851.db2.gz WARNLOYOWUDMSO-LLVKDONJSA-N 1 2 308.407 0.066 50 0 DCAALO CC(C)CNC(=O)C[NH+]1CCC(N(C)S(C)(=O)=O)CC1 ZINC000058291495 184100850 /nfs/dbraw/zinc/10/08/50/184100850.db2.gz HYWZFNNPLFMMKD-UHFFFAOYSA-N 1 2 305.444 0.114 50 0 DCAALO O=C(C[NH2+]Cc1nnc(-c2ccccc2)[nH]1)Nc1cnccn1 ZINC000065382651 184332548 /nfs/dbraw/zinc/33/25/48/184332548.db2.gz FYXBRADSGDDUSA-UHFFFAOYSA-N 1 2 309.333 0.990 50 0 DCAALO CC[C@H](CO)NC(=O)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000065479756 184352666 /nfs/dbraw/zinc/35/26/66/184352666.db2.gz UTRHQEJUKTVPMY-OCCSQVGLSA-N 1 2 317.455 0.264 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(Cc2nnc(C3CC3)n2C)CC1 ZINC000065610788 184373050 /nfs/dbraw/zinc/37/30/50/184373050.db2.gz JPYXQHLCSCJMDQ-UHFFFAOYSA-N 1 2 315.425 0.744 50 0 DCAALO CCOc1ccc(C(=O)N2CCC[N@H+](CC(N)=O)CC2)cn1 ZINC000065539040 184363460 /nfs/dbraw/zinc/36/34/60/184363460.db2.gz RYFMRTVJZUTVDK-UHFFFAOYSA-N 1 2 306.366 0.114 50 0 DCAALO CCOc1ccc(C(=O)N2CCC[N@@H+](CC(N)=O)CC2)cn1 ZINC000065539040 184363461 /nfs/dbraw/zinc/36/34/61/184363461.db2.gz RYFMRTVJZUTVDK-UHFFFAOYSA-N 1 2 306.366 0.114 50 0 DCAALO c1cnn(CC[N@@H+]2CCc3ncnc(N4CCOCC4)c3C2)c1 ZINC000065543189 184363864 /nfs/dbraw/zinc/36/38/64/184363864.db2.gz JPWJOKWKVLVNKK-UHFFFAOYSA-N 1 2 314.393 0.568 50 0 DCAALO c1cnn(CC[N@H+]2CCc3ncnc(N4CCOCC4)c3C2)c1 ZINC000065543189 184363866 /nfs/dbraw/zinc/36/38/66/184363866.db2.gz JPWJOKWKVLVNKK-UHFFFAOYSA-N 1 2 314.393 0.568 50 0 DCAALO O=C(Cn1ncc2ccccc2c1=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000065593292 184370553 /nfs/dbraw/zinc/37/05/53/184370553.db2.gz VPNTYLPNQSZVDV-ZDUSSCGKSA-N 1 2 323.356 0.724 50 0 DCAALO C[C@@H](CNC(=O)CN1CCc2sccc2C1)[NH+]1CCOCC1 ZINC000065611569 184373870 /nfs/dbraw/zinc/37/38/70/184373870.db2.gz IXWIWMWXIXZSFO-ZDUSSCGKSA-N 1 2 323.462 0.943 50 0 DCAALO CCc1nsc(NC2CC[NH+]([C@@H]3CCN(C)C3=O)CC2)n1 ZINC000521398546 257234526 /nfs/dbraw/zinc/23/45/26/257234526.db2.gz NCXIUUJBDGNSOE-LLVKDONJSA-N 1 2 309.439 0.629 50 0 DCAALO CNS(=O)(=O)C[C@@H]1CCC[N@@H+]1Cc1occc1C(=O)OC ZINC000075105063 257271254 /nfs/dbraw/zinc/27/12/54/257271254.db2.gz JNLWCDOWIWOFDJ-JTQLQIEISA-N 1 2 316.379 0.580 50 0 DCAALO CNS(=O)(=O)C[C@@H]1CCC[N@H+]1Cc1occc1C(=O)OC ZINC000075105063 257271256 /nfs/dbraw/zinc/27/12/56/257271256.db2.gz JNLWCDOWIWOFDJ-JTQLQIEISA-N 1 2 316.379 0.580 50 0 DCAALO C[C@@H](C(=O)N1CCCC[C@H]1Cn1cccn1)[NH+]1CCOCC1 ZINC000071865418 184875222 /nfs/dbraw/zinc/87/52/22/184875222.db2.gz YIWPISJRTFORBK-GJZGRUSLSA-N 1 2 306.410 0.985 50 0 DCAALO O=C(CCNc1ncnc2nc[nH]c21)NCCCn1cc[nH+]c1 ZINC000012323706 395687367 /nfs/dbraw/zinc/68/73/67/395687367.db2.gz PNXSCADVSANWMX-UHFFFAOYSA-N 1 2 314.353 0.558 50 0 DCAALO O=C(c1cnccn1)N1CC[NH+](C[C@H](O)c2ccco2)CC1 ZINC000085436776 395700509 /nfs/dbraw/zinc/70/05/09/395700509.db2.gz OTFZUBYCLPZQIH-ZDUSSCGKSA-N 1 2 302.334 0.561 50 0 DCAALO CCCCN(C)S(=O)(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000032825632 395713918 /nfs/dbraw/zinc/71/39/18/395713918.db2.gz UMXJLQIPTRPUKT-UHFFFAOYSA-N 1 2 307.460 0.664 50 0 DCAALO C[C@@H](c1ccccc1)[N@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000036447639 395723172 /nfs/dbraw/zinc/72/31/72/395723172.db2.gz QJXCRKWVKDHAMG-JSGCOSHPSA-N 1 2 310.419 0.983 50 0 DCAALO C[C@@H](c1ccccc1)[N@@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000036447639 395723177 /nfs/dbraw/zinc/72/31/77/395723177.db2.gz QJXCRKWVKDHAMG-JSGCOSHPSA-N 1 2 310.419 0.983 50 0 DCAALO COC[C@@H](C)NC(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000027334163 395694811 /nfs/dbraw/zinc/69/48/11/395694811.db2.gz FGRUKLCFTQOSSI-GFCCVEGCSA-N 1 2 308.382 0.752 50 0 DCAALO CCS(=O)(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000038590862 395732204 /nfs/dbraw/zinc/73/22/04/395732204.db2.gz HDKKDHOJYQHZDF-UHFFFAOYSA-N 1 2 315.414 0.887 50 0 DCAALO COc1ccccc1CNC(=O)[C@@H](C)[NH+]1CCN(C(C)=O)CC1 ZINC000037191892 395726248 /nfs/dbraw/zinc/72/62/48/395726248.db2.gz VVBFWDGYBFSSJC-CYBMUJFWSA-N 1 2 319.405 0.864 50 0 DCAALO CCN(CCO)c1nc(N2CCCC2)[nH+]c(N2CCCC2)n1 ZINC000096453167 395753791 /nfs/dbraw/zinc/75/37/91/395753791.db2.gz LXBFDLBPCJKALM-UHFFFAOYSA-N 1 2 306.414 0.891 50 0 DCAALO CCN(CCO)c1nc(N2CCCC2)nc(N2CCCC2)[nH+]1 ZINC000096453167 395753793 /nfs/dbraw/zinc/75/37/93/395753793.db2.gz LXBFDLBPCJKALM-UHFFFAOYSA-N 1 2 306.414 0.891 50 0 DCAALO CC1(C)CN(CC(F)(F)F)CC[N@@H+]1CC(=O)N1CCOCC1 ZINC000096492550 395754440 /nfs/dbraw/zinc/75/44/40/395754440.db2.gz XVSSUDNATXZLGR-UHFFFAOYSA-N 1 2 323.359 0.804 50 0 DCAALO CC1(C)CN(CC(F)(F)F)CC[N@H+]1CC(=O)N1CCOCC1 ZINC000096492550 395754442 /nfs/dbraw/zinc/75/44/42/395754442.db2.gz XVSSUDNATXZLGR-UHFFFAOYSA-N 1 2 323.359 0.804 50 0 DCAALO COCCNC(=O)C(=O)NCC1CCN(c2cccc[nH+]2)CC1 ZINC000043941335 395754996 /nfs/dbraw/zinc/75/49/96/395754996.db2.gz SGTBMLDODMOUAT-UHFFFAOYSA-N 1 2 320.393 0.177 50 0 DCAALO CC(C)C(=O)N1CCN(c2[nH+]cnc3c2cnn3CCO)CC1 ZINC000097200262 395755660 /nfs/dbraw/zinc/75/56/60/395755660.db2.gz KOBODUQWHVWNEE-UHFFFAOYSA-N 1 2 318.381 0.123 50 0 DCAALO O=S(=O)(NCCN1CCn2cc[nH+]c2C1)c1ccccc1 ZINC000097201139 395756123 /nfs/dbraw/zinc/75/61/23/395756123.db2.gz UXGCMIIQGDNMOP-UHFFFAOYSA-N 1 2 306.391 0.677 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1ccc2c(c1)OCC(=O)N2 ZINC000046885527 395782200 /nfs/dbraw/zinc/78/22/00/395782200.db2.gz ZCRKRWORLXDBDW-LLVKDONJSA-N 1 2 319.361 0.468 50 0 DCAALO Cc1csc(=O)n1CCC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000046888816 395782381 /nfs/dbraw/zinc/78/23/81/395782381.db2.gz AVWFRAHTBRZSIG-NSHDSACASA-N 1 2 313.423 0.445 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)Cn1ccc(C(F)(F)F)n1 ZINC000046884970 395782397 /nfs/dbraw/zinc/78/23/97/395782397.db2.gz OMQMVLFVLHCSRS-SNVBAGLBSA-N 1 2 320.315 0.739 50 0 DCAALO C[C@@H]1C[N@@H+](CCN(C)S(=O)(=O)c2cccnc2)C[C@H](C)O1 ZINC000194024701 395786171 /nfs/dbraw/zinc/78/61/71/395786171.db2.gz RDSZKPHGRQYGSJ-BETUJISGSA-N 1 2 313.423 0.811 50 0 DCAALO C[C@@H]1C[N@H+](CCN(C)S(=O)(=O)c2cccnc2)C[C@H](C)O1 ZINC000194024701 395786175 /nfs/dbraw/zinc/78/61/75/395786175.db2.gz RDSZKPHGRQYGSJ-BETUJISGSA-N 1 2 313.423 0.811 50 0 DCAALO Cc1c[nH]c(CN2CCN(C(=O)CC3CCC3)C[C@H](O)C2)[nH+]1 ZINC000097572257 395759518 /nfs/dbraw/zinc/75/95/18/395759518.db2.gz AFCROVBLRJWERG-CQSZACIVSA-N 1 2 306.410 0.913 50 0 DCAALO Cc1c[nH]c(CN2CCN(C(=O)c3ccc[nH]3)C[C@@H](O)C2)[nH+]1 ZINC000097681793 395760049 /nfs/dbraw/zinc/76/00/49/395760049.db2.gz PGNGRTGGRCIERS-LBPRGKRZSA-N 1 2 303.366 0.365 50 0 DCAALO COc1ccc(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)cc1C ZINC000220275331 395847930 /nfs/dbraw/zinc/84/79/30/395847930.db2.gz JPIHZRNJQKJHFW-GJZGRUSLSA-N 1 2 320.389 0.521 50 0 DCAALO CC[C@@H](O)c1cc2n(n1)CCN(c1cc(OC)[nH+]c(N)n1)C2 ZINC000220584988 395848379 /nfs/dbraw/zinc/84/83/79/395848379.db2.gz ARGHJVWMGQPUQJ-LLVKDONJSA-N 1 2 304.354 0.728 50 0 DCAALO CC[C@@H](O)c1cc2n(n1)CCN(c1cc(OC)nc(N)[nH+]1)C2 ZINC000220584988 395848383 /nfs/dbraw/zinc/84/83/83/395848383.db2.gz ARGHJVWMGQPUQJ-LLVKDONJSA-N 1 2 304.354 0.728 50 0 DCAALO Cn1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1=O ZINC000051506706 395851500 /nfs/dbraw/zinc/85/15/00/395851500.db2.gz JXESHCZZJSYKOX-AWEZNQCLSA-N 1 2 305.378 0.209 50 0 DCAALO CC(C)C(=O)N1CC[NH+](CCCN2C(=O)NC(C)(C)C2=O)CC1 ZINC000051594011 395852165 /nfs/dbraw/zinc/85/21/65/395852165.db2.gz COSCDNGSSRRXBS-UHFFFAOYSA-N 1 2 324.425 0.507 50 0 DCAALO CCc1nnc(SCC(=O)NCC[NH+]2CCC(O)CC2)[nH]1 ZINC000223846041 395856727 /nfs/dbraw/zinc/85/67/27/395856727.db2.gz FTSFSVXLNMJTGR-UHFFFAOYSA-N 1 2 313.427 0.032 50 0 DCAALO CCc1nc(SCC(=O)NCC[NH+]2CCC(O)CC2)n[nH]1 ZINC000223846041 395856732 /nfs/dbraw/zinc/85/67/32/395856732.db2.gz FTSFSVXLNMJTGR-UHFFFAOYSA-N 1 2 313.427 0.032 50 0 DCAALO CCc1n[nH]c(SCC(=O)NCC[NH+]2CCC(O)CC2)n1 ZINC000223846041 395856735 /nfs/dbraw/zinc/85/67/35/395856735.db2.gz FTSFSVXLNMJTGR-UHFFFAOYSA-N 1 2 313.427 0.032 50 0 DCAALO CN(C)c1nc(N)nc(CN2CC[NH+](Cc3ccco3)CC2)n1 ZINC000053813813 395889799 /nfs/dbraw/zinc/88/97/99/395889799.db2.gz VBEWDZUTASXIEP-UHFFFAOYSA-N 1 2 317.397 0.431 50 0 DCAALO O=C(C[N@@H+]1CCCN(C(=O)c2ccoc2)CC1)N1CCOCC1 ZINC000055060101 395910623 /nfs/dbraw/zinc/91/06/23/395910623.db2.gz MRJRGPYMEMBBCR-UHFFFAOYSA-N 1 2 321.377 0.286 50 0 DCAALO O=C(C[N@H+]1CCCN(C(=O)c2ccoc2)CC1)N1CCOCC1 ZINC000055060101 395910626 /nfs/dbraw/zinc/91/06/26/395910626.db2.gz MRJRGPYMEMBBCR-UHFFFAOYSA-N 1 2 321.377 0.286 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)c(F)c1 ZINC000229499252 395874649 /nfs/dbraw/zinc/87/46/49/395874649.db2.gz HIGJVYURWLLGRM-IUODEOHRSA-N 1 2 324.331 0.991 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)c(F)c1 ZINC000229499252 395874650 /nfs/dbraw/zinc/87/46/50/395874650.db2.gz HIGJVYURWLLGRM-IUODEOHRSA-N 1 2 324.331 0.991 50 0 DCAALO Cc1noc([C@H](C)[N@@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000229825864 395876155 /nfs/dbraw/zinc/87/61/55/395876155.db2.gz MEPKGGHBKYYOGE-XPTSAGLGSA-N 1 2 307.354 0.844 50 0 DCAALO Cc1noc([C@H](C)[N@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000229825864 395876158 /nfs/dbraw/zinc/87/61/58/395876158.db2.gz MEPKGGHBKYYOGE-XPTSAGLGSA-N 1 2 307.354 0.844 50 0 DCAALO CCCOc1ccc(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)cn1 ZINC000065267555 395991934 /nfs/dbraw/zinc/99/19/34/395991934.db2.gz VONBJVMXIPVTCT-ZDUSSCGKSA-N 1 2 313.423 0.994 50 0 DCAALO CCCOc1ccc(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)cn1 ZINC000065267555 395991937 /nfs/dbraw/zinc/99/19/37/395991937.db2.gz VONBJVMXIPVTCT-ZDUSSCGKSA-N 1 2 313.423 0.994 50 0 DCAALO Cc1cc(=O)n(CC[NH+]2CCOCC2)c(N2CCSCC2)n1 ZINC000065307439 395992001 /nfs/dbraw/zinc/99/20/01/395992001.db2.gz RQHCGZZAVYTHPQ-UHFFFAOYSA-N 1 2 324.450 0.437 50 0 DCAALO CCS(=O)(=O)c1ccc(N2CC[N@H+](CCO)[C@H](C)C2)cc1 ZINC000252527765 396022479 /nfs/dbraw/zinc/02/24/79/396022479.db2.gz DHVHZRQIMDTHHD-CYBMUJFWSA-N 1 2 312.435 0.983 50 0 DCAALO CCS(=O)(=O)c1ccc(N2CC[N@@H+](CCO)[C@H](C)C2)cc1 ZINC000252527765 396022482 /nfs/dbraw/zinc/02/24/82/396022482.db2.gz DHVHZRQIMDTHHD-CYBMUJFWSA-N 1 2 312.435 0.983 50 0 DCAALO Cc1nc([C@@H]2CCC[N@H+](CCn3c(=O)cc(C)[nH]c3=O)C2)n[nH]1 ZINC000253536390 396029370 /nfs/dbraw/zinc/02/93/70/396029370.db2.gz DRNUSLZTLNFAFO-GFCCVEGCSA-N 1 2 318.381 0.563 50 0 DCAALO Cc1nc([C@@H]2CCC[N@@H+](CCn3c(=O)cc(C)[nH]c3=O)C2)n[nH]1 ZINC000253536390 396029373 /nfs/dbraw/zinc/02/93/73/396029373.db2.gz DRNUSLZTLNFAFO-GFCCVEGCSA-N 1 2 318.381 0.563 50 0 DCAALO O=C(N[C@@H]1C[N@@H+](Cc2ccncc2F)C[C@H]1CO)C1CCC1 ZINC000257197245 396036194 /nfs/dbraw/zinc/03/61/94/396036194.db2.gz ZSNVREPGOAONEP-DZGCQCFKSA-N 1 2 307.369 0.930 50 0 DCAALO O=C(N[C@@H]1C[N@H+](Cc2ccncc2F)C[C@H]1CO)C1CCC1 ZINC000257197245 396036199 /nfs/dbraw/zinc/03/61/99/396036199.db2.gz ZSNVREPGOAONEP-DZGCQCFKSA-N 1 2 307.369 0.930 50 0 DCAALO C[N@@H+]1CCC[C@@H]1c1nc(C2CN(C(=O)c3cnccn3)C2)no1 ZINC000169786784 396092538 /nfs/dbraw/zinc/09/25/38/396092538.db2.gz DQJSHFJRIZZOFP-GFCCVEGCSA-N 1 2 314.349 0.866 50 0 DCAALO C[N@H+]1CCC[C@@H]1c1nc(C2CN(C(=O)c3cnccn3)C2)no1 ZINC000169786784 396092540 /nfs/dbraw/zinc/09/25/40/396092540.db2.gz DQJSHFJRIZZOFP-GFCCVEGCSA-N 1 2 314.349 0.866 50 0 DCAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CCC(=O)N2)CC1 ZINC000069950402 396096493 /nfs/dbraw/zinc/09/64/93/396096493.db2.gz WGJVOKZBEITSDC-CQSZACIVSA-N 1 2 317.389 0.618 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)Nc2nnc(C3CC3)s2)CC1 ZINC000071820794 396116052 /nfs/dbraw/zinc/11/60/52/396116052.db2.gz ZEHJFRXCGNEYRM-UHFFFAOYSA-N 1 2 324.410 0.440 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)Nc2nnc(C3CC3)s2)CC1 ZINC000071820794 396116055 /nfs/dbraw/zinc/11/60/55/396116055.db2.gz ZEHJFRXCGNEYRM-UHFFFAOYSA-N 1 2 324.410 0.440 50 0 DCAALO CC1(C)NC(=O)N(CCN2CCc3c([nH+]cn3C3CC3)C2)C1=O ZINC000071878901 396122678 /nfs/dbraw/zinc/12/26/78/396122678.db2.gz XVAJHONEUDYLNA-UHFFFAOYSA-N 1 2 317.393 0.907 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1cccc(F)c1 ZINC000072253389 396127284 /nfs/dbraw/zinc/12/72/84/396127284.db2.gz LGJGNHDFNJZDTB-LSDHHAIUSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1cccc(F)c1 ZINC000072253389 396127288 /nfs/dbraw/zinc/12/72/88/396127288.db2.gz LGJGNHDFNJZDTB-LSDHHAIUSA-N 1 2 306.341 0.852 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)COCc1nc(C)no1)C2 ZINC000072284664 396129829 /nfs/dbraw/zinc/12/98/29/396129829.db2.gz AABVMYVYVSAMOJ-NSHDSACASA-N 1 2 305.338 0.531 50 0 DCAALO O=c1onc(-c2ncccn2)n1Cc1ccc(-n2cc[nH+]c2)nc1 ZINC000072312959 396131410 /nfs/dbraw/zinc/13/14/10/396131410.db2.gz NTKLUYDIBKFMOB-UHFFFAOYSA-N 1 2 321.300 0.922 50 0 DCAALO Cc1cc(C)n(C[C@@H]2C[N@H+](CCN3CCCC3=O)CCO2)n1 ZINC000069393490 396077129 /nfs/dbraw/zinc/07/71/29/396077129.db2.gz FRJSFKYIGVIKST-HNNXBMFYSA-N 1 2 306.410 0.823 50 0 DCAALO Cc1cc(C)n(C[C@@H]2C[N@@H+](CCN3CCCC3=O)CCO2)n1 ZINC000069393490 396077133 /nfs/dbraw/zinc/07/71/33/396077133.db2.gz FRJSFKYIGVIKST-HNNXBMFYSA-N 1 2 306.410 0.823 50 0 DCAALO NC(=O)[C@H]1CCC[N@@H+]1Cc1nc(-c2ccc3c(c2)OCO3)no1 ZINC000069557543 396082947 /nfs/dbraw/zinc/08/29/47/396082947.db2.gz PHBJOQNIEXWREX-SNVBAGLBSA-N 1 2 316.317 0.915 50 0 DCAALO NC(=O)[C@H]1CCC[N@H+]1Cc1nc(-c2ccc3c(c2)OCO3)no1 ZINC000069557543 396082949 /nfs/dbraw/zinc/08/29/49/396082949.db2.gz PHBJOQNIEXWREX-SNVBAGLBSA-N 1 2 316.317 0.915 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN([C@H](C)c3nc(C)no3)C[C@@H]2C)CC1 ZINC000076055549 396195113 /nfs/dbraw/zinc/19/51/13/396195113.db2.gz ZZLMRJKDPZXNCX-YWPYICTPSA-N 1 2 321.425 0.923 50 0 DCAALO NC(=O)c1cc([C@@H]2CCC[N@H+](Cc3nnnn3C3CC3)C2)n[nH]1 ZINC000076060259 396195741 /nfs/dbraw/zinc/19/57/41/396195741.db2.gz GWMSHWNXGFBLHD-SECBINFHSA-N 1 2 316.369 0.210 50 0 DCAALO NC(=O)c1cc([C@@H]2CCC[N@@H+](Cc3nnnn3C3CC3)C2)n[nH]1 ZINC000076060259 396195742 /nfs/dbraw/zinc/19/57/42/396195742.db2.gz GWMSHWNXGFBLHD-SECBINFHSA-N 1 2 316.369 0.210 50 0 DCAALO NC(=O)c1ccc(C[N@@H+]2CCCC[C@H]2c2nc(=O)[nH][nH]2)cc1 ZINC000289433531 396460106 /nfs/dbraw/zinc/46/01/06/396460106.db2.gz VVZNURXBLPNCQB-LBPRGKRZSA-N 1 2 301.350 0.924 50 0 DCAALO NC(=O)c1ccc(C[N@H+]2CCCC[C@H]2c2nc(=O)[nH][nH]2)cc1 ZINC000289433531 396460108 /nfs/dbraw/zinc/46/01/08/396460108.db2.gz VVZNURXBLPNCQB-LBPRGKRZSA-N 1 2 301.350 0.924 50 0 DCAALO Cc1noc(CN2CCN(c3nc[nH+]c(N)c3Cl)CC2)n1 ZINC000302897708 396723993 /nfs/dbraw/zinc/72/39/93/396723993.db2.gz PLYOWFHAWGPPAN-UHFFFAOYSA-N 1 2 309.761 0.726 50 0 DCAALO Cc1[nH]c(CN2CCN(S(=O)(=O)NC(C)C)CC2)[nH+]c1C ZINC000630092818 396938939 /nfs/dbraw/zinc/93/89/39/396938939.db2.gz GBCPFRGQTFETAL-UHFFFAOYSA-N 1 2 315.443 0.387 50 0 DCAALO CS(=O)(=O)NCC[C@@H]1CCCC[N@@H+]1Cc1cnns1 ZINC000330366017 159162963 /nfs/dbraw/zinc/16/29/63/159162963.db2.gz VUZCFZXDHCUYCQ-JTQLQIEISA-N 1 2 304.441 0.832 50 0 DCAALO CS(=O)(=O)NCC[C@@H]1CCCC[N@H+]1Cc1cnns1 ZINC000330366017 159162964 /nfs/dbraw/zinc/16/29/64/159162964.db2.gz VUZCFZXDHCUYCQ-JTQLQIEISA-N 1 2 304.441 0.832 50 0 DCAALO COc1ccc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c(OC)c1 ZINC000007435785 415141823 /nfs/dbraw/zinc/14/18/23/415141823.db2.gz CTIBNWQPINEZQA-UHFFFAOYSA-N 1 2 321.377 0.840 50 0 DCAALO Cc1noc(CN2CC[NH+](CCNC(=O)c3ccco3)CC2)n1 ZINC000027282740 415169243 /nfs/dbraw/zinc/16/92/43/415169243.db2.gz QRJAOVCOGAJJOR-UHFFFAOYSA-N 1 2 319.365 0.519 50 0 DCAALO CCOc1ncccc1C(=O)NCC[NH+]1CCN(C(C)=O)CC1 ZINC000044936572 415234930 /nfs/dbraw/zinc/23/49/30/415234930.db2.gz XNDAYAXQOUTGSS-UHFFFAOYSA-N 1 2 320.393 0.374 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)NCc1cccnc1N(C)C ZINC000044954703 415237356 /nfs/dbraw/zinc/23/73/56/415237356.db2.gz NXMVRRHHTCMSMS-CYBMUJFWSA-N 1 2 321.425 0.668 50 0 DCAALO CC(C)(C)c1nc(CN2CC[NH+](CC(=O)NC3CC3)CC2)no1 ZINC000046037699 415253496 /nfs/dbraw/zinc/25/34/96/415253496.db2.gz JNOAFTJATJLISZ-UHFFFAOYSA-N 1 2 321.425 0.763 50 0 DCAALO c1nc2c(ncnc2NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)[nH]1 ZINC000047510567 415271144 /nfs/dbraw/zinc/27/11/44/415271144.db2.gz UCCKPBDLGITFEN-RYUDHWBXSA-N 1 2 318.381 0.502 50 0 DCAALO CCn1c(N)c(C(=O)C[N@H+](C)Cc2ccsc2)c(=O)[nH]c1=O ZINC000044869543 415229181 /nfs/dbraw/zinc/22/91/81/415229181.db2.gz CXSJZBFGFHORSS-UHFFFAOYSA-N 1 2 322.390 0.515 50 0 DCAALO CCn1c(N)c(C(=O)C[N@@H+](C)Cc2ccsc2)c(=O)[nH]c1=O ZINC000044869543 415229185 /nfs/dbraw/zinc/22/91/85/415229185.db2.gz CXSJZBFGFHORSS-UHFFFAOYSA-N 1 2 322.390 0.515 50 0 DCAALO NC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)NCCOc1ccccc1 ZINC000044871318 415229906 /nfs/dbraw/zinc/22/99/06/415229906.db2.gz UMTHWDIEHMWJMJ-AWEZNQCLSA-N 1 2 305.378 0.521 50 0 DCAALO NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)NCCOc1ccccc1 ZINC000044871318 415229909 /nfs/dbraw/zinc/22/99/09/415229909.db2.gz UMTHWDIEHMWJMJ-AWEZNQCLSA-N 1 2 305.378 0.521 50 0 DCAALO COc1ccccc1CNC(=O)C[N@@H+]1CCN2C(=O)NC[C@H]2C1 ZINC000075105991 415435373 /nfs/dbraw/zinc/43/53/73/415435373.db2.gz DPMVLDBPKIKDNI-ZDUSSCGKSA-N 1 2 318.377 0.021 50 0 DCAALO COc1ccccc1CNC(=O)C[N@H+]1CCN2C(=O)NC[C@H]2C1 ZINC000075105991 415435378 /nfs/dbraw/zinc/43/53/78/415435378.db2.gz DPMVLDBPKIKDNI-ZDUSSCGKSA-N 1 2 318.377 0.021 50 0 DCAALO Cc1nn(C)c(Cl)c1C[N@@H+]1CCC[C@H]1CS(N)(=O)=O ZINC000095972558 415568256 /nfs/dbraw/zinc/56/82/56/415568256.db2.gz ZCBFBICFSMPUAK-VIFPVBQESA-N 1 2 306.819 0.635 50 0 DCAALO Cc1nn(C)c(Cl)c1C[N@H+]1CCC[C@H]1CS(N)(=O)=O ZINC000095972558 415568259 /nfs/dbraw/zinc/56/82/59/415568259.db2.gz ZCBFBICFSMPUAK-VIFPVBQESA-N 1 2 306.819 0.635 50 0 DCAALO CNC(=O)[C@H]1C[N@H+](Cc2ccc(N3CCCC3)nc2)CCO1 ZINC000097081619 415579940 /nfs/dbraw/zinc/57/99/40/415579940.db2.gz WZCLRHWWEJCPNO-CQSZACIVSA-N 1 2 304.394 0.629 50 0 DCAALO CNC(=O)[C@H]1C[N@@H+](Cc2ccc(N3CCCC3)nc2)CCO1 ZINC000097081619 415579946 /nfs/dbraw/zinc/57/99/46/415579946.db2.gz WZCLRHWWEJCPNO-CQSZACIVSA-N 1 2 304.394 0.629 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1cnc3ccccn3c1=O)C2 ZINC000097198544 415588001 /nfs/dbraw/zinc/58/80/01/415588001.db2.gz PYBRQROJWKHZCX-GFCCVEGCSA-N 1 2 323.356 0.944 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3cccn3)cc2)C[NH2+]1 ZINC000299796193 416070576 /nfs/dbraw/zinc/07/05/76/416070576.db2.gz NMEHYSPHVPZJFO-JSGCOSHPSA-N 1 2 314.345 0.506 50 0 DCAALO Cc1c[nH]c(C(=O)N[C@@H]2CC[N@H+](Cc3cscn3)C[C@H]2O)n1 ZINC000299797914 416071343 /nfs/dbraw/zinc/07/13/43/416071343.db2.gz OUDHBMVMZMVCCL-VXGBXAGGSA-N 1 2 321.406 0.540 50 0 DCAALO Cc1c[nH]c(C(=O)N[C@@H]2CC[N@@H+](Cc3cscn3)C[C@H]2O)n1 ZINC000299797914 416071346 /nfs/dbraw/zinc/07/13/46/416071346.db2.gz OUDHBMVMZMVCCL-VXGBXAGGSA-N 1 2 321.406 0.540 50 0 DCAALO Cn1nc(CO)c2c1CCN(CC(C)(C)[NH+]1CCOCC1)C2 ZINC000216541807 416327401 /nfs/dbraw/zinc/32/74/01/416327401.db2.gz BOHYBSYMNCQDOS-UHFFFAOYSA-N 1 2 308.426 0.381 50 0 DCAALO O=C(Nc1cc(Br)c[nH]c1=O)[C@H]1COCC[NH2+]1 ZINC000238115381 416329876 /nfs/dbraw/zinc/32/98/76/416329876.db2.gz LXMPJSBCYSEONV-MRVPVSSYSA-N 1 2 302.128 0.477 50 0 DCAALO Nc1n[nH]c(CCNC(=O)[C@@H]2CCCN(c3cccc[nH+]3)C2)n1 ZINC000534654348 416505857 /nfs/dbraw/zinc/50/58/57/416505857.db2.gz DRGHIIKGNGDGOQ-LLVKDONJSA-N 1 2 315.381 0.357 50 0 DCAALO CC(C)[C@@H](NC(=O)c1cnc2nc[nH]n2c1=O)c1[nH+]ccn1C ZINC000534651661 334312188 /nfs/dbraw/zinc/31/21/88/334312188.db2.gz KJYWBKXIFOUJEH-SNVBAGLBSA-N 1 2 315.337 0.278 50 0 DCAALO CCCn1cc(C[N@@H+]2CC[C@H](S(=O)(=O)NCC)C2)cn1 ZINC000097235462 337382386 /nfs/dbraw/zinc/38/23/86/337382386.db2.gz IZEUDPCSVUVESZ-ZDUSSCGKSA-N 1 2 300.428 0.807 50 0 DCAALO CCCn1cc(C[N@H+]2CC[C@H](S(=O)(=O)NCC)C2)cn1 ZINC000097235462 337382387 /nfs/dbraw/zinc/38/23/87/337382387.db2.gz IZEUDPCSVUVESZ-ZDUSSCGKSA-N 1 2 300.428 0.807 50 0 DCAALO Cc1ccc(C)c(S(=O)(=O)N2CC[N@@H+](C)[C@H](CCO)C2)c1 ZINC000670433739 547088497 /nfs/dbraw/zinc/08/84/97/547088497.db2.gz HVOQTMPOYXIGKQ-CQSZACIVSA-N 1 2 312.435 0.991 50 0 DCAALO Cc1ccc(C)c(S(=O)(=O)N2CC[N@H+](C)[C@H](CCO)C2)c1 ZINC000670433739 547088503 /nfs/dbraw/zinc/08/85/03/547088503.db2.gz HVOQTMPOYXIGKQ-CQSZACIVSA-N 1 2 312.435 0.991 50 0 DCAALO O=C(NCCc1ccc[nH]1)c1coc(C[N@H+]2CC[C@H](O)C2)n1 ZINC000685941755 548747065 /nfs/dbraw/zinc/74/70/65/548747065.db2.gz HZTVYUNFXBFRMS-LBPRGKRZSA-N 1 2 304.350 0.542 50 0 DCAALO O=C(NCCc1ccc[nH]1)c1coc(C[N@@H+]2CC[C@H](O)C2)n1 ZINC000685941755 548747069 /nfs/dbraw/zinc/74/70/69/548747069.db2.gz HZTVYUNFXBFRMS-LBPRGKRZSA-N 1 2 304.350 0.542 50 0 DCAALO COCCN1CCC[C@]2(CC[N@H+](Cc3noc(C)n3)C2)C1=O ZINC000091738279 657888267 /nfs/dbraw/zinc/88/82/67/657888267.db2.gz TYMVQQAUSCFAHX-OAHLLOKOSA-N 1 2 308.382 0.839 50 0 DCAALO COCCN1CCC[C@]2(CC[N@@H+](Cc3noc(C)n3)C2)C1=O ZINC000091738279 657888270 /nfs/dbraw/zinc/88/82/70/657888270.db2.gz TYMVQQAUSCFAHX-OAHLLOKOSA-N 1 2 308.382 0.839 50 0 DCAALO CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1Cc2cnc(C)cc2C1 ZINC000299775016 659642573 /nfs/dbraw/zinc/64/25/73/659642573.db2.gz KMQPEARTMWCWOV-CQSZACIVSA-N 1 2 302.378 0.443 50 0 DCAALO CC[N@H+]1CCNC(=O)[C@H]1CC(=O)N1Cc2cnc(C)cc2C1 ZINC000299775016 659642577 /nfs/dbraw/zinc/64/25/77/659642577.db2.gz KMQPEARTMWCWOV-CQSZACIVSA-N 1 2 302.378 0.443 50 0 DCAALO Cc1noc(C[NH+]2CCC(CNC(=O)Cn3cccn3)CC2)n1 ZINC000952971835 685599804 /nfs/dbraw/zinc/59/98/04/685599804.db2.gz YJMANKWVPAXUPC-UHFFFAOYSA-N 1 2 318.381 0.603 50 0 DCAALO Cc1cc(C[C@@H]2C[N@H+](Cc3nncn3C(C)C)C[C@@H]2O)[nH]n1 ZINC001704303443 1179966240 /nfs/dbraw/zinc/96/62/40/1179966240.db2.gz YRWZRZYSZBECTD-OCCSQVGLSA-N 1 2 304.398 0.926 50 0 DCAALO Cc1cc(C[C@@H]2C[N@@H+](Cc3nncn3C(C)C)C[C@@H]2O)[nH]n1 ZINC001704303443 1179966242 /nfs/dbraw/zinc/96/62/42/1179966242.db2.gz YRWZRZYSZBECTD-OCCSQVGLSA-N 1 2 304.398 0.926 50 0 DCAALO Cc1cc(C[C@@H]2C[N@H+](Cc3nncn3C(C)C)C[C@@H]2O)n[nH]1 ZINC001704303443 1179966246 /nfs/dbraw/zinc/96/62/46/1179966246.db2.gz YRWZRZYSZBECTD-OCCSQVGLSA-N 1 2 304.398 0.926 50 0 DCAALO Cc1cc(C[C@@H]2C[N@@H+](Cc3nncn3C(C)C)C[C@@H]2O)n[nH]1 ZINC001704303443 1179966250 /nfs/dbraw/zinc/96/62/50/1179966250.db2.gz YRWZRZYSZBECTD-OCCSQVGLSA-N 1 2 304.398 0.926 50 0 DCAALO [NH3+]Cc1nc(C(=O)NCc2csc(-c3cnccn3)n2)co1 ZINC000827479870 758864505 /nfs/dbraw/zinc/86/45/05/758864505.db2.gz ZIPYMSUCUAASSY-UHFFFAOYSA-N 1 2 316.346 0.977 50 0 DCAALO Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCC1(Cn2cc[nH+]c2)CC1 ZINC000827847757 758892180 /nfs/dbraw/zinc/89/21/80/758892180.db2.gz IVWDACXWDWRMEL-UHFFFAOYSA-N 1 2 317.349 0.532 50 0 DCAALO CCCC[C@@H]1C(=O)N(C)CC[N@H+]1CCCS(=O)(=O)N(C)C ZINC001506399125 1017253629 /nfs/dbraw/zinc/25/36/29/1017253629.db2.gz ARCVSVZIZIRHHX-CYBMUJFWSA-N 1 2 319.471 0.601 50 0 DCAALO CCCC[C@@H]1C(=O)N(C)CC[N@@H+]1CCCS(=O)(=O)N(C)C ZINC001506399125 1017253634 /nfs/dbraw/zinc/25/36/34/1017253634.db2.gz ARCVSVZIZIRHHX-CYBMUJFWSA-N 1 2 319.471 0.601 50 0 DCAALO C[C@H](C(=O)NCCc1c[nH+]c[nH]1)n1nnc2ccccc2c1=O ZINC000095480230 185373642 /nfs/dbraw/zinc/37/36/42/185373642.db2.gz LUHZVULGORVFIX-SNVBAGLBSA-N 1 2 312.333 0.435 50 0 DCAALO C[C@H](C(=O)NCCc1c[nH]c[nH+]1)n1nnc2ccccc2c1=O ZINC000095480230 185373643 /nfs/dbraw/zinc/37/36/43/185373643.db2.gz LUHZVULGORVFIX-SNVBAGLBSA-N 1 2 312.333 0.435 50 0 DCAALO O=C(c1ncoc1C1CC1)N1CC[NH+](CCn2cncn2)CC1 ZINC000082096876 192355231 /nfs/dbraw/zinc/35/52/31/192355231.db2.gz HPVJJVVNJPNKER-UHFFFAOYSA-N 1 2 316.365 0.602 50 0 DCAALO Cn1cc[nH+]c1CN1CCCN(C(=O)COCC2CC2)CC1 ZINC000069878273 190832337 /nfs/dbraw/zinc/83/23/37/190832337.db2.gz GRULANISNQDGKJ-UHFFFAOYSA-N 1 2 306.410 0.881 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)C2 ZINC000072278934 191099785 /nfs/dbraw/zinc/09/97/85/191099785.db2.gz AWBFEVRWYXSXQQ-NWDGAFQWSA-N 1 2 311.407 0.447 50 0 DCAALO CC(=O)N1CCN(c2cc(-n3c[nH+]c(C)c3C)ncn2)CC1 ZINC000072442161 191167110 /nfs/dbraw/zinc/16/71/10/191167110.db2.gz POJPSLXQEDKSAA-UHFFFAOYSA-N 1 2 300.366 0.948 50 0 DCAALO O=C(NCCS(=O)(=O)N1CCCC1)c1ccc2[nH+]ccn2c1 ZINC000092097540 193157402 /nfs/dbraw/zinc/15/74/02/193157402.db2.gz WSHZJDMBXTYTCS-UHFFFAOYSA-N 1 2 322.390 0.490 50 0 DCAALO CC(=O)N1c2ccccc2C[C@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000015773179 182016216 /nfs/dbraw/zinc/01/62/16/182016216.db2.gz BJAPUJPPWIEOPN-INIZCTEOSA-N 1 2 317.389 0.413 50 0 DCAALO CCSc1ncc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)cn1 ZINC000020255352 182200486 /nfs/dbraw/zinc/20/04/86/182200486.db2.gz LFXCTSGUHRFWBQ-KBPBESRZSA-N 1 2 324.450 0.466 50 0 DCAALO CCSc1ncc(C[N@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)cn1 ZINC000020255352 182200487 /nfs/dbraw/zinc/20/04/87/182200487.db2.gz LFXCTSGUHRFWBQ-KBPBESRZSA-N 1 2 324.450 0.466 50 0 DCAALO CCSc1ncc(CN2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)cn1 ZINC000020255352 182200489 /nfs/dbraw/zinc/20/04/89/182200489.db2.gz LFXCTSGUHRFWBQ-KBPBESRZSA-N 1 2 324.450 0.466 50 0 DCAALO COc1ccc(C(=O)NCC[NH+]2CCOCC2)c(OC)c1OC ZINC000020365756 182211943 /nfs/dbraw/zinc/21/19/43/182211943.db2.gz QINCJBYUVAQERM-UHFFFAOYSA-N 1 2 324.377 0.774 50 0 DCAALO Cc1nn(CC(=O)N[C@H](C)C[NH+]2CCOCC2)cc1Cl ZINC000022238447 182314055 /nfs/dbraw/zinc/31/40/55/182314055.db2.gz ICEUXSHRATWQFA-SNVBAGLBSA-N 1 2 300.790 0.682 50 0 DCAALO Cc1nn(CC(=O)N[C@@H](C)C[NH+]2CCOCC2)cc1Cl ZINC000022238446 182314157 /nfs/dbraw/zinc/31/41/57/182314157.db2.gz ICEUXSHRATWQFA-JTQLQIEISA-N 1 2 300.790 0.682 50 0 DCAALO CC(=O)N1CC[NH+](Cc2cc(=O)n3cccc(C)c3n2)CC1 ZINC000023584571 182363955 /nfs/dbraw/zinc/36/39/55/182363955.db2.gz IAGKHAQUTUHOHZ-UHFFFAOYSA-N 1 2 300.362 0.667 50 0 DCAALO O=C(NCc1cccc(Cn2cc[nH+]c2)c1)[C@@H]1COCCO1 ZINC000024753117 182390245 /nfs/dbraw/zinc/39/02/45/182390245.db2.gz MDSDNZQXHIGJLT-HNNXBMFYSA-N 1 2 301.346 0.963 50 0 DCAALO CN1N=C(C(=O)N2CC[NH+](Cc3cccnc3)CC2)CCC1=O ZINC000040481034 183076774 /nfs/dbraw/zinc/07/67/74/183076774.db2.gz GGSBFLGSKAILQW-UHFFFAOYSA-N 1 2 315.377 0.334 50 0 DCAALO O=C(NCC1CC1)[C@H]1CCC[N@H+](Cc2nnnn2C2CC2)C1 ZINC000040540624 183096843 /nfs/dbraw/zinc/09/68/43/183096843.db2.gz RMBYZOWSSCKWRH-LBPRGKRZSA-N 1 2 304.398 0.746 50 0 DCAALO O=C(NCC1CC1)[C@H]1CCC[N@@H+](Cc2nnnn2C2CC2)C1 ZINC000040540624 183096845 /nfs/dbraw/zinc/09/68/45/183096845.db2.gz RMBYZOWSSCKWRH-LBPRGKRZSA-N 1 2 304.398 0.746 50 0 DCAALO O=C(NCCc1cn2ccccc2[nH+]1)[C@@H]1CCS(=O)(=O)C1 ZINC000041902689 183224518 /nfs/dbraw/zinc/22/45/18/183224518.db2.gz CHEVAJXSFLFFJG-LLVKDONJSA-N 1 2 307.375 0.428 50 0 DCAALO COc1ccc([C@@H](O)CNC(=O)NCCn2cc[nH+]c2)cc1 ZINC000043311130 183354409 /nfs/dbraw/zinc/35/44/09/183354409.db2.gz IWKHNGIPVYJRPF-AWEZNQCLSA-N 1 2 304.350 0.925 50 0 DCAALO COCCOc1ccccc1C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000058314702 184104452 /nfs/dbraw/zinc/10/44/52/184104452.db2.gz NVTCLYSRVNDJDC-ZDUSSCGKSA-N 1 2 308.378 0.772 50 0 DCAALO COCCOc1ccccc1C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000058314702 184104454 /nfs/dbraw/zinc/10/44/54/184104454.db2.gz NVTCLYSRVNDJDC-ZDUSSCGKSA-N 1 2 308.378 0.772 50 0 DCAALO CN(C)C(=O)CNC(=O)[C@@H](c1ccccc1)[NH+]1CCSCC1 ZINC000058783716 184128867 /nfs/dbraw/zinc/12/88/67/184128867.db2.gz BRJUXKOSYVAICK-OAHLLOKOSA-N 1 2 321.446 0.981 50 0 DCAALO O=C(CN1CC[NH+](CC(=O)N2CCCCCC2)CC1)NC1CC1 ZINC000061798328 184187864 /nfs/dbraw/zinc/18/78/64/184187864.db2.gz AIHSBGROZCKPGX-UHFFFAOYSA-N 1 2 322.453 0.285 50 0 DCAALO CS(=O)(=O)NC[C@H]1CCCC[N@@H+]1CC(=O)NC1CCCC1 ZINC000065576840 184368010 /nfs/dbraw/zinc/36/80/10/184368010.db2.gz QUBCOGNMHNVHSH-CYBMUJFWSA-N 1 2 317.455 0.449 50 0 DCAALO CS(=O)(=O)NC[C@H]1CCCC[N@H+]1CC(=O)NC1CCCC1 ZINC000065576840 184368012 /nfs/dbraw/zinc/36/80/12/184368012.db2.gz QUBCOGNMHNVHSH-CYBMUJFWSA-N 1 2 317.455 0.449 50 0 DCAALO Cn1ncc2c1nc[nH+]c2NCc1ccc(S(N)(=O)=O)s1 ZINC000012486107 395687780 /nfs/dbraw/zinc/68/77/80/395687780.db2.gz CDRZQDDGRLRYTP-UHFFFAOYSA-N 1 2 324.391 0.684 50 0 DCAALO Cc1ccccc1C[N@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000012916223 395688176 /nfs/dbraw/zinc/68/81/76/395688176.db2.gz YVHDSXGIFOWWIE-AWEZNQCLSA-N 1 2 310.419 0.730 50 0 DCAALO Cc1ccccc1C[N@@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000012916223 395688177 /nfs/dbraw/zinc/68/81/77/395688177.db2.gz YVHDSXGIFOWWIE-AWEZNQCLSA-N 1 2 310.419 0.730 50 0 DCAALO CNC(=S)NN=c1nc(N2CCCC2)[nH+]c(N2CCCC2)[nH]1 ZINC000001101209 395680662 /nfs/dbraw/zinc/68/06/62/395680662.db2.gz JMTPBWPOUDFTQO-UHFFFAOYSA-N 1 2 322.442 0.493 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@H]1C(=O)N1CCOCC1 ZINC000025570509 395693579 /nfs/dbraw/zinc/69/35/79/395693579.db2.gz NUWPVAJANUDGEP-LBPRGKRZSA-N 1 2 316.365 0.191 50 0 DCAALO O=C(CN1C(=O)c2ccccc2C1=O)NCCCn1cc[nH+]c1 ZINC000002501581 395681534 /nfs/dbraw/zinc/68/15/34/395681534.db2.gz DXCRYBZCBLXDGH-UHFFFAOYSA-N 1 2 312.329 0.686 50 0 DCAALO COCC(=O)N1CCN(c2cc(-n3cccn3)nc(C)[nH+]2)CC1 ZINC000036705438 395724215 /nfs/dbraw/zinc/72/42/15/395724215.db2.gz RTBPWCLKUASOOC-UHFFFAOYSA-N 1 2 316.365 0.266 50 0 DCAALO C[C@@H](Sc1ccccn1)C(=O)NC[C@H]1C[NH+]2CCN1CC2 ZINC000089478602 395711955 /nfs/dbraw/zinc/71/19/55/395711955.db2.gz MMKXNMGCGGRGMO-OLZOCXBDSA-N 1 2 306.435 0.678 50 0 DCAALO CC(C)N1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1=O ZINC000032815914 395713685 /nfs/dbraw/zinc/71/36/85/395713685.db2.gz RURLRJBWPNMTMN-CQSZACIVSA-N 1 2 316.405 0.987 50 0 DCAALO O=S(=O)(NCCC[NH+]1CCOCC1)c1ccccc1F ZINC000033048000 395716210 /nfs/dbraw/zinc/71/62/10/395716210.db2.gz XWGRBMNDCKUHJG-UHFFFAOYSA-N 1 2 302.371 0.826 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)NCCN1CCCCCC1=O ZINC000089904428 395716279 /nfs/dbraw/zinc/71/62/79/395716279.db2.gz UVVAITKVGLNOIY-ZDUSSCGKSA-N 1 2 307.398 0.973 50 0 DCAALO C[C@@H](NC(=O)[C@@H]1C[N@H+](C)CCO1)c1cn(-c2ccccc2)nn1 ZINC000089913489 395716302 /nfs/dbraw/zinc/71/63/02/395716302.db2.gz KZVOYXSUSWGJKL-DOMZBBRYSA-N 1 2 315.377 0.775 50 0 DCAALO C[C@@H](NC(=O)[C@@H]1C[N@@H+](C)CCO1)c1cn(-c2ccccc2)nn1 ZINC000089913489 395716304 /nfs/dbraw/zinc/71/63/04/395716304.db2.gz KZVOYXSUSWGJKL-DOMZBBRYSA-N 1 2 315.377 0.775 50 0 DCAALO CCN(CC)S(=O)(=O)NC[C@@](C)(CC)[NH+]1CCOCC1 ZINC000036392853 395723147 /nfs/dbraw/zinc/72/31/47/395723147.db2.gz YSLDEIXSVQDHSK-CYBMUJFWSA-N 1 2 307.460 0.664 50 0 DCAALO C[C@H]1C[N@H+](CC(=O)N2CCN(c3ncccn3)CC2)[C@@H](C)CO1 ZINC000027647445 395695245 /nfs/dbraw/zinc/69/52/45/395695245.db2.gz JNQIWOPHFMZZIY-KBPBESRZSA-N 1 2 319.409 0.234 50 0 DCAALO C[C@H]1C[N@@H+](CC(=O)N2CCN(c3ncccn3)CC2)[C@@H](C)CO1 ZINC000027647445 395695246 /nfs/dbraw/zinc/69/52/46/395695246.db2.gz JNQIWOPHFMZZIY-KBPBESRZSA-N 1 2 319.409 0.234 50 0 DCAALO O=C(C1CC1)N1CCN(Cc2[nH+]ccn2C2CC2)C[C@H](O)C1 ZINC000097759275 395760255 /nfs/dbraw/zinc/76/02/55/395760255.db2.gz WMNQQABWXNLYRB-AWEZNQCLSA-N 1 2 304.394 0.633 50 0 DCAALO O=C(CCc1cn2ccccc2[nH+]1)N[C@@H]1C=CS(=O)(=O)C1 ZINC000097776189 395760906 /nfs/dbraw/zinc/76/09/06/395760906.db2.gz ONBYLMVEBXBKQT-GFCCVEGCSA-N 1 2 305.359 0.694 50 0 DCAALO COc1ncccc1CNC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000048938912 395825333 /nfs/dbraw/zinc/82/53/33/395825333.db2.gz IFWKAPFFAXQVSY-GFCCVEGCSA-N 1 2 308.382 0.610 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](C)O)CC2)s1 ZINC000049914102 395834898 /nfs/dbraw/zinc/83/48/98/395834898.db2.gz BHEXOMSRWZMGMB-JTQLQIEISA-N 1 2 304.437 0.744 50 0 DCAALO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCCC1)c1ccc2[nH]nnc2c1 ZINC000218971671 395844018 /nfs/dbraw/zinc/84/40/18/395844018.db2.gz DFDRKRPFMZYCAO-GJZGRUSLSA-N 1 2 315.377 0.941 50 0 DCAALO CC(=O)N[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000229246964 395873812 /nfs/dbraw/zinc/87/38/12/395873812.db2.gz LKTGNCZAZKXPQM-GXTWGEPZSA-N 1 2 321.425 0.964 50 0 DCAALO CC(=O)N[C@@H]1CCC[N@H+]([C@@H](C)C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000229246964 395873815 /nfs/dbraw/zinc/87/38/15/395873815.db2.gz LKTGNCZAZKXPQM-GXTWGEPZSA-N 1 2 321.425 0.964 50 0 DCAALO NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@@H+]1CC(=O)NCC(F)(F)F ZINC000247744452 395978029 /nfs/dbraw/zinc/97/80/29/395978029.db2.gz OUNLBXISZQNYNT-BBBLOLIVSA-N 1 2 307.316 0.783 50 0 DCAALO NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@H+]1CC(=O)NCC(F)(F)F ZINC000247744452 395978031 /nfs/dbraw/zinc/97/80/31/395978031.db2.gz OUNLBXISZQNYNT-BBBLOLIVSA-N 1 2 307.316 0.783 50 0 DCAALO CCCOc1ccc(C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)cn1 ZINC000065267557 395992377 /nfs/dbraw/zinc/99/23/77/395992377.db2.gz VONBJVMXIPVTCT-CYBMUJFWSA-N 1 2 313.423 0.994 50 0 DCAALO CCCOc1ccc(C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)cn1 ZINC000065267557 395992380 /nfs/dbraw/zinc/99/23/80/395992380.db2.gz VONBJVMXIPVTCT-CYBMUJFWSA-N 1 2 313.423 0.994 50 0 DCAALO O=C(c1cc2n(n1)CCN(Cc1[nH]cc[nH+]1)C2)N1CCCC1 ZINC000067446680 396026565 /nfs/dbraw/zinc/02/65/65/396026565.db2.gz CJQLYQRASGXUGN-UHFFFAOYSA-N 1 2 300.366 0.858 50 0 DCAALO Nc1cc(N2Cc3cnn(CCO)c3C2)nc(N2CCCC2)[nH+]1 ZINC000067947716 396039513 /nfs/dbraw/zinc/03/95/13/396039513.db2.gz PBCWZCAHKMJVSN-UHFFFAOYSA-N 1 2 315.381 0.368 50 0 DCAALO Nc1cc(N2Cc3cnn(CCO)c3C2)[nH+]c(N2CCCC2)n1 ZINC000067947716 396039515 /nfs/dbraw/zinc/03/95/15/396039515.db2.gz PBCWZCAHKMJVSN-UHFFFAOYSA-N 1 2 315.381 0.368 50 0 DCAALO CC[C@@H](C)NC(=O)NC1CC[NH+](CCS(C)(=O)=O)CC1 ZINC000069148541 396072021 /nfs/dbraw/zinc/07/20/21/396072021.db2.gz CFRPABURRVCVJO-LLVKDONJSA-N 1 2 305.444 0.593 50 0 DCAALO COC1CN(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000069897467 396093762 /nfs/dbraw/zinc/09/37/62/396093762.db2.gz HEIQDIZIPYKBIY-UHFFFAOYSA-N 1 2 319.405 0.788 50 0 DCAALO C[C@@H](O)C[NH+]1CCN(C(=O)c2cc3c(s2)CCOC3)CC1 ZINC000070038769 396098937 /nfs/dbraw/zinc/09/89/37/396098937.db2.gz NJGFXCBUXJBPEN-LLVKDONJSA-N 1 2 310.419 0.959 50 0 DCAALO CC/C=C(/C)C(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000071893417 396123405 /nfs/dbraw/zinc/12/34/05/396123405.db2.gz OHRGUEJYIHEMGF-AGKVCYSUSA-N 1 2 323.437 0.734 50 0 DCAALO CCn1nc2c(cc1=O)C[N@@H+](CC(=O)Nc1ccncc1)CC2 ZINC000072302183 396130898 /nfs/dbraw/zinc/13/08/98/396130898.db2.gz FOHGZSVJVAYBGI-UHFFFAOYSA-N 1 2 313.361 0.655 50 0 DCAALO CCn1nc2c(cc1=O)C[N@H+](CC(=O)Nc1ccncc1)CC2 ZINC000072302183 396130901 /nfs/dbraw/zinc/13/09/01/396130901.db2.gz FOHGZSVJVAYBGI-UHFFFAOYSA-N 1 2 313.361 0.655 50 0 DCAALO O=C(Cc1ccccn1)N1CC[NH+](C[C@H](O)C(F)(F)F)CC1 ZINC000162091289 396079489 /nfs/dbraw/zinc/07/94/89/396079489.db2.gz ZUFYWIDEOYETKL-LBPRGKRZSA-N 1 2 317.311 0.692 50 0 DCAALO CCCc1nnc([C@H]2CN(C(=O)C[N@H+](C)C3CC3)CCO2)[nH]1 ZINC000078894332 396256750 /nfs/dbraw/zinc/25/67/50/396256750.db2.gz YNOPVGXNFMEACX-GFCCVEGCSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1nnc([C@H]2CN(C(=O)C[N@@H+](C)C3CC3)CCO2)[nH]1 ZINC000078894332 396256754 /nfs/dbraw/zinc/25/67/54/396256754.db2.gz YNOPVGXNFMEACX-GFCCVEGCSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1nc([C@H]2CN(C(=O)C[N@H+](C)C3CC3)CCO2)n[nH]1 ZINC000078894332 396256756 /nfs/dbraw/zinc/25/67/56/396256756.db2.gz YNOPVGXNFMEACX-GFCCVEGCSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1nc([C@H]2CN(C(=O)C[N@@H+](C)C3CC3)CCO2)n[nH]1 ZINC000078894332 396256758 /nfs/dbraw/zinc/25/67/58/396256758.db2.gz YNOPVGXNFMEACX-GFCCVEGCSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1n[nH]c([C@H]2CN(C(=O)C[N@H+](C)C3CC3)CCO2)n1 ZINC000078894332 396256761 /nfs/dbraw/zinc/25/67/61/396256761.db2.gz YNOPVGXNFMEACX-GFCCVEGCSA-N 1 2 307.398 0.751 50 0 DCAALO CCCc1n[nH]c([C@H]2CN(C(=O)C[N@@H+](C)C3CC3)CCO2)n1 ZINC000078894332 396256763 /nfs/dbraw/zinc/25/67/63/396256763.db2.gz YNOPVGXNFMEACX-GFCCVEGCSA-N 1 2 307.398 0.751 50 0 DCAALO COCCN(Cc1ccccn1)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000264325577 396271274 /nfs/dbraw/zinc/27/12/74/396271274.db2.gz VIMFCAJCGJSPLC-HNNXBMFYSA-N 1 2 322.409 0.570 50 0 DCAALO COCCN(Cc1ccccn1)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000264325577 396271276 /nfs/dbraw/zinc/27/12/76/396271276.db2.gz VIMFCAJCGJSPLC-HNNXBMFYSA-N 1 2 322.409 0.570 50 0 DCAALO O=C([C@@H]1C[NH2+]CC(=O)N1)N1CCC(CCc2ccccc2)CC1 ZINC000077471599 396223915 /nfs/dbraw/zinc/22/39/15/396223915.db2.gz QKPFCVHUOREXJD-INIZCTEOSA-N 1 2 315.417 0.946 50 0 DCAALO Cc1ccc(CCC(=O)N2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)cc1 ZINC000584893906 396635005 /nfs/dbraw/zinc/63/50/05/396635005.db2.gz SKQVJOLJIKRLGT-IRXDYDNUSA-N 1 2 318.417 0.832 50 0 DCAALO CCN(C1CC[NH+](Cc2cn(C)nn2)CC1)S(C)(=O)=O ZINC000407950877 397334183 /nfs/dbraw/zinc/33/41/83/397334183.db2.gz GZQQLOQPUMWOGG-UHFFFAOYSA-N 1 2 301.416 0.061 50 0 DCAALO COc1ccc([C@@H](NS(=O)(=O)N(C)C)c2[nH+]ccn2C)cc1 ZINC000027966090 415179882 /nfs/dbraw/zinc/17/98/82/415179882.db2.gz VLUVTIQGHDCZPB-CYBMUJFWSA-N 1 2 324.406 0.914 50 0 DCAALO COc1cc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC ZINC000027931151 415172029 /nfs/dbraw/zinc/17/20/29/415172029.db2.gz UQLFSZFLWFCULG-UHFFFAOYSA-N 1 2 314.407 0.948 50 0 DCAALO c1nc2c(ncnc2NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)[nH]1 ZINC000047510568 415268850 /nfs/dbraw/zinc/26/88/50/415268850.db2.gz UCCKPBDLGITFEN-NWDGAFQWSA-N 1 2 318.381 0.502 50 0 DCAALO Cc1csc(N2CC[NH+](CC(=O)N3CCO[C@H](C)C3)CC2)n1 ZINC000047890669 415280341 /nfs/dbraw/zinc/28/03/41/415280341.db2.gz YVUSJWQTEQOZQM-CYBMUJFWSA-N 1 2 324.450 0.821 50 0 DCAALO Cc1nn(C)c2ncc(C(=O)N[C@H](C)C[NH+]3CCOCC3)cc12 ZINC000044534807 415222115 /nfs/dbraw/zinc/22/21/15/415222115.db2.gz QZLLJCGIYHXDSB-LLVKDONJSA-N 1 2 317.393 0.727 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)CC[N@@H+]1Cc1ccc2c(c1)nnn2C ZINC000065370875 415357944 /nfs/dbraw/zinc/35/79/44/415357944.db2.gz IFZJCHYUNAGFNH-SMDDNHRTSA-N 1 2 304.350 0.467 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)CC[N@H+]1Cc1ccc2c(c1)nnn2C ZINC000065370875 415357951 /nfs/dbraw/zinc/35/79/51/415357951.db2.gz IFZJCHYUNAGFNH-SMDDNHRTSA-N 1 2 304.350 0.467 50 0 DCAALO CN1C[C@@]2(CCN(C(=O)c3[nH]nc4c3C[N@H+](C)CC4)C2)OC1=O ZINC000072145673 415410768 /nfs/dbraw/zinc/41/07/68/415410768.db2.gz CIXODAKJUQCTAR-OAHLLOKOSA-N 1 2 319.365 0.064 50 0 DCAALO CN1C[C@@]2(CCN(C(=O)c3[nH]nc4c3C[N@@H+](C)CC4)C2)OC1=O ZINC000072145673 415410774 /nfs/dbraw/zinc/41/07/74/415410774.db2.gz CIXODAKJUQCTAR-OAHLLOKOSA-N 1 2 319.365 0.064 50 0 DCAALO O=C(C[C@@H]1C=CCC1)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000075141577 415439067 /nfs/dbraw/zinc/43/90/67/415439067.db2.gz FZKYQEIAQRWSLR-CABCVRRESA-N 1 2 321.421 0.392 50 0 DCAALO CN(C)C(=O)C[N@H+]([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000095977256 415567003 /nfs/dbraw/zinc/56/70/03/415567003.db2.gz INKKLPUNJNRTJF-CYBMUJFWSA-N 1 2 302.440 0.896 50 0 DCAALO CN(C)C(=O)C[N@@H+]([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000095977256 415567012 /nfs/dbraw/zinc/56/70/12/415567012.db2.gz INKKLPUNJNRTJF-CYBMUJFWSA-N 1 2 302.440 0.896 50 0 DCAALO C[C@H]1C[NH+]=C(N2CCN(C(=O)c3cnn(C)c3N)CC2)S1 ZINC000095993025 415567425 /nfs/dbraw/zinc/56/74/25/415567425.db2.gz XUECJQHOMRWBJU-VIFPVBQESA-N 1 2 308.411 0.251 50 0 DCAALO C[C@@H]1C[NH+]=C(N2CCN(C(=O)c3cnn(C)c3N)CC2)S1 ZINC000095993024 415568014 /nfs/dbraw/zinc/56/80/14/415568014.db2.gz XUECJQHOMRWBJU-SECBINFHSA-N 1 2 308.411 0.251 50 0 DCAALO O=C(c1nccn1C[C@H](O)C[NH+]1CCOCC1)c1ccccc1 ZINC000097114088 415584609 /nfs/dbraw/zinc/58/46/09/415584609.db2.gz NZTRSNKPUQDQRS-OAHLLOKOSA-N 1 2 315.373 0.807 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@H](N2CCNC2=O)C1 ZINC000097160144 415586196 /nfs/dbraw/zinc/58/61/96/415586196.db2.gz PISARWURMXQONU-JTQLQIEISA-N 1 2 301.354 0.357 50 0 DCAALO CC(=O)N1CC[C@]2(O)CC[N@H+](Cc3nnc(C)s3)C[C@@H]2C1 ZINC000299774835 416065590 /nfs/dbraw/zinc/06/55/90/416065590.db2.gz INRVGWBPSFHITN-TZMCWYRMSA-N 1 2 310.423 0.652 50 0 DCAALO CC(=O)N1CC[C@]2(O)CC[N@@H+](Cc3nnc(C)s3)C[C@@H]2C1 ZINC000299774835 416065594 /nfs/dbraw/zinc/06/55/94/416065594.db2.gz INRVGWBPSFHITN-TZMCWYRMSA-N 1 2 310.423 0.652 50 0 DCAALO C[C@@H](CNC(=O)Nc1cccc(C(N)=O)c1)[NH+]1CCN(C)CC1 ZINC000299789275 416069675 /nfs/dbraw/zinc/06/96/75/416069675.db2.gz ZEALCLZKSZSKIY-LBPRGKRZSA-N 1 2 319.409 0.543 50 0 DCAALO CCC[C@H](NC(=O)CCNS(C)(=O)=O)c1[nH+]ccn1C ZINC000299798186 416071453 /nfs/dbraw/zinc/07/14/53/416071453.db2.gz QKBCEFBTRAREPE-JTQLQIEISA-N 1 2 302.400 0.317 50 0 DCAALO CC(C)(C)[N@H+](CC(N)=O)CC(=O)NC(=O)NC1CCCCC1 ZINC000079075113 278338913 /nfs/dbraw/zinc/33/89/13/278338913.db2.gz HGERYDPNRDEYOL-UHFFFAOYSA-N 1 2 312.414 0.731 50 0 DCAALO CC(C)(C)[N@@H+](CC(N)=O)CC(=O)NC(=O)NC1CCCCC1 ZINC000079075113 278338916 /nfs/dbraw/zinc/33/89/16/278338916.db2.gz HGERYDPNRDEYOL-UHFFFAOYSA-N 1 2 312.414 0.731 50 0 DCAALO Cc1cc(C)n(CC(=O)N[C@H](c2[nH+]ccn2C)C2CC2)c(=O)n1 ZINC000534639439 334310556 /nfs/dbraw/zinc/31/05/56/334310556.db2.gz UHGQGMCKBVREJL-AWEZNQCLSA-N 1 2 315.377 0.861 50 0 DCAALO Cc1cccn2cc(CNC(=O)[C@@H](C)NS(C)(=O)=O)[nH+]c12 ZINC000126705612 525471638 /nfs/dbraw/zinc/47/16/38/525471638.db2.gz GZPHDIAECFKMQP-SNVBAGLBSA-N 1 2 310.379 0.197 50 0 DCAALO CNC(=O)N[C@H]1CCCN(c2cc(N3CCCC3)[nH+]cn2)C1 ZINC000065269239 545659550 /nfs/dbraw/zinc/65/95/50/545659550.db2.gz LLGQJNJFSZUPAA-LBPRGKRZSA-N 1 2 304.398 0.975 50 0 DCAALO CNC(=O)N[C@H]1CCCN(c2cc(N3CCCC3)nc[nH+]2)C1 ZINC000065269239 545659555 /nfs/dbraw/zinc/65/95/55/545659555.db2.gz LLGQJNJFSZUPAA-LBPRGKRZSA-N 1 2 304.398 0.975 50 0 DCAALO Cc1cc(C)n2ncc(C(=O)N(C)CC[NH+]3CCOCC3)c2n1 ZINC000084109787 545701142 /nfs/dbraw/zinc/70/11/42/545701142.db2.gz UDVMFAIZAQKTJI-UHFFFAOYSA-N 1 2 317.393 0.750 50 0 DCAALO Cc1csc(CN(C)S(=O)(=O)N2CC[NH+](C)CC2)n1 ZINC000670464168 547099549 /nfs/dbraw/zinc/09/95/49/547099549.db2.gz YZGNBRANQXKZQW-UHFFFAOYSA-N 1 2 304.441 0.376 50 0 DCAALO CNC(=O)[C@@H]1C[N@H+](Cc2ccc3c(c2)CCC(=O)N3C)CCO1 ZINC000187372214 658418148 /nfs/dbraw/zinc/41/81/48/658418148.db2.gz HBKAFIOUDICCDE-HNNXBMFYSA-N 1 2 317.389 0.542 50 0 DCAALO CNC(=O)[C@@H]1C[N@@H+](Cc2ccc3c(c2)CCC(=O)N3C)CCO1 ZINC000187372214 658418153 /nfs/dbraw/zinc/41/81/53/658418153.db2.gz HBKAFIOUDICCDE-HNNXBMFYSA-N 1 2 317.389 0.542 50 0 DCAALO C[NH+]1CCN(C(=O)c2cc3ncc(Br)cn3n2)CC1 ZINC000002885089 658535451 /nfs/dbraw/zinc/53/54/51/658535451.db2.gz ZSTLUECJBALHKD-UHFFFAOYSA-N 1 2 324.182 0.879 50 0 DCAALO COCCCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000011662938 666141010 /nfs/dbraw/zinc/14/10/10/666141010.db2.gz JNFYASKCPFLYNO-OAHLLOKOSA-N 1 2 319.405 0.530 50 0 DCAALO COCCCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000011662938 666141011 /nfs/dbraw/zinc/14/10/11/666141011.db2.gz JNFYASKCPFLYNO-OAHLLOKOSA-N 1 2 319.405 0.530 50 0 DCAALO O=S(=O)(CC[NH+]1CCC([C@@H](O)CO)CC1)c1ccccc1 ZINC001772702467 1157842084 /nfs/dbraw/zinc/84/20/84/1157842084.db2.gz SFDCXGZXZPJKHB-HNNXBMFYSA-N 1 2 313.419 0.526 50 0 DCAALO Cc1cc2nc(C[N@H+](C)CCn3cc[nH+]c3C)cc(=O)n2[n-]1 ZINC001704352139 1179982410 /nfs/dbraw/zinc/98/24/10/1179982410.db2.gz QDOMIMHBVDKOKO-UHFFFAOYSA-N 1 2 300.366 0.968 50 0 DCAALO Cc1cc2nc(C[N@@H+](C)CCn3cc[nH+]c3C)cc(=O)n2[n-]1 ZINC001704352139 1179982419 /nfs/dbraw/zinc/98/24/19/1179982419.db2.gz QDOMIMHBVDKOKO-UHFFFAOYSA-N 1 2 300.366 0.968 50 0 DCAALO COCCOCC[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)[O-])C2)CC1 ZINC000824447759 758773731 /nfs/dbraw/zinc/77/37/31/758773731.db2.gz KBPNUAIXNKHZDQ-CQSZACIVSA-N 1 2 314.426 0.910 50 0 DCAALO COCCOCC[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)[O-])C2)CC1 ZINC000824447759 758773739 /nfs/dbraw/zinc/77/37/39/758773739.db2.gz KBPNUAIXNKHZDQ-CQSZACIVSA-N 1 2 314.426 0.910 50 0 DCAALO CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)Nc1c2c(nn1C)CSC2 ZINC001529169000 1014511614 /nfs/dbraw/zinc/51/16/14/1014511614.db2.gz PSPKYOBNVNIGNG-LLVKDONJSA-N 1 2 323.422 0.316 50 0 DCAALO CC[N@H+]1CCNC(=O)[C@H]1CC(=O)Nc1c2c(nn1C)CSC2 ZINC001529169000 1014511622 /nfs/dbraw/zinc/51/16/22/1014511622.db2.gz PSPKYOBNVNIGNG-LLVKDONJSA-N 1 2 323.422 0.316 50 0 DCAALO COc1nccnc1NCC[NH+]1CCN(c2ncccn2)CC1 ZINC001506403272 1017254462 /nfs/dbraw/zinc/25/44/62/1017254462.db2.gz SSRZPKWSYJIYDB-UHFFFAOYSA-N 1 2 315.381 0.509 50 0 DCAALO O=C(NCC[NH+]1CCN(c2ncccn2)CC1)C1CC=CC1 ZINC000076959640 185061851 /nfs/dbraw/zinc/06/18/51/185061851.db2.gz LUVJHYUJWISHOO-UHFFFAOYSA-N 1 2 301.394 0.681 50 0 DCAALO CCn1cc[nH+]c1CN(C)C(=O)C1CCN(C(=O)COC)CC1 ZINC000095389355 185351141 /nfs/dbraw/zinc/35/11/41/185351141.db2.gz KECZHSDLLJQUBF-UHFFFAOYSA-N 1 2 322.409 0.746 50 0 DCAALO O=C(C[NH+]1CCN(c2ccncn2)CC1)NCc1ccccc1 ZINC000095443270 185367177 /nfs/dbraw/zinc/36/71/77/185367177.db2.gz ASCLRGGPJKFAPS-UHFFFAOYSA-N 1 2 311.389 0.915 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000097016353 185397598 /nfs/dbraw/zinc/39/75/98/185397598.db2.gz ZAPULQDBNHIBSJ-GDBMZVCRSA-N 1 2 311.426 0.655 50 0 DCAALO O=C(NCc1scnc1-c1ccccc1)[C@H]1C[NH2+]CC(=O)N1 ZINC000071752419 191023751 /nfs/dbraw/zinc/02/37/51/191023751.db2.gz DOIKJOCRASKVDM-LLVKDONJSA-N 1 2 316.386 0.514 50 0 DCAALO Cn1ccnc1CN1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000072129247 191043426 /nfs/dbraw/zinc/04/34/26/191043426.db2.gz JUFXJXMOWZYVGF-UHFFFAOYSA-N 1 2 305.426 0.550 50 0 DCAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)C)cc1C ZINC000072144732 191050426 /nfs/dbraw/zinc/05/04/26/191050426.db2.gz DWTXXQUTZGXOCF-CQSZACIVSA-N 1 2 319.405 0.782 50 0 DCAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)C)cc1C ZINC000072144732 191050428 /nfs/dbraw/zinc/05/04/28/191050428.db2.gz DWTXXQUTZGXOCF-CQSZACIVSA-N 1 2 319.405 0.782 50 0 DCAALO CCNC(=O)C[NH+]1CCN(Cc2cc(C(C)(C)C)n[nH]2)CC1 ZINC000072158554 191060688 /nfs/dbraw/zinc/06/06/88/191060688.db2.gz BAMLXLFUFULWAV-UHFFFAOYSA-N 1 2 307.442 0.961 50 0 DCAALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1CCC[C@@](O)(CO)C1 ZINC000072172611 191069846 /nfs/dbraw/zinc/06/98/46/191069846.db2.gz QPWYLXVWVWEIAR-KRWDZBQOSA-N 1 2 320.389 0.227 50 0 DCAALO O=C(C[N@H+]1CCOc2ccccc2C1)N1CCC[C@@](O)(CO)C1 ZINC000072172611 191069848 /nfs/dbraw/zinc/06/98/48/191069848.db2.gz QPWYLXVWVWEIAR-KRWDZBQOSA-N 1 2 320.389 0.227 50 0 DCAALO CC(C)n1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)cn1 ZINC000072239300 191083320 /nfs/dbraw/zinc/08/33/20/191083320.db2.gz SLONOXXEWNKEDY-UHFFFAOYSA-N 1 2 316.427 0.465 50 0 DCAALO OC[C@@H]1CCCN1c1cc(NCCNc2cccnn2)[nH+]cn1 ZINC000072276278 191098358 /nfs/dbraw/zinc/09/83/58/191098358.db2.gz VBISPHNKMRLURQ-LBPRGKRZSA-N 1 2 315.381 0.752 50 0 DCAALO OC[C@@H]1CCCN1c1cc(NCCNc2cccnn2)nc[nH+]1 ZINC000072276278 191098366 /nfs/dbraw/zinc/09/83/66/191098366.db2.gz VBISPHNKMRLURQ-LBPRGKRZSA-N 1 2 315.381 0.752 50 0 DCAALO CC(C)(C(=O)N[C@@H]1Cc2ccccc2[C@H]1O)[NH+]1CCOCC1 ZINC000253392896 186303805 /nfs/dbraw/zinc/30/38/05/186303805.db2.gz FFWVRBULUXKYDE-HUUCEWRRSA-N 1 2 304.390 0.872 50 0 DCAALO Cc1nc2ncnn2c2ccn(CC[NH+]3CCOCC3)c(=O)c12 ZINC000072403968 191152346 /nfs/dbraw/zinc/15/23/46/191152346.db2.gz JYJWRVBDZXBJBS-UHFFFAOYSA-N 1 2 314.349 0.080 50 0 DCAALO O=C(C[NH+]1CCOCCOCCOCC1)Nc1ccccc1 ZINC000000358710 180765721 /nfs/dbraw/zinc/76/57/21/180765721.db2.gz GMNCNLQDUDSCJO-UHFFFAOYSA-N 1 2 308.378 0.991 50 0 DCAALO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1ccc(Br)cc1 ZINC000005429007 181242776 /nfs/dbraw/zinc/24/27/76/181242776.db2.gz SCQRKLZRHNFUQY-SNVBAGLBSA-N 1 2 312.167 0.866 50 0 DCAALO CN(CCCc1[nH+]ccn1C)C(=O)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000091617034 193079820 /nfs/dbraw/zinc/07/98/20/193079820.db2.gz KOSDLXWJVSUMIG-GFCCVEGCSA-N 1 2 304.394 0.822 50 0 DCAALO CC(C)c1cc(C(=O)NCC[NH+]2CCOCC2)nc2ncnn21 ZINC000215679291 201467395 /nfs/dbraw/zinc/46/73/95/201467395.db2.gz IEJPUIQJVUKOJQ-UHFFFAOYSA-N 1 2 318.381 0.310 50 0 DCAALO O=C(C[N@@H+]1CCCN(C(=O)c2ccncn2)CC1)N1CCCC1 ZINC000275275622 212241864 /nfs/dbraw/zinc/24/18/64/212241864.db2.gz JRWAXSIIFULGCJ-UHFFFAOYSA-N 1 2 317.393 0.247 50 0 DCAALO O=C(C[N@H+]1CCCN(C(=O)c2ccncn2)CC1)N1CCCC1 ZINC000275275622 212241868 /nfs/dbraw/zinc/24/18/68/212241868.db2.gz JRWAXSIIFULGCJ-UHFFFAOYSA-N 1 2 317.393 0.247 50 0 DCAALO COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(O)CC3)C2=O)cc1 ZINC000018283342 182101292 /nfs/dbraw/zinc/10/12/92/182101292.db2.gz LJBFDTPFUNHCGC-CQSZACIVSA-N 1 2 304.346 0.784 50 0 DCAALO COc1ccccc1O[C@H](C)C(=O)NCC[NH+]1CCOCC1 ZINC000020567965 182233352 /nfs/dbraw/zinc/23/33/52/182233352.db2.gz FYOYMUFQZXHXCY-CYBMUJFWSA-N 1 2 308.378 0.911 50 0 DCAALO Cc1c(C)n(CCO)c2ncnc(NCC[NH+]3CCOCC3)c12 ZINC000020567289 182233614 /nfs/dbraw/zinc/23/36/14/182233614.db2.gz MAUXXJFZYUXNFI-UHFFFAOYSA-N 1 2 319.409 0.785 50 0 DCAALO CN(C)C(=O)N1CCN(Cc2c[nH+]cn2C2CC2)C[C@@H](O)C1 ZINC000097716871 193750466 /nfs/dbraw/zinc/75/04/66/193750466.db2.gz KSPUZAQGWHSVDW-CQSZACIVSA-N 1 2 307.398 0.378 50 0 DCAALO COc1ccc(C)cc1S(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000022893882 182339433 /nfs/dbraw/zinc/33/94/33/182339433.db2.gz IMVXWZQCKDSUOF-UHFFFAOYSA-N 1 2 314.407 0.302 50 0 DCAALO C[C@@H](c1ccc(F)c(F)c1)[N@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000024250894 182377967 /nfs/dbraw/zinc/37/79/67/182377967.db2.gz QLIWECDKDKYZDU-JTQLQIEISA-N 1 2 311.332 0.916 50 0 DCAALO C[C@@H](c1ccc(F)c(F)c1)[N@@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000024250894 182377968 /nfs/dbraw/zinc/37/79/68/182377968.db2.gz QLIWECDKDKYZDU-JTQLQIEISA-N 1 2 311.332 0.916 50 0 DCAALO O=C(NCc1cccc(Cn2cc[nH+]c2)c1)[C@H]1COCCO1 ZINC000024753121 182390112 /nfs/dbraw/zinc/39/01/12/182390112.db2.gz MDSDNZQXHIGJLT-OAHLLOKOSA-N 1 2 301.346 0.963 50 0 DCAALO Cn1ncc2c1nc[nH+]c2NCc1cccc(S(N)(=O)=O)c1 ZINC000024658635 182385832 /nfs/dbraw/zinc/38/58/32/182385832.db2.gz RLTPXJWIZGXADH-UHFFFAOYSA-N 1 2 318.362 0.623 50 0 DCAALO Cc1cccc(C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)n1 ZINC000040092021 183033318 /nfs/dbraw/zinc/03/33/18/183033318.db2.gz WAAWIABDKJSKQF-UHFFFAOYSA-N 1 2 304.394 0.626 50 0 DCAALO Cc1cccc(C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)n1 ZINC000040092021 183033319 /nfs/dbraw/zinc/03/33/19/183033319.db2.gz WAAWIABDKJSKQF-UHFFFAOYSA-N 1 2 304.394 0.626 50 0 DCAALO Cc1cccc(C(=O)NC[C@H]([C@@H]2CCOC2)[NH+]2CCOCC2)n1 ZINC000042394930 183263096 /nfs/dbraw/zinc/26/30/96/183263096.db2.gz YTJGJEVGDSNWBM-GDBMZVCRSA-N 1 2 319.405 0.857 50 0 DCAALO Cc1cccc(C(=O)NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)n1 ZINC000042394938 183263228 /nfs/dbraw/zinc/26/32/28/183263228.db2.gz YTJGJEVGDSNWBM-GOEBONIOSA-N 1 2 319.405 0.857 50 0 DCAALO C[C@@H]1Cc2ccccc2N1C(=O)C[NH2+][C@@H]1C=CS(=O)(=O)C1 ZINC000058163976 184083324 /nfs/dbraw/zinc/08/33/24/184083324.db2.gz SZUWOVFFWVTLJS-DGCLKSJQSA-N 1 2 306.387 0.865 50 0 DCAALO COC(=O)c1ccccc1S(=O)(=O)N1CC[NH+](C2CC2)CC1 ZINC000058181164 184085452 /nfs/dbraw/zinc/08/54/52/184085452.db2.gz NYEZYMXFMJVERC-UHFFFAOYSA-N 1 2 324.402 0.942 50 0 DCAALO COCCOc1ncccc1C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000058323453 184105198 /nfs/dbraw/zinc/10/51/98/184105198.db2.gz SQMXSNGYRCAPMT-LBPRGKRZSA-N 1 2 309.366 0.167 50 0 DCAALO COCCOc1ncccc1C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000058323453 184105200 /nfs/dbraw/zinc/10/52/00/184105200.db2.gz SQMXSNGYRCAPMT-LBPRGKRZSA-N 1 2 309.366 0.167 50 0 DCAALO C[N@@H+]1CCCn2nc(C(=O)NC[C@@H](O)c3cccnc3)cc2C1 ZINC000065407158 184338824 /nfs/dbraw/zinc/33/88/24/184338824.db2.gz JZIGYZSDUSITSJ-OAHLLOKOSA-N 1 2 315.377 0.577 50 0 DCAALO C[N@H+]1CCCn2nc(C(=O)NC[C@@H](O)c3cccnc3)cc2C1 ZINC000065407158 184338826 /nfs/dbraw/zinc/33/88/26/184338826.db2.gz JZIGYZSDUSITSJ-OAHLLOKOSA-N 1 2 315.377 0.577 50 0 DCAALO O=C1CNC(=O)N1CC[N@@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000075609390 296338712 /nfs/dbraw/zinc/33/87/12/296338712.db2.gz UFCMTJMEKRPSRK-ZDUSSCGKSA-N 1 2 307.325 0.751 50 0 DCAALO O=C1CNC(=O)N1CC[N@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000075609390 296338714 /nfs/dbraw/zinc/33/87/14/296338714.db2.gz UFCMTJMEKRPSRK-ZDUSSCGKSA-N 1 2 307.325 0.751 50 0 DCAALO O=C(N[C@H]1CCN(c2ccccc2Cl)C1=O)[C@@H]1COCC[NH2+]1 ZINC000237907176 256600073 /nfs/dbraw/zinc/60/00/73/256600073.db2.gz MWJDTMOFEJSKCQ-RYUDHWBXSA-N 1 2 323.780 0.550 50 0 DCAALO CC[C@H](C(=O)NC1CCCC1)[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000244691726 256604645 /nfs/dbraw/zinc/60/46/45/256604645.db2.gz JICVCAZDTRQKKC-CYBMUJFWSA-N 1 2 306.414 0.764 50 0 DCAALO CCOCC[NH+]1CCN(C(=O)c2cn(C)c(C)cc2=O)CC1 ZINC000426484810 257249179 /nfs/dbraw/zinc/24/91/79/257249179.db2.gz OOTKMHSKQOAMTL-UHFFFAOYSA-N 1 2 307.394 0.488 50 0 DCAALO NC(=O)[C@@H]1CCCN(c2cc(N3CCC[C@H]3CO)nc[nH+]2)C1 ZINC000257365211 257257271 /nfs/dbraw/zinc/25/72/71/257257271.db2.gz OEJNSUZEJFEMML-NEPJUHHUSA-N 1 2 305.382 0.139 50 0 DCAALO NC(=O)[C@@H]1CCCN(c2cc(N3CCC[C@H]3CO)[nH+]cn2)C1 ZINC000257365211 257257273 /nfs/dbraw/zinc/25/72/73/257257273.db2.gz OEJNSUZEJFEMML-NEPJUHHUSA-N 1 2 305.382 0.139 50 0 DCAALO O[C@@H](CN1CC[NH+](C[C@H](O)C(F)(F)F)CC1)C(F)(F)F ZINC000020218997 257269006 /nfs/dbraw/zinc/26/90/06/257269006.db2.gz RKHWNUJKWCLCQP-YUMQZZPRSA-N 1 2 310.238 0.450 50 0 DCAALO CC1=C(C(N)=O)[C@@H](c2ccncc2)N2NC(CCCO)=[NH+]C2=N1 ZINC000001795299 395681129 /nfs/dbraw/zinc/68/11/29/395681129.db2.gz XDOUQDBPOYWTHF-CYBMUJFWSA-N 1 2 314.349 0.243 50 0 DCAALO Cc1cnc(C(=O)NC[C@@]2([NH+]3CCOCC3)CCSC2)cn1 ZINC000031941303 395708576 /nfs/dbraw/zinc/70/85/76/395708576.db2.gz MWMFBCBBYUNGHO-HNNXBMFYSA-N 1 2 322.434 0.723 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(Cn2cccn2)cc1 ZINC000032501842 395711070 /nfs/dbraw/zinc/71/10/70/395711070.db2.gz PTNOGHKTTOCMDW-UHFFFAOYSA-N 1 2 314.389 0.993 50 0 DCAALO CC(C)c1noc(CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)n1 ZINC000032905032 395714340 /nfs/dbraw/zinc/71/43/40/395714340.db2.gz WQLPLAJEAOYNCM-LBPRGKRZSA-N 1 2 321.425 0.978 50 0 DCAALO NC(=O)CC[NH+]1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000033782533 395717468 /nfs/dbraw/zinc/71/74/68/395717468.db2.gz HYELSROIZDFATA-QPEQYQDCSA-N 1 2 323.418 0.480 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000035354107 395720433 /nfs/dbraw/zinc/72/04/33/395720433.db2.gz SQMRKIBZXDTLTG-UHFFFAOYSA-N 1 2 323.418 0.750 50 0 DCAALO CC(=O)N1CC[NH+](CC(=O)N2CCc3ccccc3C2)CC1 ZINC000036021653 395722014 /nfs/dbraw/zinc/72/20/14/395722014.db2.gz MSOFUVWWPSNZEJ-UHFFFAOYSA-N 1 2 301.390 0.735 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)CC1 ZINC000035877339 395722017 /nfs/dbraw/zinc/72/20/17/395722017.db2.gz HVAIXBHLSPWCFS-UHFFFAOYSA-N 1 2 323.418 0.971 50 0 DCAALO C[C@@H]1C[N@H+](CC(=O)N2CCN(c3ncccn3)CC2)[C@@H](C)CO1 ZINC000027647438 395695276 /nfs/dbraw/zinc/69/52/76/395695276.db2.gz JNQIWOPHFMZZIY-UONOGXRCSA-N 1 2 319.409 0.234 50 0 DCAALO C[C@@H]1C[N@@H+](CC(=O)N2CCN(c3ncccn3)CC2)[C@@H](C)CO1 ZINC000027647438 395695277 /nfs/dbraw/zinc/69/52/77/395695277.db2.gz JNQIWOPHFMZZIY-UONOGXRCSA-N 1 2 319.409 0.234 50 0 DCAALO CCN(C[C@H]1CN(Cc2[nH+]ccn2C)CCO1)c1cccnn1 ZINC000084774691 395699329 /nfs/dbraw/zinc/69/93/29/395699329.db2.gz NSWPNBJYGSNQHY-CQSZACIVSA-N 1 2 316.409 0.937 50 0 DCAALO CCNC(=O)[C@@H]1C[C@H](NC(=O)CCOC)C[N@@H+]1Cc1ccco1 ZINC000096138583 395746325 /nfs/dbraw/zinc/74/63/25/395746325.db2.gz PFUXZLVQVDBUAT-JSGCOSHPSA-N 1 2 323.393 0.511 50 0 DCAALO CCNC(=O)[C@@H]1C[C@H](NC(=O)CCOC)C[N@H+]1Cc1ccco1 ZINC000096138583 395746327 /nfs/dbraw/zinc/74/63/27/395746327.db2.gz PFUXZLVQVDBUAT-JSGCOSHPSA-N 1 2 323.393 0.511 50 0 DCAALO CCOC(=O)[C@H]([NH3+])CS[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000097466811 395758157 /nfs/dbraw/zinc/75/81/57/395758157.db2.gz PUEJXRMYHGJBIJ-VXGBXAGGSA-N 1 2 322.386 0.942 50 0 DCAALO C[C@@H](CCc1cccn1C)NC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000096440119 395753419 /nfs/dbraw/zinc/75/34/19/395753419.db2.gz WYNPVGHFEOUGQP-GOEBONIOSA-N 1 2 321.469 0.891 50 0 DCAALO C[C@@H](CCc1cccn1C)NC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000096440119 395753421 /nfs/dbraw/zinc/75/34/21/395753421.db2.gz WYNPVGHFEOUGQP-GOEBONIOSA-N 1 2 321.469 0.891 50 0 DCAALO Cc1noc(CNC(=O)N2CC[NH+](Cc3ccccn3)CC2)n1 ZINC000097163464 395755279 /nfs/dbraw/zinc/75/52/79/395755279.db2.gz RTNDZFMLDLGXEC-UHFFFAOYSA-N 1 2 316.365 0.800 50 0 DCAALO Cc1csc(=O)n1CCC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000046888818 395781878 /nfs/dbraw/zinc/78/18/78/395781878.db2.gz AVWFRAHTBRZSIG-LLVKDONJSA-N 1 2 313.423 0.445 50 0 DCAALO CS(=O)(=O)NCC[N@@H+]1C[C@H](O)C[C@H]1c1cc(F)ccc1F ZINC000108128414 395786315 /nfs/dbraw/zinc/78/63/15/395786315.db2.gz WKVMRGDVTBQZAA-MFKMUULPSA-N 1 2 320.361 0.622 50 0 DCAALO CS(=O)(=O)NCC[N@H+]1C[C@H](O)C[C@H]1c1cc(F)ccc1F ZINC000108128414 395786318 /nfs/dbraw/zinc/78/63/18/395786318.db2.gz WKVMRGDVTBQZAA-MFKMUULPSA-N 1 2 320.361 0.622 50 0 DCAALO O=C(NCc1ccc(N2CCCC2)[nH+]c1)[C@H]1CCC(=O)NC1 ZINC000048125249 395808943 /nfs/dbraw/zinc/80/89/43/395808943.db2.gz ZUAABILQZDJROR-ZDUSSCGKSA-N 1 2 302.378 0.824 50 0 DCAALO CC(C)[NH+]1CCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000048286970 395812185 /nfs/dbraw/zinc/81/21/85/395812185.db2.gz UQXBREUOCLSWNU-LBPRGKRZSA-N 1 2 303.428 0.157 50 0 DCAALO CN(CC1(CO)CCOCC1)C(=O)C[N@H+](C)Cc1ccccn1 ZINC000222406527 395852891 /nfs/dbraw/zinc/85/28/91/395852891.db2.gz ZXXIMVZRQOBEDG-UHFFFAOYSA-N 1 2 321.421 0.761 50 0 DCAALO CN(CC1(CO)CCOCC1)C(=O)C[N@@H+](C)Cc1ccccn1 ZINC000222406527 395852893 /nfs/dbraw/zinc/85/28/93/395852893.db2.gz ZXXIMVZRQOBEDG-UHFFFAOYSA-N 1 2 321.421 0.761 50 0 DCAALO O=C(NCCCc1[nH]cc[nH+]1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000222813940 395853267 /nfs/dbraw/zinc/85/32/67/395853267.db2.gz TXGJKJGOTXFQCT-UHFFFAOYSA-N 1 2 313.317 0.302 50 0 DCAALO CN1C(=O)C(=O)N(C[N@H+](C)CCOc2cccc(F)c2)C1=O ZINC000054549674 395902520 /nfs/dbraw/zinc/90/25/20/395902520.db2.gz AMTDONRKXUIZFE-UHFFFAOYSA-N 1 2 309.297 0.514 50 0 DCAALO CN1C(=O)C(=O)N(C[N@@H+](C)CCOc2cccc(F)c2)C1=O ZINC000054549674 395902524 /nfs/dbraw/zinc/90/25/24/395902524.db2.gz AMTDONRKXUIZFE-UHFFFAOYSA-N 1 2 309.297 0.514 50 0 DCAALO O=C(CN1CC[NH2+]CC1=O)N1CCO[C@@H](c2cccs2)C1 ZINC000238084168 395921305 /nfs/dbraw/zinc/92/13/05/395921305.db2.gz BVHWSXUTXHHENL-LLVKDONJSA-N 1 2 309.391 0.080 50 0 DCAALO COCCC[N@H+](CCOC)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000052834043 395871327 /nfs/dbraw/zinc/87/13/27/395871327.db2.gz CRDZWUCCAVPRLP-UHFFFAOYSA-N 1 2 309.370 0.142 50 0 DCAALO COCCC[N@@H+](CCOC)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000052834043 395871332 /nfs/dbraw/zinc/87/13/32/395871332.db2.gz CRDZWUCCAVPRLP-UHFFFAOYSA-N 1 2 309.370 0.142 50 0 DCAALO COC(=O)CC1CC[NH+](Cc2nc3c(cnn3C)c(=O)[nH]2)CC1 ZINC000052863920 395872235 /nfs/dbraw/zinc/87/22/35/395872235.db2.gz OAJLSOPFZKLQNJ-UHFFFAOYSA-N 1 2 319.365 0.844 50 0 DCAALO Cc1ncc(C[N@@H+](C)[C@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)s1 ZINC000229268484 395873732 /nfs/dbraw/zinc/87/37/32/395873732.db2.gz OZSKXULPROJVOQ-ZYHUDNBSSA-N 1 2 324.450 0.996 50 0 DCAALO Cc1ncc(C[N@H+](C)[C@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)s1 ZINC000229268484 395873734 /nfs/dbraw/zinc/87/37/34/395873734.db2.gz OZSKXULPROJVOQ-ZYHUDNBSSA-N 1 2 324.450 0.996 50 0 DCAALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2cccc(OC)c2)CC1 ZINC000057958576 395950205 /nfs/dbraw/zinc/95/02/05/395950205.db2.gz HSSNNHAUFCUCJV-GFCCVEGCSA-N 1 2 320.393 0.661 50 0 DCAALO Cc1nc([C@H]2CCC[N@H+](CCn3c(=O)cc(C)[nH]c3=O)C2)n[nH]1 ZINC000253536391 396029448 /nfs/dbraw/zinc/02/94/48/396029448.db2.gz DRNUSLZTLNFAFO-LBPRGKRZSA-N 1 2 318.381 0.563 50 0 DCAALO Cc1nc([C@H]2CCC[N@@H+](CCn3c(=O)cc(C)[nH]c3=O)C2)n[nH]1 ZINC000253536391 396029452 /nfs/dbraw/zinc/02/94/52/396029452.db2.gz DRNUSLZTLNFAFO-LBPRGKRZSA-N 1 2 318.381 0.563 50 0 DCAALO O=C(NCC1(Cn2cc[nH+]c2)CC1)c1ccc2c(c1)no[n+]2[O-] ZINC000067855231 396036075 /nfs/dbraw/zinc/03/60/75/396036075.db2.gz MYHSDTBNKDUDIJ-UHFFFAOYSA-N 1 2 313.317 0.868 50 0 DCAALO COCCN1C[C@H](NC(=O)c2ccc3[nH+]ccn3c2)CC1=O ZINC000252491995 396020690 /nfs/dbraw/zinc/02/06/90/396020690.db2.gz MAUHKYXIHCQKLY-GFCCVEGCSA-N 1 2 302.334 0.311 50 0 DCAALO CNC(=O)c1[nH]nc2c1C[N@H+](CCn1cc(Cl)cn1)CC2 ZINC000252500858 396021753 /nfs/dbraw/zinc/02/17/53/396021753.db2.gz TWRACTHTXFVNFX-UHFFFAOYSA-N 1 2 308.773 0.678 50 0 DCAALO CNC(=O)c1[nH]nc2c1C[N@@H+](CCn1cc(Cl)cn1)CC2 ZINC000252500858 396021756 /nfs/dbraw/zinc/02/17/56/396021756.db2.gz TWRACTHTXFVNFX-UHFFFAOYSA-N 1 2 308.773 0.678 50 0 DCAALO COC[C@@H](C)S(=O)(=O)NC[C@H](C(C)C)[NH+]1CCOCC1 ZINC000069699304 396087104 /nfs/dbraw/zinc/08/71/04/396087104.db2.gz BBQOAYKTLMUJTJ-CHWSQXEVSA-N 1 2 308.444 0.298 50 0 DCAALO NC(=O)C[N@@H+]1CCC[C@@H](NC(=O)C2(c3ccccc3)CC2)C1 ZINC000069697795 396087130 /nfs/dbraw/zinc/08/71/30/396087130.db2.gz RRMHPAGFFOUVFA-CQSZACIVSA-N 1 2 301.390 0.784 50 0 DCAALO NC(=O)C[N@H+]1CCC[C@@H](NC(=O)C2(c3ccccc3)CC2)C1 ZINC000069697795 396087132 /nfs/dbraw/zinc/08/71/32/396087132.db2.gz RRMHPAGFFOUVFA-CQSZACIVSA-N 1 2 301.390 0.784 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1F ZINC000069840726 396092207 /nfs/dbraw/zinc/09/22/07/396092207.db2.gz IHULNDNOFACIOP-SWLSCSKDSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1F ZINC000069840726 396092210 /nfs/dbraw/zinc/09/22/10/396092210.db2.gz IHULNDNOFACIOP-SWLSCSKDSA-N 1 2 306.341 0.852 50 0 DCAALO O=C(C[N@@H+]1CCCC[C@@H]1Cn1cncn1)Nc1nncs1 ZINC000071876373 396121748 /nfs/dbraw/zinc/12/17/48/396121748.db2.gz MNZBPYGTBWHFAB-SNVBAGLBSA-N 1 2 307.383 0.623 50 0 DCAALO O=C(C[N@H+]1CCCC[C@@H]1Cn1cncn1)Nc1nncs1 ZINC000071876373 396121751 /nfs/dbraw/zinc/12/17/51/396121751.db2.gz MNZBPYGTBWHFAB-SNVBAGLBSA-N 1 2 307.383 0.623 50 0 DCAALO Cc1nc(C)n(C[C@H]2CCC[N@@H+]2CC(=O)Nc2nncs2)n1 ZINC000069587632 396083961 /nfs/dbraw/zinc/08/39/61/396083961.db2.gz YAXJSHMCPUJJNM-LLVKDONJSA-N 1 2 321.410 0.850 50 0 DCAALO Cc1nc(C)n(C[C@H]2CCC[N@H+]2CC(=O)Nc2nncs2)n1 ZINC000069587632 396083963 /nfs/dbraw/zinc/08/39/63/396083963.db2.gz YAXJSHMCPUJJNM-LLVKDONJSA-N 1 2 321.410 0.850 50 0 DCAALO CCNC(=O)C1C[NH+](CC(=O)NC(=O)NCc2ccccc2)C1 ZINC000075094653 396175964 /nfs/dbraw/zinc/17/59/64/396175964.db2.gz KPYXUQBQNCCHDM-UHFFFAOYSA-N 1 2 318.377 0.080 50 0 DCAALO COc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000075604813 396182419 /nfs/dbraw/zinc/18/24/19/396182419.db2.gz GDMAUJYSURMVPL-GJZGRUSLSA-N 1 2 304.390 0.935 50 0 DCAALO COCCO[C@H](C)C(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000076053614 396194759 /nfs/dbraw/zinc/19/47/59/396194759.db2.gz SNGMNZRTTCQJLC-MGPQQGTHSA-N 1 2 300.399 0.217 50 0 DCAALO Cn1c[nH+]cc1CCC(=O)N[C@@H]1CCCN(c2ccnn2C)C1 ZINC000281879384 396246576 /nfs/dbraw/zinc/24/65/76/396246576.db2.gz OSYCZJMPQRFLMI-CYBMUJFWSA-N 1 2 316.409 0.871 50 0 DCAALO CC(=O)NCC(=O)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000078564790 396248280 /nfs/dbraw/zinc/24/82/80/396248280.db2.gz OJMNFMLGPBIAGP-HNNXBMFYSA-N 1 2 305.378 0.312 50 0 DCAALO CC[NH+]1CCN(C(=O)C(=O)Nc2ccc(C(C)=O)cc2)CC1 ZINC000078648374 396250762 /nfs/dbraw/zinc/25/07/62/396250762.db2.gz UPAGVLWGVGHUNE-UHFFFAOYSA-N 1 2 303.362 0.992 50 0 DCAALO CCc1nnsc1C(=O)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000078788541 396254783 /nfs/dbraw/zinc/25/47/83/396254783.db2.gz UYISQXSDHSCOKT-NWDGAFQWSA-N 1 2 310.423 0.772 50 0 DCAALO CN(C)c1noc(C[NH+]2CCC(N3CCCNC3=O)CC2)n1 ZINC000192767075 396437599 /nfs/dbraw/zinc/43/75/99/396437599.db2.gz GRUWFQBMQBIOJW-UHFFFAOYSA-N 1 2 308.386 0.515 50 0 DCAALO O=C(CCCn1cnnn1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000584890989 396633905 /nfs/dbraw/zinc/63/39/05/396633905.db2.gz VXHJCTMUKNITQS-UHFFFAOYSA-N 1 2 303.370 0.589 50 0 DCAALO C[C@H]1CN(C(=O)NCCn2cc[nH+]c2)C[C@@]2(CCCOC2)O1 ZINC000366853278 397394988 /nfs/dbraw/zinc/39/49/88/397394988.db2.gz BWKGKZLZQQMWHL-DZGCQCFKSA-N 1 2 308.382 0.863 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000021351247 415154054 /nfs/dbraw/zinc/15/40/54/415154054.db2.gz MUSYIWXAQQIUCY-CYBMUJFWSA-N 1 2 309.410 0.226 50 0 DCAALO CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)[nH+]1 ZINC000000023472 415124223 /nfs/dbraw/zinc/12/42/23/415124223.db2.gz JELFWSXQTXRMAJ-UHFFFAOYSA-N 1 2 308.367 0.943 50 0 in-vivo DCAALO COCCN1C(=O)C[C@@H]([NH+]2CCN(c3ccccc3)CC2)C1=O ZINC000008774778 415145568 /nfs/dbraw/zinc/14/55/68/415145568.db2.gz QKNUBEYWOFTHRD-OAHLLOKOSA-N 1 2 317.389 0.583 50 0 DCAALO C[C@H]1CCCC[C@]12NC(=O)N(C[NH+]1CCC(C(N)=O)CC1)C2=O ZINC000033029253 415186730 /nfs/dbraw/zinc/18/67/30/415186730.db2.gz NTFROZIUAQQUAJ-ZBEGNZNMSA-N 1 2 322.409 0.642 50 0 DCAALO C[C@H](NC(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)C(N)=O ZINC000048235268 415287692 /nfs/dbraw/zinc/28/76/92/415287692.db2.gz FWWNKJHHOXWTPQ-GXTWGEPZSA-N 1 2 320.393 0.060 50 0 DCAALO C[C@H](NC(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)C(N)=O ZINC000048235268 415287700 /nfs/dbraw/zinc/28/77/00/415287700.db2.gz FWWNKJHHOXWTPQ-GXTWGEPZSA-N 1 2 320.393 0.060 50 0 DCAALO CC(C)=CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ncc[nH]1 ZINC000072148682 415410534 /nfs/dbraw/zinc/41/05/34/415410534.db2.gz GJVFOUWHKUCPEU-ZDUSSCGKSA-N 1 2 319.409 0.525 50 0 DCAALO CC(C)=CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ncc[nH]1 ZINC000072148682 415410540 /nfs/dbraw/zinc/41/05/40/415410540.db2.gz GJVFOUWHKUCPEU-ZDUSSCGKSA-N 1 2 319.409 0.525 50 0 DCAALO CCN(CC)C(=O)C[N@@H+]1CCCC[C@@H]1C(=O)N1CCOCC1 ZINC000066893447 415367440 /nfs/dbraw/zinc/36/74/40/415367440.db2.gz AMWRKJFEMHGUKR-CQSZACIVSA-N 1 2 311.426 0.568 50 0 DCAALO CCN(CC)C(=O)C[N@H+]1CCCC[C@@H]1C(=O)N1CCOCC1 ZINC000066893447 415367448 /nfs/dbraw/zinc/36/74/48/415367448.db2.gz AMWRKJFEMHGUKR-CQSZACIVSA-N 1 2 311.426 0.568 50 0 DCAALO Cc1[nH]ncc1C[NH2+]CCN1CCN(c2ncccn2)CC1 ZINC000097159238 415584835 /nfs/dbraw/zinc/58/48/35/415584835.db2.gz UJZOWWJEUDAXNQ-UHFFFAOYSA-N 1 2 301.398 0.420 50 0 DCAALO O=C1OCC[C@@H]1[N@@H+]1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000106929430 415656353 /nfs/dbraw/zinc/65/63/53/415656353.db2.gz BLDZWLHCVCHROC-LBPRGKRZSA-N 1 2 306.366 0.770 50 0 DCAALO O=C1OCC[C@@H]1[N@H+]1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000106929430 415656360 /nfs/dbraw/zinc/65/63/60/415656360.db2.gz BLDZWLHCVCHROC-LBPRGKRZSA-N 1 2 306.366 0.770 50 0 DCAALO CSCC(=O)N[C@@H]1CC[N@H+](Cc2csc(C)n2)C[C@H]1O ZINC000299758195 416063890 /nfs/dbraw/zinc/06/38/90/416063890.db2.gz OXHXIWIAKHUKBL-VXGBXAGGSA-N 1 2 315.464 0.866 50 0 DCAALO CSCC(=O)N[C@@H]1CC[N@@H+](Cc2csc(C)n2)C[C@H]1O ZINC000299758195 416063894 /nfs/dbraw/zinc/06/38/94/416063894.db2.gz OXHXIWIAKHUKBL-VXGBXAGGSA-N 1 2 315.464 0.866 50 0 DCAALO Nc1nc(N2CCc3[nH]nc(CO)c3C2)cc([C@@H]2CCOC2)[nH+]1 ZINC000299762525 416065692 /nfs/dbraw/zinc/06/56/92/416065692.db2.gz WYOOEOBAPMEHLN-SECBINFHSA-N 1 2 316.365 0.341 50 0 DCAALO CN(C)C(=O)NCC(=O)N1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000299785408 416069153 /nfs/dbraw/zinc/06/91/53/416069153.db2.gz ZNFCQEVTZOJSBJ-UHFFFAOYSA-N 1 2 320.393 0.308 50 0 DCAALO CC(C)(C)OC(=O)[C@]1(C)CCC[N@@H+]1CCN1C(=O)CNC1=O ZINC000585123438 416519134 /nfs/dbraw/zinc/51/91/34/416519134.db2.gz HOGJZKIMCQNMSW-HNNXBMFYSA-N 1 2 311.382 0.734 50 0 DCAALO CC(C)(C)OC(=O)[C@]1(C)CCC[N@H+]1CCN1C(=O)CNC1=O ZINC000585123438 416519138 /nfs/dbraw/zinc/51/91/38/416519138.db2.gz HOGJZKIMCQNMSW-HNNXBMFYSA-N 1 2 311.382 0.734 50 0 DCAALO CCc1[nH+]c2ccccc2n1CCC(=O)NCc1nc(N)n[nH]1 ZINC000426477701 416771887 /nfs/dbraw/zinc/77/18/87/416771887.db2.gz HTKAABZTLLQXOX-UHFFFAOYSA-N 1 2 313.365 1.006 50 0 DCAALO Cc1cnc(C(=O)NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)cn1 ZINC000044911433 302334703 /nfs/dbraw/zinc/33/47/03/302334703.db2.gz OJHYNOCFQBHERX-ZFWWWQNUSA-N 1 2 320.393 0.252 50 0 DCAALO CCCn1ncnc1[C@@H](C)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000534666270 334318859 /nfs/dbraw/zinc/31/88/59/334318859.db2.gz YBCATKLPWWTOOM-GFCCVEGCSA-N 1 2 309.414 0.976 50 0 DCAALO CN(C(=O)[C@H]1COCC[NH2+]1)[C@@H]1CCN(c2ccccc2F)C1=O ZINC000237282048 523910026 /nfs/dbraw/zinc/91/00/26/523910026.db2.gz LXDUBAUSOCNYRD-TZMCWYRMSA-N 1 2 321.352 0.378 50 0 DCAALO CCOc1cnc(C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)cn1 ZINC000189197264 545920952 /nfs/dbraw/zinc/92/09/52/545920952.db2.gz OOHFIDYVSKZZNC-LBPRGKRZSA-N 1 2 306.366 0.422 50 0 DCAALO CN1CC[N@H+](C)C[C@H]1CNC(=O)c1cccc2c1CCC2=O ZINC000670442513 547092262 /nfs/dbraw/zinc/09/22/62/547092262.db2.gz FAZINHBENLEPIX-GFCCVEGCSA-N 1 2 301.390 0.791 50 0 DCAALO CN1CC[N@@H+](C)C[C@H]1CNC(=O)c1cccc2c1CCC2=O ZINC000670442513 547092267 /nfs/dbraw/zinc/09/22/67/547092267.db2.gz FAZINHBENLEPIX-GFCCVEGCSA-N 1 2 301.390 0.791 50 0 DCAALO C[C@H](CN(C)c1cncc(C(=O)N(C)C)n1)[NH+]1CCOCC1 ZINC000670472050 547101818 /nfs/dbraw/zinc/10/18/18/547101818.db2.gz XFGTXAGNIGXEHE-GFCCVEGCSA-N 1 2 307.398 0.335 50 0 DCAALO COC(OC)C(=O)N1CC[NH+](CCO[C@@H]2CCCCO2)CC1 ZINC000857706523 670940179 /nfs/dbraw/zinc/94/01/79/670940179.db2.gz YENWLXWWPGPYDC-CYBMUJFWSA-N 1 2 316.398 0.293 50 0 DCAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O ZINC000822620011 758203334 /nfs/dbraw/zinc/20/33/34/758203334.db2.gz ZNHLRUMCCFDMEG-NSHDSACASA-N 1 2 305.338 0.049 50 0 DCAALO Cc1noc(C[NH+]2CCC(CNC(=O)c3cncn3C)CC2)n1 ZINC000825300478 758803546 /nfs/dbraw/zinc/80/35/46/758803546.db2.gz LBNUKERHPUVDET-UHFFFAOYSA-N 1 2 318.381 0.754 50 0 DCAALO O=C(CN1CCCC1=O)NC[C@H]1CCC[N@H+](Cc2ncc[nH]2)C1 ZINC000827831796 758887434 /nfs/dbraw/zinc/88/74/34/758887434.db2.gz HXIVTJLUFIAKFV-CYBMUJFWSA-N 1 2 319.409 0.360 50 0 DCAALO O=C(CN1CCCC1=O)NC[C@H]1CCC[N@@H+](Cc2ncc[nH]2)C1 ZINC000827831796 758887443 /nfs/dbraw/zinc/88/74/43/758887443.db2.gz HXIVTJLUFIAKFV-CYBMUJFWSA-N 1 2 319.409 0.360 50 0 DCAALO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)c1cccc(C(N)=O)n1 ZINC000585084984 766270682 /nfs/dbraw/zinc/27/06/82/766270682.db2.gz WMQPMZOZUREHMK-BXUZGUMPSA-N 1 2 318.377 0.116 50 0 DCAALO Cc1c(C)c(N(C)C[C@@H](O)C[NH+]2CCOCC2)nnc1Cl ZINC000585118243 766285894 /nfs/dbraw/zinc/28/58/94/766285894.db2.gz IABYSYIZIVVFTC-GFCCVEGCSA-N 1 2 314.817 0.876 50 0 DCAALO CCC[C@@H]1CN(CC(=O)NC2CC2)CC[N@@H+]1CC(=O)NC1CC1 ZINC000079058951 185151337 /nfs/dbraw/zinc/15/13/37/185151337.db2.gz UXTWKYYAZYMXID-OAHLLOKOSA-N 1 2 322.453 0.330 50 0 DCAALO CCC[C@@H]1CN(CC(=O)NC2CC2)CC[N@H+]1CC(=O)NC1CC1 ZINC000079058951 185151339 /nfs/dbraw/zinc/15/13/39/185151339.db2.gz UXTWKYYAZYMXID-OAHLLOKOSA-N 1 2 322.453 0.330 50 0 DCAALO CCC[C@@H]1C[N@H+](CC(=O)NC2CC2)CCN1CC(=O)NC1CC1 ZINC000079058951 185151342 /nfs/dbraw/zinc/15/13/42/185151342.db2.gz UXTWKYYAZYMXID-OAHLLOKOSA-N 1 2 322.453 0.330 50 0 DCAALO CCC[C@@H]1C[N@@H+](CC(=O)NC2CC2)CCN1CC(=O)NC1CC1 ZINC000079058951 185151344 /nfs/dbraw/zinc/15/13/44/185151344.db2.gz UXTWKYYAZYMXID-OAHLLOKOSA-N 1 2 322.453 0.330 50 0 DCAALO CS(=O)(=O)N1CCN(c2cc(-n3cccc3)nc[nH+]2)CC1 ZINC000090607850 185306451 /nfs/dbraw/zinc/30/64/51/185306451.db2.gz NMOOJEAHFUBAGF-UHFFFAOYSA-N 1 2 307.379 0.349 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000097016347 185397576 /nfs/dbraw/zinc/39/75/76/185397576.db2.gz ZAPULQDBNHIBSJ-HOCLYGCPSA-N 1 2 311.426 0.655 50 0 DCAALO COCCC1(CNC(=O)NC[C@@H]2CN(C)CC[N@@H+]2C)CCC1 ZINC000083881667 192388974 /nfs/dbraw/zinc/38/89/74/192388974.db2.gz PONKMZMAPMYMKW-CQSZACIVSA-N 1 2 312.458 0.738 50 0 DCAALO COCCC1(CNC(=O)NC[C@@H]2CN(C)CC[N@H+]2C)CCC1 ZINC000083881667 192388978 /nfs/dbraw/zinc/38/89/78/192388978.db2.gz PONKMZMAPMYMKW-CQSZACIVSA-N 1 2 312.458 0.738 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1C ZINC000072141685 191049712 /nfs/dbraw/zinc/04/97/12/191049712.db2.gz WIGHPZMAHMFOJF-AWEZNQCLSA-N 1 2 319.405 0.749 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1C ZINC000072141685 191049715 /nfs/dbraw/zinc/04/97/15/191049715.db2.gz WIGHPZMAHMFOJF-AWEZNQCLSA-N 1 2 319.405 0.749 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2cnn(-c3ccccn3)c2)CC1 ZINC000072239005 191082319 /nfs/dbraw/zinc/08/23/19/191082319.db2.gz UCFOPIVHXGJAAN-UHFFFAOYSA-N 1 2 307.379 0.203 50 0 DCAALO C[C@@H](NC(=O)C(=O)NC[C@H](C)[NH+]1CCOCC1)c1cccnc1 ZINC000253408140 186308115 /nfs/dbraw/zinc/30/81/15/186308115.db2.gz XDRWIEDJVYBYGC-QWHCGFSZSA-N 1 2 320.393 0.096 50 0 DCAALO C[C@H](CNC(=O)C(=O)N[C@@H](C)c1cccnc1)[NH+]1CCOCC1 ZINC000253408136 186308461 /nfs/dbraw/zinc/30/84/61/186308461.db2.gz XDRWIEDJVYBYGC-OLZOCXBDSA-N 1 2 320.393 0.096 50 0 DCAALO Cn1c(C[NH+]2CCCC2)nnc1[C@@H]1CCCN(C(=O)CCO)C1 ZINC000072479477 191180066 /nfs/dbraw/zinc/18/00/66/191180066.db2.gz KDBOTGJLEOBATD-CYBMUJFWSA-N 1 2 321.425 0.499 50 0 DCAALO C[C@@H](CNC(=O)NC[C@H]1CN(C)CC[N@@H+]1C)Oc1ccccc1 ZINC000073060660 191274496 /nfs/dbraw/zinc/27/44/96/191274496.db2.gz VGJGUROWVVBEIT-GJZGRUSLSA-N 1 2 320.437 0.999 50 0 DCAALO C[C@@H](CNC(=O)NC[C@H]1CN(C)CC[N@H+]1C)Oc1ccccc1 ZINC000073060660 191274497 /nfs/dbraw/zinc/27/44/97/191274497.db2.gz VGJGUROWVVBEIT-GJZGRUSLSA-N 1 2 320.437 0.999 50 0 DCAALO CCOC(=O)c1ccccc1NC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000004539072 181121799 /nfs/dbraw/zinc/12/17/99/181121799.db2.gz OIPAFJCKSWLIMI-GFCCVEGCSA-N 1 2 305.334 0.280 50 0 DCAALO Cc1nc(C[NH+]2CCC3(CCC(=O)N(CCO)C3)CC2)no1 ZINC000091708061 193095352 /nfs/dbraw/zinc/09/53/52/193095352.db2.gz FPWJXOJCWVKMRS-UHFFFAOYSA-N 1 2 308.382 0.575 50 0 DCAALO Cc1c(Cl)c(C(=O)N[C@@H](C)C[NH+]2CCOCC2)nn1C ZINC000022238448 182314269 /nfs/dbraw/zinc/31/42/69/182314269.db2.gz PEHYFXPAFXLCIM-VIFPVBQESA-N 1 2 300.790 0.832 50 0 DCAALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)c1ccc(=O)[nH]c1 ZINC000041419636 183190165 /nfs/dbraw/zinc/19/01/65/183190165.db2.gz PGTGZISMZBWQFN-HNNXBMFYSA-N 1 2 323.418 0.313 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000042535924 183281957 /nfs/dbraw/zinc/28/19/57/183281957.db2.gz UCIFARJPQYZYRW-NSHDSACASA-N 1 2 314.411 0.059 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)N1CCC(C(N)=O)CC1 ZINC000042949370 183320961 /nfs/dbraw/zinc/32/09/61/183320961.db2.gz GRMWWBJJPDZAEC-UHFFFAOYSA-N 1 2 305.382 0.555 50 0 DCAALO O=S(=O)(N1CCCC1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000058392153 184111497 /nfs/dbraw/zinc/11/14/97/184111497.db2.gz WIYLZRCFEQBGQR-ZDUSSCGKSA-N 1 2 303.428 0.124 50 0 DCAALO COCCOc1ncccc1C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000058323451 184105426 /nfs/dbraw/zinc/10/54/26/184105426.db2.gz SQMXSNGYRCAPMT-GFCCVEGCSA-N 1 2 309.366 0.167 50 0 DCAALO COCCOc1ncccc1C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000058323451 184105428 /nfs/dbraw/zinc/10/54/28/184105428.db2.gz SQMXSNGYRCAPMT-GFCCVEGCSA-N 1 2 309.366 0.167 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)Nc2ncccc2C)CC1 ZINC000065393133 184334056 /nfs/dbraw/zinc/33/40/56/184334056.db2.gz FJNMDQZEXILKSA-UHFFFAOYSA-N 1 2 305.382 0.676 50 0 DCAALO COCCn1cc(NC(=O)N[C@H](C)C[NH+]2CCOCC2)cn1 ZINC000065418209 184341399 /nfs/dbraw/zinc/34/13/99/184341399.db2.gz BJSQYHQEQBOLOX-GFCCVEGCSA-N 1 2 311.386 0.372 50 0 DCAALO CC[N@H+](CC(=O)N1CCNC(=O)C1)Cc1ccc(F)c(F)c1 ZINC000065548450 184364528 /nfs/dbraw/zinc/36/45/28/184364528.db2.gz RTYKOCLJASBXHU-UHFFFAOYSA-N 1 2 311.332 0.745 50 0 DCAALO CC[N@@H+](CC(=O)N1CCNC(=O)C1)Cc1ccc(F)c(F)c1 ZINC000065548450 184364530 /nfs/dbraw/zinc/36/45/30/184364530.db2.gz RTYKOCLJASBXHU-UHFFFAOYSA-N 1 2 311.332 0.745 50 0 DCAALO CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000065516805 184358555 /nfs/dbraw/zinc/35/85/55/184358555.db2.gz LOUDNTMDTKBLHW-OCCSQVGLSA-N 1 2 323.393 0.481 50 0 DCAALO CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000065516805 184358556 /nfs/dbraw/zinc/35/85/56/184358556.db2.gz LOUDNTMDTKBLHW-OCCSQVGLSA-N 1 2 323.393 0.481 50 0 DCAALO CCOC(=O)[C@@H](C)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000067386630 184464118 /nfs/dbraw/zinc/46/41/18/184464118.db2.gz VPTZCJXVHJAZKP-CQSZACIVSA-N 1 2 311.426 0.568 50 0 DCAALO CO[C@@H]1C[C@H]2C(=O)N([C@@H]3CCN(c4cccc[nH+]4)C3)C(=O)N2C1 ZINC000328588528 532970598 /nfs/dbraw/zinc/97/05/98/532970598.db2.gz RZWOFHOICYXAAX-UPJWGTAASA-N 1 2 316.361 0.712 50 0 DCAALO CCOC(=O)c1cnc(N[C@H](CO)C[NH+]2CCOCC2)nc1C ZINC000521398674 257234537 /nfs/dbraw/zinc/23/45/37/257234537.db2.gz YGLSAWQCYMGDLE-LBPRGKRZSA-N 1 2 324.381 0.067 50 0 DCAALO Cc1cccnc1C[NH+]1CCN(C(=O)Cn2ccnn2)CC1 ZINC000426589077 257245807 /nfs/dbraw/zinc/24/58/07/257245807.db2.gz QVWFDHDJTNACGS-UHFFFAOYSA-N 1 2 300.366 0.326 50 0 DCAALO Cn1cc[nH+]c1CNC(=O)[C@@H](Cc1ccccc1)n1cnnn1 ZINC000426545142 257246747 /nfs/dbraw/zinc/24/67/47/257246747.db2.gz VQNAIBZCPMRKSJ-CYBMUJFWSA-N 1 2 311.349 0.507 50 0 DCAALO Nc1nonc1-c1nc2ccccc2n1Cc1nc(N)nc(N)[nH+]1 ZINC000008439258 395684688 /nfs/dbraw/zinc/68/46/88/395684688.db2.gz LUGSNZJELBRNBF-UHFFFAOYSA-N 1 2 324.308 0.066 50 0 DCAALO O=C(CNc1nc(Cl)nc2nc[nH]c21)NCCc1c[nH+]c[nH]1 ZINC000009421180 395685276 /nfs/dbraw/zinc/68/52/76/395685276.db2.gz ZZHPAVKMIKXZMM-UHFFFAOYSA-N 1 2 320.744 0.500 50 0 DCAALO O=C(CNc1nc(Cl)nc2nc[nH]c21)NCCc1c[nH]c[nH+]1 ZINC000009421180 395685277 /nfs/dbraw/zinc/68/52/77/395685277.db2.gz ZZHPAVKMIKXZMM-UHFFFAOYSA-N 1 2 320.744 0.500 50 0 DCAALO NC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012809323 395687977 /nfs/dbraw/zinc/68/79/77/395687977.db2.gz XJWOYFDJSTXVIT-UHFFFAOYSA-N 1 2 304.346 0.838 50 0 DCAALO CCOCCCNC(=O)Cn1nnnc1C[NH+]1CCC(C)CC1 ZINC000012717242 395688039 /nfs/dbraw/zinc/68/80/39/395688039.db2.gz UKAXRABPBJMUDD-UHFFFAOYSA-N 1 2 324.429 0.448 50 0 DCAALO C[C@@H]1C[C@H]1C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462334 395692405 /nfs/dbraw/zinc/69/24/05/395692405.db2.gz XKDJWXHCVZJHOG-GHMZBOCLSA-N 1 2 300.366 0.668 50 0 DCAALO CC(C)NC(=O)C[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000024245232 395692835 /nfs/dbraw/zinc/69/28/35/395692835.db2.gz MONSRPMBCKZITH-UHFFFAOYSA-N 1 2 317.397 0.010 50 0 DCAALO CC(=O)N[C@@H](C)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000025407315 395693493 /nfs/dbraw/zinc/69/34/93/395693493.db2.gz WYMAWEXELUSQGU-NSHDSACASA-N 1 2 306.366 0.059 50 0 DCAALO C[C@@H](O)C[NH+]1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1 ZINC000085467241 395700927 /nfs/dbraw/zinc/70/09/27/395700927.db2.gz HKWHGKKQZZCWQH-GFCCVEGCSA-N 1 2 316.398 0.654 50 0 DCAALO CCCS(=O)(=O)N1CC[NH+](C[C@H](O)c2ccco2)CC1 ZINC000030534443 395702959 /nfs/dbraw/zinc/70/29/59/395702959.db2.gz NEVLXFYDJHHONY-LBPRGKRZSA-N 1 2 302.396 0.670 50 0 DCAALO O=C(NCCO)c1nc(-c2ccc(Cn3cc[nH+]c3)cc2)no1 ZINC000031808739 395708493 /nfs/dbraw/zinc/70/84/93/395708493.db2.gz NQJYJDZKBBVXKT-UHFFFAOYSA-N 1 2 313.317 0.704 50 0 DCAALO Cc1cc(S(N)(=O)=O)sc1C(=O)N1CC[N@@H+](C)C[C@H]1C ZINC000089608836 395713519 /nfs/dbraw/zinc/71/35/19/395713519.db2.gz YGBAAZUQRXWTDX-SECBINFHSA-N 1 2 317.436 0.480 50 0 DCAALO Cc1cc(S(N)(=O)=O)sc1C(=O)N1CC[N@H+](C)C[C@H]1C ZINC000089608836 395713520 /nfs/dbraw/zinc/71/35/20/395713520.db2.gz YGBAAZUQRXWTDX-SECBINFHSA-N 1 2 317.436 0.480 50 0 DCAALO CC(C)N1C[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1=O ZINC000032815913 395713630 /nfs/dbraw/zinc/71/36/30/395713630.db2.gz RURLRJBWPNMTMN-AWEZNQCLSA-N 1 2 316.405 0.987 50 0 DCAALO CC(=O)N(Cc1ncc(C)o1)[C@@H]1CC[N@@H+]([C@@H]2CCOC2=O)C1 ZINC000089702315 395714538 /nfs/dbraw/zinc/71/45/38/395714538.db2.gz FOBCNVOUWSVQMH-CHWSQXEVSA-N 1 2 307.350 0.721 50 0 DCAALO CC(=O)N(Cc1ncc(C)o1)[C@@H]1CC[N@H+]([C@@H]2CCOC2=O)C1 ZINC000089702315 395714539 /nfs/dbraw/zinc/71/45/39/395714539.db2.gz FOBCNVOUWSVQMH-CHWSQXEVSA-N 1 2 307.350 0.721 50 0 DCAALO O=C(CN1CC[NH+](C[C@H](O)c2ccccc2F)CC1)NC1CC1 ZINC000028914652 395696393 /nfs/dbraw/zinc/69/63/93/395696393.db2.gz DTCVIZOSZSFGHH-INIZCTEOSA-N 1 2 321.396 0.755 50 0 DCAALO Cc1sc2ncn(C[C@H](O)C[NH+]3CCOCC3)c(=O)c2c1C ZINC000029333994 395697588 /nfs/dbraw/zinc/69/75/88/395697588.db2.gz FPMJGPVHOJWTEI-GFCCVEGCSA-N 1 2 323.418 0.768 50 0 DCAALO CCCN1C(=O)N[C@H](CC(=O)N2CCc3[nH]c[nH+]c3C2)C1=O ZINC000096138130 395746043 /nfs/dbraw/zinc/74/60/43/395746043.db2.gz BSECNOSQYGLRNW-SNVBAGLBSA-N 1 2 305.338 0.015 50 0 DCAALO CCCN1C(=O)N[C@H](CC(=O)N2CCc3[nH+]c[nH]c3C2)C1=O ZINC000096138130 395746045 /nfs/dbraw/zinc/74/60/45/395746045.db2.gz BSECNOSQYGLRNW-SNVBAGLBSA-N 1 2 305.338 0.015 50 0 DCAALO O=C(N[C@@H]1CCc2[nH+]ccn2C1)[C@@H]1CC(=O)N(CC2CC2)C1 ZINC000097197929 395755642 /nfs/dbraw/zinc/75/56/42/395755642.db2.gz ULQNLFMYSNGFJK-CHWSQXEVSA-N 1 2 302.378 0.573 50 0 DCAALO C[C@@H](C(N)=O)N1CC[NH+](CCC(=O)c2ccc(F)cc2)CC1 ZINC000097232030 395756493 /nfs/dbraw/zinc/75/64/93/395756493.db2.gz XAVZTQZKEIWKIQ-LBPRGKRZSA-N 1 2 307.369 0.890 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1CC(=O)Nc2ccccc21 ZINC000046889713 395782359 /nfs/dbraw/zinc/78/23/59/395782359.db2.gz JXDLAMNHFMUMKR-TZMCWYRMSA-N 1 2 317.389 0.949 50 0 DCAALO CCN1CC[N@H+](Cc2ccc(OCC(N)=O)cc2)C[C@H](O)C1 ZINC000097773055 395761076 /nfs/dbraw/zinc/76/10/76/395761076.db2.gz UATKSVIOIMTXCE-CQSZACIVSA-N 1 2 307.394 0.049 50 0 DCAALO CCN1CC[N@@H+](Cc2ccc(OCC(N)=O)cc2)C[C@H](O)C1 ZINC000097773055 395761077 /nfs/dbraw/zinc/76/10/77/395761077.db2.gz UATKSVIOIMTXCE-CQSZACIVSA-N 1 2 307.394 0.049 50 0 DCAALO O=c1c(=O)c(NCc2ccccn2)c1NCCCn1cc[nH+]c1 ZINC000101695699 395766718 /nfs/dbraw/zinc/76/67/18/395766718.db2.gz XPRYDUCMNNWBFV-UHFFFAOYSA-N 1 2 311.345 0.988 50 0 DCAALO O=C1C[C@@H]([NH2+][C@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccc1 ZINC000102439425 395769981 /nfs/dbraw/zinc/76/99/81/395769981.db2.gz WBHBBEUMIDCPBF-CMPLNLGQSA-N 1 2 308.359 0.095 50 0 DCAALO CC(C)Cn1c[nH+]cc1CNC(=O)CN1C(=O)NC(C)(C)C1=O ZINC000223124811 395854091 /nfs/dbraw/zinc/85/40/91/395854091.db2.gz BYOZIFXEYJKIFC-UHFFFAOYSA-N 1 2 321.381 0.486 50 0 DCAALO CCNC(=O)CN1CC[NH+](Cc2cccc3c2OCCO3)CC1 ZINC000054173569 395895404 /nfs/dbraw/zinc/89/54/04/395895404.db2.gz LKOLKZAXVNTOPO-UHFFFAOYSA-N 1 2 319.405 0.712 50 0 DCAALO CCNC(=O)C[NH+]1CCN(Cc2cccc3c2OCCO3)CC1 ZINC000054173569 395895406 /nfs/dbraw/zinc/89/54/06/395895406.db2.gz LKOLKZAXVNTOPO-UHFFFAOYSA-N 1 2 319.405 0.712 50 0 DCAALO Cc1noc(C2CC[NH+](CC(=O)NC[C@@H]3CCCO3)CC2)n1 ZINC000054347541 395897927 /nfs/dbraw/zinc/89/79/27/395897927.db2.gz CTGNOXJYYCHJCK-ZDUSSCGKSA-N 1 2 308.382 0.853 50 0 DCAALO C[N@@H+]1C[C@@H](NC(=O)CC2=CSC3=[NH+]CCCN23)C[C@H]1C(=O)[O-] ZINC000244882841 395926135 /nfs/dbraw/zinc/92/61/35/395926135.db2.gz YAEYXQMNUDXVPV-ONGXEEELSA-N 1 2 324.406 0.300 50 0 DCAALO COc1ccc(CN(C)C(=O)[C@@H](C)[N@H+](C)CC(N)=O)cc1F ZINC000052831589 395870998 /nfs/dbraw/zinc/87/09/98/395870998.db2.gz GDYXENFXWGUNRF-SNVBAGLBSA-N 1 2 311.357 0.598 50 0 DCAALO COc1ccc(CN(C)C(=O)[C@@H](C)[N@@H+](C)CC(N)=O)cc1F ZINC000052831589 395871001 /nfs/dbraw/zinc/87/10/01/395871001.db2.gz GDYXENFXWGUNRF-SNVBAGLBSA-N 1 2 311.357 0.598 50 0 DCAALO C[C@H](C(=O)N1CCCC1)[N@@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000229778506 395876672 /nfs/dbraw/zinc/87/66/72/395876672.db2.gz HDQCIPSKGDISKP-VXGBXAGGSA-N 1 2 303.428 0.011 50 0 DCAALO C[C@H](C(=O)N1CCCC1)[N@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000229778506 395876676 /nfs/dbraw/zinc/87/66/76/395876676.db2.gz HDQCIPSKGDISKP-VXGBXAGGSA-N 1 2 303.428 0.011 50 0 DCAALO CN1N=C(C(=O)N2CCN(c3cccc[nH+]3)CC2)CCC1=O ZINC000053163052 395877419 /nfs/dbraw/zinc/87/74/19/395877419.db2.gz AGGZFEFEKUNAKV-UHFFFAOYSA-N 1 2 301.350 0.338 50 0 DCAALO CC(C)CNC(=O)Cn1ncc2c1nc[nH+]c2N1CCOCC1 ZINC000065295126 395991971 /nfs/dbraw/zinc/99/19/71/395991971.db2.gz BSNKKMBKYPJYAD-UHFFFAOYSA-N 1 2 318.381 0.435 50 0 DCAALO CO[C@H](C)CS(=O)(=O)N1CCC[C@@H](c2[nH+]ccn2C)C1 ZINC000253428355 396028745 /nfs/dbraw/zinc/02/87/45/396028745.db2.gz AEEGZCFAJOJCRK-VXGBXAGGSA-N 1 2 301.412 0.964 50 0 DCAALO CO[C@H](C)CS(=O)(=O)N1CCC[C@H](c2[nH+]ccn2C)C1 ZINC000253428343 396028992 /nfs/dbraw/zinc/02/89/92/396028992.db2.gz AEEGZCFAJOJCRK-NEPJUHHUSA-N 1 2 301.412 0.964 50 0 DCAALO COc1ccc(C[N@@H+]2CCN3CCN(C)C(=O)[C@H]3C2)cc1F ZINC000067920040 396038970 /nfs/dbraw/zinc/03/89/70/396038970.db2.gz IJUMJEBLXFANDV-CQSZACIVSA-N 1 2 307.369 0.793 50 0 DCAALO COc1ccc(C[N@H+]2CCN3CCN(C)C(=O)[C@H]3C2)cc1F ZINC000067920040 396038974 /nfs/dbraw/zinc/03/89/74/396038974.db2.gz IJUMJEBLXFANDV-CQSZACIVSA-N 1 2 307.369 0.793 50 0 DCAALO CC[C@H](C)NC(=O)NC1CC[NH+](CCS(C)(=O)=O)CC1 ZINC000069148544 396072036 /nfs/dbraw/zinc/07/20/36/396072036.db2.gz CFRPABURRVCVJO-NSHDSACASA-N 1 2 305.444 0.593 50 0 DCAALO Cc1noc([C@H]2CCC[N@@H+](Cc3nc(N)nc(N(C)C)n3)C2)n1 ZINC000069705919 396087726 /nfs/dbraw/zinc/08/77/26/396087726.db2.gz HLBVRIMHVRYLAB-JTQLQIEISA-N 1 2 318.385 0.591 50 0 DCAALO Cc1noc([C@H]2CCC[N@H+](Cc3nc(N)nc(N(C)C)n3)C2)n1 ZINC000069705919 396087730 /nfs/dbraw/zinc/08/77/30/396087730.db2.gz HLBVRIMHVRYLAB-JTQLQIEISA-N 1 2 318.385 0.591 50 0 DCAALO CCn1cc[nH+]c1CN1CCCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000069738380 396088165 /nfs/dbraw/zinc/08/81/65/396088165.db2.gz JPQFCFXSERROLL-CQSZACIVSA-N 1 2 306.410 0.974 50 0 DCAALO CCn1ccnc1C[N@@H+]1CCCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000069738380 396088169 /nfs/dbraw/zinc/08/81/69/396088169.db2.gz JPQFCFXSERROLL-CQSZACIVSA-N 1 2 306.410 0.974 50 0 DCAALO CCn1ccnc1C[N@H+]1CCCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000069738380 396088173 /nfs/dbraw/zinc/08/81/73/396088173.db2.gz JPQFCFXSERROLL-CQSZACIVSA-N 1 2 306.410 0.974 50 0 DCAALO C[C@H](O)C[NH+]1CCN(C(=O)c2cn(C)nc2C(F)(F)F)CC1 ZINC000069773747 396090451 /nfs/dbraw/zinc/09/04/51/396090451.db2.gz SUHIUBHOHJFAQN-VIFPVBQESA-N 1 2 320.315 0.578 50 0 DCAALO Cc1cc(N2CCN(C(=O)c3cn[nH]n3)CC2)nc(C(C)C)[nH+]1 ZINC000071819791 396116226 /nfs/dbraw/zinc/11/62/26/396116226.db2.gz AHDXXHWDXSWZPM-UHFFFAOYSA-N 1 2 315.381 0.989 50 0 DCAALO CN(C)c1cc(CNC(=O)NCC2(O)CCOCC2)cc[nH+]1 ZINC000171421929 396117257 /nfs/dbraw/zinc/11/72/57/396117257.db2.gz BLXRBMQAWZXJGH-UHFFFAOYSA-N 1 2 308.382 0.488 50 0 DCAALO CC(C)COC[C@H](C)NC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000071897755 396124506 /nfs/dbraw/zinc/12/45/06/396124506.db2.gz KGMCOPBFPGSCQL-KBPBESRZSA-N 1 2 300.447 0.593 50 0 DCAALO CC(C)COC[C@H](C)NC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000071897755 396124509 /nfs/dbraw/zinc/12/45/09/396124509.db2.gz KGMCOPBFPGSCQL-KBPBESRZSA-N 1 2 300.447 0.593 50 0 DCAALO C[C@@H]1CN(Cc2[nH+]ccn2C)CCN1c1ccc2nncn2n1 ZINC000069459217 396079647 /nfs/dbraw/zinc/07/96/47/396079647.db2.gz QKSMQGYRYIUDIZ-GFCCVEGCSA-N 1 2 312.381 0.569 50 0 DCAALO COc1cccc(/C=C/C(=O)N2CCC[N@H+](CC(N)=O)CC2)c1 ZINC000069593577 396083491 /nfs/dbraw/zinc/08/34/91/396083491.db2.gz NTSLJYLPLQDUQM-VOTSOKGWSA-N 1 2 317.389 0.728 50 0 DCAALO COc1cccc(/C=C/C(=O)N2CCC[N@@H+](CC(N)=O)CC2)c1 ZINC000069593577 396083494 /nfs/dbraw/zinc/08/34/94/396083494.db2.gz NTSLJYLPLQDUQM-VOTSOKGWSA-N 1 2 317.389 0.728 50 0 DCAALO c1ncn(C[C@@H]2CCC[N@@H+]2Cc2nnnn2-c2ccccc2)n1 ZINC000069601094 396084820 /nfs/dbraw/zinc/08/48/20/396084820.db2.gz CSKAEMBBMGXSIF-AWEZNQCLSA-N 1 2 310.365 0.918 50 0 DCAALO c1ncn(C[C@@H]2CCC[N@H+]2Cc2nnnn2-c2ccccc2)n1 ZINC000069601094 396084823 /nfs/dbraw/zinc/08/48/23/396084823.db2.gz CSKAEMBBMGXSIF-AWEZNQCLSA-N 1 2 310.365 0.918 50 0 DCAALO Cn1cc(S(=O)(=O)N2CCc3c[nH+]ccc32)cc1C(N)=O ZINC000176737091 396159910 /nfs/dbraw/zinc/15/99/10/396159910.db2.gz GQGNEUKESOSQOU-UHFFFAOYSA-N 1 2 306.347 0.270 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3nnc(C)o3)C[C@H]2C)CC1 ZINC000076055567 396194814 /nfs/dbraw/zinc/19/48/14/396194814.db2.gz DOSFRJLIXYJCDD-BXUZGUMPSA-N 1 2 307.398 0.362 50 0 DCAALO Cc1cc(OCC(=O)N2C[C@@H](C)[C@H]([NH+]3CCOCC3)C2)no1 ZINC000076053945 396194929 /nfs/dbraw/zinc/19/49/29/396194929.db2.gz QBFQAGYRNUJDKE-DGCLKSJQSA-N 1 2 309.366 0.541 50 0 DCAALO C[C@H](C(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1)N1CCCCC1=O ZINC000076055048 396195035 /nfs/dbraw/zinc/19/50/35/396195035.db2.gz BALFSZAZMDGRQM-KFWWJZLASA-N 1 2 323.437 0.567 50 0 DCAALO CS(=O)(=O)N1CCO[C@@H](Cn2cc[nH+]c2-c2ccncc2)C1 ZINC000077298194 396216983 /nfs/dbraw/zinc/21/69/83/396216983.db2.gz VZDHYXIFZTUFOY-ZDUSSCGKSA-N 1 2 322.390 0.606 50 0 DCAALO CCn1c(C[NH+](C)C)nnc1C1CCN(C(=O)COC)CC1 ZINC000077428582 396222126 /nfs/dbraw/zinc/22/21/26/396222126.db2.gz YSSZSTMJZRJCRI-UHFFFAOYSA-N 1 2 309.414 0.712 50 0 DCAALO Cc1c[nH]c([C@H](C)NS(=O)(=O)c2cc(C(N)=O)cs2)[nH+]1 ZINC000584890304 396632900 /nfs/dbraw/zinc/63/29/00/396632900.db2.gz ZDIHWFNPMFEZIN-ZETCQYMHSA-N 1 2 314.392 0.918 50 0 DCAALO CSC[C@@H](C)C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000066824252 158037176 /nfs/dbraw/zinc/03/71/76/158037176.db2.gz BZQQBLMUIZRVRE-CYBMUJFWSA-N 1 2 323.466 0.714 50 0 DCAALO CSC[C@H](C)C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000066824251 158038094 /nfs/dbraw/zinc/03/80/94/158038094.db2.gz BZQQBLMUIZRVRE-ZDUSSCGKSA-N 1 2 323.466 0.714 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(-n2cncn2)cc1 ZINC000025707393 415164642 /nfs/dbraw/zinc/16/46/42/415164642.db2.gz HQCUSBGIVSCFGK-UHFFFAOYSA-N 1 2 301.350 0.329 50 0 DCAALO O=C(CN1CC[NH+](C[C@H](O)c2ccc(F)cc2)CC1)NC1CC1 ZINC000025300966 415163236 /nfs/dbraw/zinc/16/32/36/415163236.db2.gz HJKNGAWOGKZWLS-INIZCTEOSA-N 1 2 321.396 0.755 50 0 DCAALO O=C1CCc2cc(S(=O)(=O)NCCn3cc[nH+]c3)ccc2N1 ZINC000025872900 415166358 /nfs/dbraw/zinc/16/63/58/415166358.db2.gz YALLRSWCTGRUFE-UHFFFAOYSA-N 1 2 320.374 0.746 50 0 DCAALO C[C@H](C(=O)N1CC[NH+](Cc2ccncc2)CC1)n1cncn1 ZINC000045198512 415242875 /nfs/dbraw/zinc/24/28/75/415242875.db2.gz XMSNMCNAKDEXGL-CYBMUJFWSA-N 1 2 300.366 0.579 50 0 DCAALO CCNC(=O)CN1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000044739411 415224023 /nfs/dbraw/zinc/22/40/23/415224023.db2.gz BUVQKTODEKHJCH-UHFFFAOYSA-N 1 2 309.385 0.958 50 0 DCAALO CCN(CC)C(=O)C[N@@H+]1CCCC[C@H]1C(=O)N1CCOCC1 ZINC000066893449 415371392 /nfs/dbraw/zinc/37/13/92/415371392.db2.gz AMWRKJFEMHGUKR-AWEZNQCLSA-N 1 2 311.426 0.568 50 0 DCAALO CCN(CC)C(=O)C[N@H+]1CCCC[C@H]1C(=O)N1CCOCC1 ZINC000066893449 415371400 /nfs/dbraw/zinc/37/14/00/415371400.db2.gz AMWRKJFEMHGUKR-AWEZNQCLSA-N 1 2 311.426 0.568 50 0 DCAALO CN(Cc1[nH+]ccn1C)C(=O)c1cc(CN2CCOCC2)on1 ZINC000067688892 415385006 /nfs/dbraw/zinc/38/50/06/415385006.db2.gz DDHHNXMFANISNS-UHFFFAOYSA-N 1 2 319.365 0.513 50 0 DCAALO CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067851102 415388985 /nfs/dbraw/zinc/38/89/85/415388985.db2.gz FZUHXFMRSZUOEB-SNVBAGLBSA-N 1 2 312.395 0.582 50 0 DCAALO CCN(C[C@@H]1CN(Cc2[nH]cc[nH+]2)CCO1)c1cccnn1 ZINC000084774637 415502707 /nfs/dbraw/zinc/50/27/07/415502707.db2.gz CAMYRQDIXGTUIX-ZDUSSCGKSA-N 1 2 302.382 0.927 50 0 DCAALO COCc1nc(CNC(=O)[C@H]2Cc3ccccc3C[N@@H+]2C)no1 ZINC000095387125 415559408 /nfs/dbraw/zinc/55/94/08/415559408.db2.gz AUAYSRBZBGIPNT-CYBMUJFWSA-N 1 2 316.361 0.889 50 0 DCAALO COCc1nc(CNC(=O)[C@H]2Cc3ccccc3C[N@H+]2C)no1 ZINC000095387125 415559415 /nfs/dbraw/zinc/55/94/15/415559415.db2.gz AUAYSRBZBGIPNT-CYBMUJFWSA-N 1 2 316.361 0.889 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCC[C@@H](N2CCNC2=O)C1 ZINC000097160145 415587377 /nfs/dbraw/zinc/58/73/77/415587377.db2.gz PISARWURMXQONU-SNVBAGLBSA-N 1 2 301.354 0.357 50 0 DCAALO O=CN1CCC[N@H+](CC(=O)N2CCc3sccc3C2)CC1 ZINC000294132268 415871214 /nfs/dbraw/zinc/87/12/14/415871214.db2.gz FQACVYCQALCLOV-UHFFFAOYSA-N 1 2 307.419 0.797 50 0 DCAALO O=CN1CCC[N@@H+](CC(=O)N2CCc3sccc3C2)CC1 ZINC000294132268 415871216 /nfs/dbraw/zinc/87/12/16/415871216.db2.gz FQACVYCQALCLOV-UHFFFAOYSA-N 1 2 307.419 0.797 50 0 DCAALO Cc1nnc([C@H]2CCC[N@@H+](CC(=O)Nc3cnn(C)c3C)C2)[nH]1 ZINC000244724011 416330778 /nfs/dbraw/zinc/33/07/78/416330778.db2.gz MLZRAYNHYXRWQR-LBPRGKRZSA-N 1 2 317.397 0.973 50 0 DCAALO Cc1nnc([C@H]2CCC[N@H+](CC(=O)Nc3cnn(C)c3C)C2)[nH]1 ZINC000244724011 416330779 /nfs/dbraw/zinc/33/07/79/416330779.db2.gz MLZRAYNHYXRWQR-LBPRGKRZSA-N 1 2 317.397 0.973 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(SC)cc1 ZINC000215800736 545937685 /nfs/dbraw/zinc/93/76/85/545937685.db2.gz SSXJBDIAXWJESR-ZDUSSCGKSA-N 1 2 307.419 0.845 50 0 DCAALO C[C@@H]1c2ccsc2CC[N@H+]1CCS(=O)(=O)CCC(N)=O ZINC000016420632 278112231 /nfs/dbraw/zinc/11/22/31/278112231.db2.gz PVJNSVZPQGBSMO-SNVBAGLBSA-N 1 2 316.448 0.957 50 0 DCAALO C[C@@H]1c2ccsc2CC[N@@H+]1CCS(=O)(=O)CCC(N)=O ZINC000016420632 278112232 /nfs/dbraw/zinc/11/22/32/278112232.db2.gz PVJNSVZPQGBSMO-SNVBAGLBSA-N 1 2 316.448 0.957 50 0 DCAALO C[N@@H+]1CCN2CC[NH+](Cc3ccc(O)c(C(=O)[O-])c3)C[C@H]2C1 ZINC000244605596 290060762 /nfs/dbraw/zinc/06/07/62/290060762.db2.gz FBLQPEYJQITRPA-CYBMUJFWSA-N 1 2 305.378 0.522 50 0 DCAALO C[N@H+]1CCN2CC[NH+](Cc3ccc(O)c(C(=O)[O-])c3)C[C@H]2C1 ZINC000244605596 290060764 /nfs/dbraw/zinc/06/07/64/290060764.db2.gz FBLQPEYJQITRPA-CYBMUJFWSA-N 1 2 305.378 0.522 50 0 DCAALO C[NH+]1CCN2CC[N@H+](Cc3ccc(O)c(C(=O)[O-])c3)C[C@H]2C1 ZINC000244605596 290060765 /nfs/dbraw/zinc/06/07/65/290060765.db2.gz FBLQPEYJQITRPA-CYBMUJFWSA-N 1 2 305.378 0.522 50 0 DCAALO C[NH+]1CCN2CC[N@@H+](Cc3ccc(O)c(C(=O)[O-])c3)C[C@H]2C1 ZINC000244605596 290060766 /nfs/dbraw/zinc/06/07/66/290060766.db2.gz FBLQPEYJQITRPA-CYBMUJFWSA-N 1 2 305.378 0.522 50 0 DCAALO COC(=O)C1(C(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)CC1 ZINC000071761985 331922760 /nfs/dbraw/zinc/92/27/60/331922760.db2.gz AAPGZAFOMASLKR-CYBMUJFWSA-N 1 2 310.394 0.653 50 0 DCAALO Cc1c(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)C2CC2)cnn1C ZINC000534582507 334289895 /nfs/dbraw/zinc/28/98/95/334289895.db2.gz IEERBFYZHICXDI-GFCCVEGCSA-N 1 2 309.395 0.892 50 0 DCAALO CC(C)[C@H](NC(=O)c1cnc2nc[nH]n2c1=O)c1[nH+]ccn1C ZINC000534651658 334312199 /nfs/dbraw/zinc/31/21/99/334312199.db2.gz KJYWBKXIFOUJEH-JTQLQIEISA-N 1 2 315.337 0.278 50 0 DCAALO CCOC(=O)N1CCN(C(=O)[C@@H]2CCc3c[nH+]cn3C2)CC1 ZINC000328592613 528989348 /nfs/dbraw/zinc/98/93/48/528989348.db2.gz OZICWFJIQUGCNP-GFCCVEGCSA-N 1 2 306.366 0.746 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(SC)cc1 ZINC000215800736 545937681 /nfs/dbraw/zinc/93/76/81/545937681.db2.gz SSXJBDIAXWJESR-ZDUSSCGKSA-N 1 2 307.419 0.845 50 0 DCAALO O=C([O-])c1n[nH]cc1C[N@@H+]1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000670452049 547096729 /nfs/dbraw/zinc/09/67/29/547096729.db2.gz GVAKIMFRBSHIMT-LBPRGKRZSA-N 1 2 308.382 0.652 50 0 DCAALO O=C([O-])c1n[nH]cc1C[N@H+]1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000670452049 547096731 /nfs/dbraw/zinc/09/67/31/547096731.db2.gz GVAKIMFRBSHIMT-LBPRGKRZSA-N 1 2 308.382 0.652 50 0 DCAALO Cc1ccn2cc(CNS(=O)(=O)N3CC[NH+](C)CC3)nc2c1 ZINC000670467173 547100167 /nfs/dbraw/zinc/10/01/67/547100167.db2.gz DMECHXMDEZIRTH-UHFFFAOYSA-N 1 2 323.422 0.225 50 0 DCAALO Cn1cc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)c(-c2cccs2)n1 ZINC000179941043 658947548 /nfs/dbraw/zinc/94/75/48/658947548.db2.gz SUAZDXXVHJKFFZ-LLVKDONJSA-N 1 2 306.391 0.835 50 0 DCAALO Cn1cc(C[N@H+]2CCO[C@@H](C(N)=O)C2)c(-c2cccs2)n1 ZINC000179941043 658947551 /nfs/dbraw/zinc/94/75/51/658947551.db2.gz SUAZDXXVHJKFFZ-LLVKDONJSA-N 1 2 306.391 0.835 50 0 DCAALO O=C(CN1CCOCC1)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000299783204 659645657 /nfs/dbraw/zinc/64/56/57/659645657.db2.gz ZDUDQLTYEWEBLN-UHFFFAOYSA-N 1 2 305.378 0.784 50 0 DCAALO C[C@H](Cn1cccn1)NC(=O)NCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000229120020 667478552 /nfs/dbraw/zinc/47/85/52/667478552.db2.gz DHERFWYMDYXRHB-RDBSUJKOSA-N 1 2 309.414 0.680 50 0 DCAALO C[NH+]1CCN(c2cnn(CC(=O)c3cccnc3)c(=O)c2)CC1 ZINC000020454603 685051776 /nfs/dbraw/zinc/05/17/76/685051776.db2.gz XNJBXNCKXICBDZ-UHFFFAOYSA-N 1 2 313.361 0.273 50 0 DCAALO Cc1cccn2c(CC(=O)N3CCC([C@H](O)CO)CC3)c[nH+]c12 ZINC001772709035 1157846342 /nfs/dbraw/zinc/84/63/42/1157846342.db2.gz MJKAYGCVBBRNEB-OAHLLOKOSA-N 1 2 317.389 0.777 50 0 DCAALO Cn1cc[nH+]c1CC[NH+]1CCC2(CC1)[C@@H](C(=O)[O-])CC(=O)N2C ZINC001529151972 1014507666 /nfs/dbraw/zinc/50/76/66/1014507666.db2.gz IESGXJWHWVRXLN-GFCCVEGCSA-N 1 2 320.393 0.360 50 0 DCAALO COCCn1ccnc1C[N@H+]1C[C@@H](Cc2cnccn2)[C@H](O)C1 ZINC001529189651 1014518093 /nfs/dbraw/zinc/51/80/93/1014518093.db2.gz SUEVAZYOPGLTOO-UKRRQHHQSA-N 1 2 317.393 0.355 50 0 DCAALO COCCn1ccnc1C[N@@H+]1C[C@@H](Cc2cnccn2)[C@H](O)C1 ZINC001529189651 1014518100 /nfs/dbraw/zinc/51/81/00/1014518100.db2.gz SUEVAZYOPGLTOO-UKRRQHHQSA-N 1 2 317.393 0.355 50 0 DCAALO CCn1c[nH+]cc1CNS(=O)(=O)N1CCC[C@@H](COC)C1 ZINC001506403079 1017254571 /nfs/dbraw/zinc/25/45/71/1017254571.db2.gz VIZQOPGLNFKAFA-GFCCVEGCSA-N 1 2 316.427 0.596 50 0 DCAALO CN1C[C@H](CNc2cc(N3CCCCC3)nc[nH+]2)OCC1=O ZINC001506427547 1017268778 /nfs/dbraw/zinc/26/87/78/1017268778.db2.gz KQFWTKMHEXVVRX-LBPRGKRZSA-N 1 2 305.382 0.736 50 0 DCAALO CN1C[C@H](CNc2cc(N3CCCCC3)[nH+]cn2)OCC1=O ZINC001506427547 1017268788 /nfs/dbraw/zinc/26/87/88/1017268788.db2.gz KQFWTKMHEXVVRX-LBPRGKRZSA-N 1 2 305.382 0.736 50 0 DCAALO O=C([C@@H]1C[NH2+]CC(=O)N1)N1CC(Oc2ccccc2Cl)C1 ZINC000095390571 185351546 /nfs/dbraw/zinc/35/15/46/185351546.db2.gz SRDIVRHRKREWSN-NSHDSACASA-N 1 2 309.753 0.018 50 0 DCAALO C[N@H+](Cc1cc(C(=O)NC[C@@H](O)CO)no1)Cc1ccccc1 ZINC000067642332 190711977 /nfs/dbraw/zinc/71/19/77/190711977.db2.gz XMSFFFRDQWUPGK-CYBMUJFWSA-N 1 2 319.361 0.390 50 0 DCAALO C[N@@H+](Cc1cc(C(=O)NC[C@@H](O)CO)no1)Cc1ccccc1 ZINC000067642332 190711978 /nfs/dbraw/zinc/71/19/78/190711978.db2.gz XMSFFFRDQWUPGK-CYBMUJFWSA-N 1 2 319.361 0.390 50 0 DCAALO CCNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1OC ZINC000072134597 191046440 /nfs/dbraw/zinc/04/64/40/191046440.db2.gz OHDNILVKDBUVEI-ZDUSSCGKSA-N 1 2 305.378 0.522 50 0 DCAALO CCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1OC ZINC000072134597 191046441 /nfs/dbraw/zinc/04/64/41/191046441.db2.gz OHDNILVKDBUVEI-ZDUSSCGKSA-N 1 2 305.378 0.522 50 0 DCAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)C)cc1C ZINC000072144730 191052171 /nfs/dbraw/zinc/05/21/71/191052171.db2.gz DWTXXQUTZGXOCF-AWEZNQCLSA-N 1 2 319.405 0.782 50 0 DCAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)C)cc1C ZINC000072144730 191052173 /nfs/dbraw/zinc/05/21/73/191052173.db2.gz DWTXXQUTZGXOCF-AWEZNQCLSA-N 1 2 319.405 0.782 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1ccc(S(C)(=O)=O)o1)C2 ZINC000072281604 191101671 /nfs/dbraw/zinc/10/16/71/191101671.db2.gz UINYCSWRTZIMPZ-SNVBAGLBSA-N 1 2 323.374 0.933 50 0 DCAALO Cc1ccn(-c2cc(NCCNC(=O)c3cnccn3)[nH+]cn2)n1 ZINC000072442323 191167212 /nfs/dbraw/zinc/16/72/12/191167212.db2.gz WKBUHSWASWENCI-UHFFFAOYSA-N 1 2 324.348 0.603 50 0 DCAALO Cc1n[nH]c(CCC(=O)NCc2c(C)ncc3c2CC[NH2+]C3)n1 ZINC000072478795 191179314 /nfs/dbraw/zinc/17/93/14/191179314.db2.gz MTISVVWCACYZHW-UHFFFAOYSA-N 1 2 314.393 0.711 50 0 DCAALO O=C(c1ccc(Cn2cccn2)cc1)N1CC[NH+](CCO)CC1 ZINC000075572209 191493973 /nfs/dbraw/zinc/49/39/73/191493973.db2.gz RILTVVTVCWMYRT-UHFFFAOYSA-N 1 2 314.389 0.682 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)[C@@H]1CC(=O)N(Cc2ccncc2)C1 ZINC000091518837 193068299 /nfs/dbraw/zinc/06/82/99/193068299.db2.gz NKKXNHMLDLVDEW-CYBMUJFWSA-N 1 2 313.361 0.512 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)[C@@H]1CC(=O)N(Cc2ccncc2)C1 ZINC000091518837 193068300 /nfs/dbraw/zinc/06/83/00/193068300.db2.gz NKKXNHMLDLVDEW-CYBMUJFWSA-N 1 2 313.361 0.512 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)c1cnc(-c2ccccn2)[nH]c1=O ZINC000091493994 193064328 /nfs/dbraw/zinc/06/43/28/193064328.db2.gz FJPMNEAQQDZZRM-UHFFFAOYSA-N 1 2 310.317 0.940 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)c1cnc(-c2ccccn2)[nH]c1=O ZINC000091493994 193064330 /nfs/dbraw/zinc/06/43/30/193064330.db2.gz FJPMNEAQQDZZRM-UHFFFAOYSA-N 1 2 310.317 0.940 50 0 DCAALO COc1cc2c(cc1C[N@@H+]1CCN(C(C)=O)C[C@H](O)C1)OCO2 ZINC000092078016 193153510 /nfs/dbraw/zinc/15/35/10/193153510.db2.gz NXXHBDDCNBQQCZ-CYBMUJFWSA-N 1 2 322.361 0.449 50 0 DCAALO COc1cc2c(cc1C[N@H+]1CCN(C(C)=O)C[C@H](O)C1)OCO2 ZINC000092078016 193153512 /nfs/dbraw/zinc/15/35/12/193153512.db2.gz NXXHBDDCNBQQCZ-CYBMUJFWSA-N 1 2 322.361 0.449 50 0 DCAALO C[C@]12CCC(=O)N1[C@H](C(=O)N[C@@H]1CCc3[nH+]ccn3C1)CS2 ZINC000097197769 291439333 /nfs/dbraw/zinc/43/93/33/291439333.db2.gz SOGIEMALIOTPKM-ZETOZRRWSA-N 1 2 320.418 0.768 50 0 DCAALO OCCN1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2)CC1 ZINC000019771016 182145417 /nfs/dbraw/zinc/14/54/17/182145417.db2.gz IXPPKJUKFVCFSX-CQSZACIVSA-N 1 2 314.813 0.690 50 0 DCAALO CCOC(=O)[C@@H]([NH3+])CSCC(=O)NCCc1ccccc1 ZINC000020366742 182211860 /nfs/dbraw/zinc/21/18/60/182211860.db2.gz IQNXRHNXPZWTQR-ZDUSSCGKSA-N 1 2 310.419 0.969 50 0 DCAALO CC1(C)[C@@]2(C(=O)NCC[NH+]3CCOCC3)CC[C@]1(C)C(=O)O2 ZINC000020481079 182222687 /nfs/dbraw/zinc/22/26/87/182222687.db2.gz LKLDTEBJTWIVJQ-CVEARBPZSA-N 1 2 310.394 0.557 50 0 DCAALO O=C(NCCC[NH+]1CCOCC1)c1nc(-c2cccnc2)no1 ZINC000020713934 182242685 /nfs/dbraw/zinc/24/26/85/182242685.db2.gz BLGBAYRRZCKLPI-UHFFFAOYSA-N 1 2 317.349 0.584 50 0 DCAALO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N1Cc2ccccc2C1=O ZINC000020925435 182254324 /nfs/dbraw/zinc/25/43/24/182254324.db2.gz UFWGDNCQCCTENT-ZDUSSCGKSA-N 1 2 317.389 0.479 50 0 DCAALO O=C(CN1CCOCC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020940125 182255912 /nfs/dbraw/zinc/25/59/12/182255912.db2.gz KONKTFFMIHYMHU-UHFFFAOYSA-N 1 2 319.405 0.790 50 0 DCAALO CCc1cc2c(ncn(C[C@H](O)C[NH+]3CCOCC3)c2=O)s1 ZINC000040490196 183079907 /nfs/dbraw/zinc/07/99/07/183079907.db2.gz MTWHOFBFGGSDKC-LLVKDONJSA-N 1 2 323.418 0.714 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000057003436 184024095 /nfs/dbraw/zinc/02/40/95/184024095.db2.gz QYPTVQFLQVKDOJ-LSDHHAIUSA-N 1 2 305.378 0.276 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)CCc2ccccc2F)CC1 ZINC000058202197 184087789 /nfs/dbraw/zinc/08/77/89/184087789.db2.gz WAKKYIXDPLLZSS-UHFFFAOYSA-N 1 2 307.369 0.778 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)CCc2ccccc2F)CC1 ZINC000058202197 184087790 /nfs/dbraw/zinc/08/77/90/184087790.db2.gz WAKKYIXDPLLZSS-UHFFFAOYSA-N 1 2 307.369 0.778 50 0 DCAALO CCOc1ncnc2c1C[N@H+](CCC(=O)NC(=O)NC)CC2 ZINC000065463583 184349697 /nfs/dbraw/zinc/34/96/97/184349697.db2.gz ANUUNYUOTUABMP-UHFFFAOYSA-N 1 2 307.354 0.079 50 0 DCAALO CCOc1ncnc2c1C[N@@H+](CCC(=O)NC(=O)NC)CC2 ZINC000065463583 184349699 /nfs/dbraw/zinc/34/96/99/184349699.db2.gz ANUUNYUOTUABMP-UHFFFAOYSA-N 1 2 307.354 0.079 50 0 DCAALO Cc1cc(NCCc2c[nH]c(=O)[nH]c2=O)nc(-c2cccnc2)[nH+]1 ZINC000065490325 184353858 /nfs/dbraw/zinc/35/38/58/184353858.db2.gz WNDKHNXVIJEEPZ-UHFFFAOYSA-N 1 2 324.344 0.878 50 0 DCAALO CC(=O)Nc1ccc(CNC(=O)C[NH2+][C@H](C)c2nnc[nH]2)cc1 ZINC000065536027 184362651 /nfs/dbraw/zinc/36/26/51/184362651.db2.gz FADXNAMRLZOFKU-SNVBAGLBSA-N 1 2 316.365 0.730 50 0 DCAALO Cc1cc(C)c(CNC(=O)NCC[NH+]2CCOCC2)c(=O)[nH]1 ZINC000065538624 184363037 /nfs/dbraw/zinc/36/30/37/184363037.db2.gz AAGHPMSMCJFUKQ-UHFFFAOYSA-N 1 2 308.382 0.123 50 0 DCAALO Cc1noc([C@@H](C)N2CC[NH+](CC(=O)N3CCCC3)CC2)n1 ZINC000065610633 184373342 /nfs/dbraw/zinc/37/33/42/184373342.db2.gz IBJQXGBEWNGJLU-GFCCVEGCSA-N 1 2 307.398 0.679 50 0 DCAALO COc1c[nH]c(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1=O ZINC000524733651 257213115 /nfs/dbraw/zinc/21/31/15/257213115.db2.gz AAPXIVFAKVCIMH-UHFFFAOYSA-N 1 2 314.345 0.741 50 0 DCAALO CN1CC[N@H+](C)[C@H](CNC(=O)Cc2nc3ccccc3[nH]2)C1 ZINC000426739122 257243553 /nfs/dbraw/zinc/24/35/53/257243553.db2.gz WONVXKXDVLOVGS-GFCCVEGCSA-N 1 2 301.394 0.467 50 0 DCAALO CN1CC[N@@H+](C)[C@H](CNC(=O)Cc2nc3ccccc3[nH]2)C1 ZINC000426739122 257243554 /nfs/dbraw/zinc/24/35/54/257243554.db2.gz WONVXKXDVLOVGS-GFCCVEGCSA-N 1 2 301.394 0.467 50 0 DCAALO Cc1nc[nH]c1C(=O)N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O ZINC000426683823 257244246 /nfs/dbraw/zinc/24/42/46/257244246.db2.gz NUUHXKFPMPCVPH-VXGBXAGGSA-N 1 2 321.406 0.540 50 0 DCAALO Cc1nc[nH]c1C(=O)N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O ZINC000426683823 257244247 /nfs/dbraw/zinc/24/42/47/257244247.db2.gz NUUHXKFPMPCVPH-VXGBXAGGSA-N 1 2 321.406 0.540 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(C(=O)C[C@H]2CCCOC2)CC1 ZINC000426489819 257249594 /nfs/dbraw/zinc/24/95/94/257249594.db2.gz XFLQXHYPPFBHQC-CQSZACIVSA-N 1 2 306.410 0.881 50 0 DCAALO Cc1noc([C@H]2CN(c3nc[nH+]c(N)c3Cl)CCN2C)n1 ZINC000284405802 131078172 /nfs/dbraw/zinc/07/81/72/131078172.db2.gz BOUDXANEPHAJEL-MRVPVSSYSA-N 1 2 309.761 0.897 50 0 DCAALO O=C(CNC(=O)[C@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212690 134818893 /nfs/dbraw/zinc/81/88/93/134818893.db2.gz IMVAFUDLBHLFMX-CYBMUJFWSA-N 1 2 318.377 0.025 50 0 DCAALO NC(=O)[C@@H]1CCC[N@@H+]1Cc1nc(-c2ccc3c(c2)OCO3)no1 ZINC000014978650 395689834 /nfs/dbraw/zinc/68/98/34/395689834.db2.gz PHBJOQNIEXWREX-JTQLQIEISA-N 1 2 316.317 0.915 50 0 DCAALO NC(=O)[C@@H]1CCC[N@H+]1Cc1nc(-c2ccc3c(c2)OCO3)no1 ZINC000014978650 395689835 /nfs/dbraw/zinc/68/98/35/395689835.db2.gz PHBJOQNIEXWREX-JTQLQIEISA-N 1 2 316.317 0.915 50 0 DCAALO Cc1nn(C)c(C(=O)N2CC[NH+](C)CC2)c1Br ZINC000022238454 395691801 /nfs/dbraw/zinc/69/18/01/395691801.db2.gz CSGBLSPMLOPQMV-UHFFFAOYSA-N 1 2 301.188 0.879 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2cccnc2)CC1 ZINC000023462121 395692468 /nfs/dbraw/zinc/69/24/68/395692468.db2.gz DUERWFVSFFAWRE-UHFFFAOYSA-N 1 2 323.360 0.721 50 0 DCAALO O=C1CN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CCN1 ZINC000024053308 395692664 /nfs/dbraw/zinc/69/26/64/395692664.db2.gz SNSBLHWYRZAPCG-UHFFFAOYSA-N 1 2 317.397 0.008 50 0 DCAALO O=C1CN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CCN1 ZINC000024053308 395692665 /nfs/dbraw/zinc/69/26/65/395692665.db2.gz SNSBLHWYRZAPCG-UHFFFAOYSA-N 1 2 317.397 0.008 50 0 DCAALO COCCN1C(=O)C[C@H]([NH+]2CCN(c3ccccc3)CC2)C1=O ZINC000024529024 395693051 /nfs/dbraw/zinc/69/30/51/395693051.db2.gz QKNUBEYWOFTHRD-HNNXBMFYSA-N 1 2 317.389 0.583 50 0 DCAALO COc1ccc(OC)c([C@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)c1 ZINC000000071365 395679656 /nfs/dbraw/zinc/67/96/56/395679656.db2.gz NSPPDCBYVXOHBM-ZDUSSCGKSA-N 1 2 315.333 0.722 50 0 DCAALO CCc1nc(C2([NH2+]CCNS(C)(=O)=O)CCCC2)no1 ZINC000089289989 395710207 /nfs/dbraw/zinc/71/02/07/395710207.db2.gz XBBNETNMPIMPNO-UHFFFAOYSA-N 1 2 302.400 0.540 50 0 DCAALO COc1ccc(C)cc1NC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000089618731 395713553 /nfs/dbraw/zinc/71/35/53/395713553.db2.gz KVWVGFFFSQQYLA-CYBMUJFWSA-N 1 2 323.393 0.818 50 0 DCAALO C[C@H](c1nc(N)nc(N(C)C)n1)[NH+]1CCC2(CC1)OCCO2 ZINC000032825295 395713938 /nfs/dbraw/zinc/71/39/38/395713938.db2.gz LJKCVTFCOIONMZ-SNVBAGLBSA-N 1 2 308.386 0.420 50 0 DCAALO C[C@@H]1CCCC[C@@]12NC(=O)N(C[NH+]1CCC(C(N)=O)CC1)C2=O ZINC000033029249 395716162 /nfs/dbraw/zinc/71/61/62/395716162.db2.gz NTFROZIUAQQUAJ-BDJLRTHQSA-N 1 2 322.409 0.642 50 0 DCAALO CC(=O)N1CCCN(C(=O)NCc2cc[nH+]c(N(C)C)c2)CC1 ZINC000089930545 395717233 /nfs/dbraw/zinc/71/72/33/395717233.db2.gz RCJYDDFEFCUFFO-UHFFFAOYSA-N 1 2 319.409 0.911 50 0 DCAALO O=C1C[C@H]([NH2+][C@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccc1 ZINC000036853107 395724698 /nfs/dbraw/zinc/72/46/98/395724698.db2.gz WBHBBEUMIDCPBF-JQWIXIFHSA-N 1 2 308.359 0.095 50 0 DCAALO c1cc(NC[C@]2([NH+]3CCOCC3)CCSC2)nn2nnnc12 ZINC000029626021 395699100 /nfs/dbraw/zinc/69/91/00/395699100.db2.gz COJBCISDGWFFAT-CYBMUJFWSA-N 1 2 321.410 0.139 50 0 DCAALO COCCN1CC[N@H+](CCC=C(C)C)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000091713528 395727052 /nfs/dbraw/zinc/72/70/52/395727052.db2.gz XDBUWAUWTAINJP-LSDHHAIUSA-N 1 2 316.467 0.772 50 0 DCAALO COCCN1CC[N@@H+](CCC=C(C)C)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000091713528 395727054 /nfs/dbraw/zinc/72/70/54/395727054.db2.gz XDBUWAUWTAINJP-LSDHHAIUSA-N 1 2 316.467 0.772 50 0 DCAALO Cc1ccc(NC(=O)NCCS(=O)(=O)N(C)C)c(C)[nH+]1 ZINC000096180430 395746904 /nfs/dbraw/zinc/74/69/04/395746904.db2.gz RSDSYCMYTKXMQJ-UHFFFAOYSA-N 1 2 300.384 0.711 50 0 DCAALO O=C(NCCn1cc[nH+]c1)N[C@@H]1CCCN(c2ncccn2)C1 ZINC000043311523 395752662 /nfs/dbraw/zinc/75/26/62/395752662.db2.gz SWTMWBZUDFHZJU-CYBMUJFWSA-N 1 2 315.381 0.641 50 0 DCAALO CCOc1ccc(N2CCN(Cc3[nH+]ccn3C)CC2)nn1 ZINC000097082481 395755151 /nfs/dbraw/zinc/75/51/51/395755151.db2.gz DMWNKIYOJIBLBR-UHFFFAOYSA-N 1 2 302.382 0.931 50 0 DCAALO O=C(N1CC[N@H+](Cc2ccccc2F)C[C@H](O)C1)C1(CO)CC1 ZINC000097637925 395759992 /nfs/dbraw/zinc/75/99/92/395759992.db2.gz OADKSRQCLBXSTR-AWEZNQCLSA-N 1 2 322.380 0.603 50 0 DCAALO O=C(N1CC[N@@H+](Cc2ccccc2F)C[C@H](O)C1)C1(CO)CC1 ZINC000097637925 395759995 /nfs/dbraw/zinc/75/99/95/395759995.db2.gz OADKSRQCLBXSTR-AWEZNQCLSA-N 1 2 322.380 0.603 50 0 DCAALO C[NH+]1CCN(c2c(=O)c(=O)c2NCCOc2ccccc2)CC1 ZINC000101676630 395766181 /nfs/dbraw/zinc/76/61/81/395766181.db2.gz FATFTBLDQUINOO-UHFFFAOYSA-N 1 2 315.373 0.525 50 0 DCAALO O=S(=O)(c1cccc(F)c1)N1CC[NH+](CCCO)CC1 ZINC000048234686 395811651 /nfs/dbraw/zinc/81/16/51/395811651.db2.gz IUVIDLRPKHXQPC-UHFFFAOYSA-N 1 2 302.371 0.514 50 0 DCAALO CCOC(=O)NCC(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000048332415 395813010 /nfs/dbraw/zinc/81/30/10/395813010.db2.gz SDEDRTKDKHZGSS-UHFFFAOYSA-N 1 2 322.365 0.281 50 0 DCAALO Cn1cccc1C[NH+]1CCC(N2CCS(=O)(=O)CC2)CC1 ZINC000195579096 395832279 /nfs/dbraw/zinc/83/22/79/395832279.db2.gz PBXNCIRWENBLIZ-UHFFFAOYSA-N 1 2 311.451 0.720 50 0 DCAALO C[C@@H]1CCc2[nH]c(=O)c(C(=O)NCC[NH+]3CCOCC3)cc2C1 ZINC000049551297 395832603 /nfs/dbraw/zinc/83/26/03/395832603.db2.gz GQNHSSMLHKJAGQ-GFCCVEGCSA-N 1 2 319.405 0.562 50 0 DCAALO COc1ccc(C(=O)N2CC[NH+]([C@H]3CCN(C)C3=O)CC2)cc1 ZINC000116272010 395842684 /nfs/dbraw/zinc/84/26/84/395842684.db2.gz YUWJRTZKEFWNGB-HNNXBMFYSA-N 1 2 317.389 0.684 50 0 DCAALO Cc1ccc([C@@H](C(=O)NCCc2n[nH]c(=O)[nH]2)[NH+](C)C)cc1 ZINC000219043122 395844906 /nfs/dbraw/zinc/84/49/06/395844906.db2.gz YWGHNOXYJAQFBJ-ZDUSSCGKSA-N 1 2 303.366 0.368 50 0 DCAALO C[NH2+]C[C@H]1CCCN1C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000237259067 395908634 /nfs/dbraw/zinc/90/86/34/395908634.db2.gz ATARVASUZCGFGC-SECBINFHSA-N 1 2 317.349 0.156 50 0 DCAALO CCc1ccc(C[NH+]2CCN(c3cc(=O)[nH]c(N)n3)CC2)nc1 ZINC000065421582 395993035 /nfs/dbraw/zinc/99/30/35/395993035.db2.gz DCIUVNPRWYUVQN-UHFFFAOYSA-N 1 2 314.393 0.632 50 0 DCAALO CCc1ccc(C[NH+]2CCN(c3cc(=O)nc(N)[nH]3)CC2)nc1 ZINC000065421582 395993039 /nfs/dbraw/zinc/99/30/39/395993039.db2.gz DCIUVNPRWYUVQN-UHFFFAOYSA-N 1 2 314.393 0.632 50 0 DCAALO O=C(c1cnccn1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000069775608 396090497 /nfs/dbraw/zinc/09/04/97/396090497.db2.gz MIYXEZXXYWIHRE-INIZCTEOSA-N 1 2 312.373 0.968 50 0 DCAALO COCCN1CC[C@H]([NH+]2CCN(C(=O)CC(C)C)CC2)C1=O ZINC000169757391 396090947 /nfs/dbraw/zinc/09/09/47/396090947.db2.gz MFQQZVNWCXRIQR-AWEZNQCLSA-N 1 2 311.426 0.424 50 0 DCAALO COc1ccnc(N2CCN(Cc3[nH+]ccn3C)[C@H](C)C2)n1 ZINC000072276321 396129044 /nfs/dbraw/zinc/12/90/44/396129044.db2.gz XLTOIYUIIYQDKP-GFCCVEGCSA-N 1 2 302.382 0.929 50 0 DCAALO CC(C)OCCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1 ZINC000069481961 396080465 /nfs/dbraw/zinc/08/04/65/396080465.db2.gz GNBVQNGCAGYZLE-OLZOCXBDSA-N 1 2 318.439 0.179 50 0 DCAALO CCc1nnsc1C(=O)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000078788537 396254525 /nfs/dbraw/zinc/25/45/25/396254525.db2.gz UYISQXSDHSCOKT-VXGBXAGGSA-N 1 2 310.423 0.772 50 0 DCAALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1CCOC[C@@H](O)C1 ZINC000077355583 396219460 /nfs/dbraw/zinc/21/94/60/396219460.db2.gz IEEAPWGLOOYCAE-AWEZNQCLSA-N 1 2 306.362 0.101 50 0 DCAALO O=C(C[N@H+]1CCOc2ccccc2C1)N1CCOC[C@@H](O)C1 ZINC000077355583 396219464 /nfs/dbraw/zinc/21/94/64/396219464.db2.gz IEEAPWGLOOYCAE-AWEZNQCLSA-N 1 2 306.362 0.101 50 0 DCAALO CC(C)C(=O)N1CCc2nnc([C@@H]3C[C@@H](O)C[N@@H+]3C)n2CC1 ZINC000409419595 397359194 /nfs/dbraw/zinc/35/91/94/397359194.db2.gz NKUGSBDKDSCXGC-NEPJUHHUSA-N 1 2 307.398 0.056 50 0 DCAALO CC(C)C(=O)N1CCc2nnc([C@@H]3C[C@@H](O)C[N@H+]3C)n2CC1 ZINC000409419595 397359197 /nfs/dbraw/zinc/35/91/97/397359197.db2.gz NKUGSBDKDSCXGC-NEPJUHHUSA-N 1 2 307.398 0.056 50 0 DCAALO COC(=O)c1cnc(C[N@@H+]2CCO[C@]3(CCCOC3)C2)cn1 ZINC000599412229 397434432 /nfs/dbraw/zinc/43/44/32/397434432.db2.gz HZUSMECPCYNEFM-OAHLLOKOSA-N 1 2 307.350 0.645 50 0 DCAALO COC(=O)c1cnc(C[N@H+]2CCO[C@]3(CCCOC3)C2)cn1 ZINC000599412229 397434436 /nfs/dbraw/zinc/43/44/36/397434436.db2.gz HZUSMECPCYNEFM-OAHLLOKOSA-N 1 2 307.350 0.645 50 0 DCAALO Cc1c[nH+]ccc1NC(=O)NC[C@H]1CCN(S(C)(=O)=O)C1 ZINC000120384152 286951558 /nfs/dbraw/zinc/95/15/58/286951558.db2.gz SFLWKYILDXVNJQ-LLVKDONJSA-N 1 2 312.395 0.793 50 0 DCAALO CC(C)Nc1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000000272524 415125797 /nfs/dbraw/zinc/12/57/97/415125797.db2.gz VGTRQATWMLCOAZ-UHFFFAOYSA-N 1 2 308.386 0.365 50 0 DCAALO CC(C)Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000000272524 415125800 /nfs/dbraw/zinc/12/58/00/415125800.db2.gz VGTRQATWMLCOAZ-UHFFFAOYSA-N 1 2 308.386 0.365 50 0 DCAALO NC(=O)Cn1c(C[NH+]2CCCCC2)nc2ccccc2c1=O ZINC000007442990 415142301 /nfs/dbraw/zinc/14/23/01/415142301.db2.gz DEYLRAYUGULWLP-UHFFFAOYSA-N 1 2 300.362 0.868 50 0 DCAALO CC(C)[C@H](NC(N)=O)C(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000044938933 415234966 /nfs/dbraw/zinc/23/49/66/415234966.db2.gz DFBRVHMWESXCSE-AWEZNQCLSA-N 1 2 319.409 0.991 50 0 DCAALO C[C@H](CNC(=O)Cn1ccc(C(F)(F)F)n1)[NH+]1CCOCC1 ZINC000046269345 415259167 /nfs/dbraw/zinc/25/91/67/415259167.db2.gz GVUPSUSJDCNIIZ-SNVBAGLBSA-N 1 2 320.315 0.739 50 0 DCAALO C[C@@H](CNC(=O)c1ccccc1OCC(N)=O)[NH+]1CCOCC1 ZINC000046268752 415259244 /nfs/dbraw/zinc/25/92/44/415259244.db2.gz KUZZNAKDWUAQCG-LBPRGKRZSA-N 1 2 321.377 0.001 50 0 DCAALO O=C(C[NH+]1CCN([C@@H]2CCOC2=O)CC1)NCc1ccccc1 ZINC000044894499 415229558 /nfs/dbraw/zinc/22/95/58/415229558.db2.gz VNBWWRCGLXUBMV-OAHLLOKOSA-N 1 2 317.389 0.236 50 0 DCAALO C[NH+](C)[C@H](CNS(=O)(=O)N1CCOCC1)c1ccco1 ZINC000044896168 415230852 /nfs/dbraw/zinc/23/08/52/415230852.db2.gz UCVIHAICZIWVIH-LLVKDONJSA-N 1 2 303.384 0.049 50 0 DCAALO Cn1cnnc1[C@H]1CCCN(c2ncnc3c2C[N@H+](C)CC3)C1 ZINC000065475866 415356358 /nfs/dbraw/zinc/35/63/58/415356358.db2.gz ZTLAPFYSEDSHAR-LBPRGKRZSA-N 1 2 313.409 0.977 50 0 DCAALO Cn1cnnc1[C@H]1CCCN(c2ncnc3c2C[N@@H+](C)CC3)C1 ZINC000065475866 415356368 /nfs/dbraw/zinc/35/63/68/415356368.db2.gz ZTLAPFYSEDSHAR-LBPRGKRZSA-N 1 2 313.409 0.977 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1 ZINC000071829248 415409457 /nfs/dbraw/zinc/40/94/57/415409457.db2.gz BFWDDZMVZGGZHA-HUUCEWRRSA-N 1 2 301.390 0.810 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1 ZINC000071829248 415409460 /nfs/dbraw/zinc/40/94/60/415409460.db2.gz BFWDDZMVZGGZHA-HUUCEWRRSA-N 1 2 301.390 0.810 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)c1cnc2c(c1)nnn2C ZINC000067603768 415380590 /nfs/dbraw/zinc/38/05/90/415380590.db2.gz XUDOENBGSMMAEN-UHFFFAOYSA-N 1 2 311.349 0.754 50 0 DCAALO Cc1nc(CN[C@@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCC2)oc1C ZINC000096407661 415575567 /nfs/dbraw/zinc/57/55/67/415575567.db2.gz XPTCILJDRLOWOT-CHWSQXEVSA-N 1 2 313.423 0.642 50 0 DCAALO Cn1c2ccc(S(=O)(=O)NCC[NH+]3CC=CC3)cc2oc1=O ZINC000101416446 415593158 /nfs/dbraw/zinc/59/31/58/415593158.db2.gz ZSIFVLAXCQZIOS-UHFFFAOYSA-N 1 2 323.374 0.282 50 0 DCAALO Cc1nn(C)cc1NC(=O)C[NH+]1CCC2(CN(C)C(=O)O2)CC1 ZINC000299789714 416069659 /nfs/dbraw/zinc/06/96/59/416069659.db2.gz ACWDQXADDPXUGE-UHFFFAOYSA-N 1 2 321.381 0.584 50 0 DCAALO COc1ccc(OC)c([C@H](C)[NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000252444253 416334526 /nfs/dbraw/zinc/33/45/26/416334526.db2.gz AYTDWXOWMXYDFL-ZWKOPEQDSA-N 1 2 315.391 0.512 50 0 DCAALO Cc1ccc(OC[C@@H](O)C[N@@H+](C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000241590546 416329975 /nfs/dbraw/zinc/32/99/75/416329975.db2.gz PFVAYWOZNQFHPX-KBPBESRZSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1ccc(OC[C@@H](O)C[N@H+](C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000241590546 416329976 /nfs/dbraw/zinc/32/99/76/416329976.db2.gz PFVAYWOZNQFHPX-KBPBESRZSA-N 1 2 313.419 0.854 50 0 DCAALO Cn1ncc(N2CC[NH+](CCn3cc(Cl)cn3)CC2)cc1=O ZINC000244723959 416330671 /nfs/dbraw/zinc/33/06/71/416330671.db2.gz MKZHKGPGBMWRQK-UHFFFAOYSA-N 1 2 322.800 0.452 50 0 DCAALO Cc1nc2c(c(=O)n1C)C[N@H+](CCC(=O)Nc1nccs1)C2 ZINC000299796131 279110691 /nfs/dbraw/zinc/11/06/91/279110691.db2.gz MYGHYWHFAJXTSG-UHFFFAOYSA-N 1 2 319.390 0.890 50 0 DCAALO Cc1nc2c(c(=O)n1C)C[N@@H+](CCC(=O)Nc1nccs1)C2 ZINC000299796131 279110692 /nfs/dbraw/zinc/11/06/92/279110692.db2.gz MYGHYWHFAJXTSG-UHFFFAOYSA-N 1 2 319.390 0.890 50 0 DCAALO C[C@@H]1CN(C)c2ccccc2CN1C(=O)CN1CC[NH2+]CC1=O ZINC000237498792 288108407 /nfs/dbraw/zinc/10/84/07/288108407.db2.gz VPJHBQWTVDEGLD-CYBMUJFWSA-N 1 2 316.405 0.285 50 0 DCAALO C[N@@H+]1CCN2CC[NH+](Cc3ccc(O)c(C(=O)[O-])c3)C[C@@H]2C1 ZINC000065371998 290060741 /nfs/dbraw/zinc/06/07/41/290060741.db2.gz FBLQPEYJQITRPA-ZDUSSCGKSA-N 1 2 305.378 0.522 50 0 DCAALO C[N@H+]1CCN2CC[NH+](Cc3ccc(O)c(C(=O)[O-])c3)C[C@@H]2C1 ZINC000065371998 290060744 /nfs/dbraw/zinc/06/07/44/290060744.db2.gz FBLQPEYJQITRPA-ZDUSSCGKSA-N 1 2 305.378 0.522 50 0 DCAALO C[NH+]1CCN2CC[N@H+](Cc3ccc(O)c(C(=O)[O-])c3)C[C@@H]2C1 ZINC000065371998 290060746 /nfs/dbraw/zinc/06/07/46/290060746.db2.gz FBLQPEYJQITRPA-ZDUSSCGKSA-N 1 2 305.378 0.522 50 0 DCAALO C[NH+]1CCN2CC[N@@H+](Cc3ccc(O)c(C(=O)[O-])c3)C[C@@H]2C1 ZINC000065371998 290060748 /nfs/dbraw/zinc/06/07/48/290060748.db2.gz FBLQPEYJQITRPA-ZDUSSCGKSA-N 1 2 305.378 0.522 50 0 DCAALO C[C@H]([NH2+]Cc1nnc2n1CCCC2)C(=O)NC(=O)NC(C)(C)C ZINC000089448404 332069259 /nfs/dbraw/zinc/06/92/59/332069259.db2.gz DNYIVBQHQCQFPS-JTQLQIEISA-N 1 2 322.413 0.717 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@@H]1CCO ZINC000670439102 547091120 /nfs/dbraw/zinc/09/11/20/547091120.db2.gz HMZUDZHDDOULME-LBPRGKRZSA-N 1 2 302.371 0.513 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@@H]1CCO ZINC000670439102 547091123 /nfs/dbraw/zinc/09/11/23/547091123.db2.gz HMZUDZHDDOULME-LBPRGKRZSA-N 1 2 302.371 0.513 50 0 DCAALO O=C1C[N@@H+](CCn2cnnc2)CCN1Cc1ccccc1F ZINC000670456839 547097351 /nfs/dbraw/zinc/09/73/51/547097351.db2.gz WBAOPQWKWDIYOF-UHFFFAOYSA-N 1 2 303.341 0.762 50 0 DCAALO O=C1C[N@H+](CCn2cnnc2)CCN1Cc1ccccc1F ZINC000670456839 547097358 /nfs/dbraw/zinc/09/73/58/547097358.db2.gz WBAOPQWKWDIYOF-UHFFFAOYSA-N 1 2 303.341 0.762 50 0 DCAALO CS(=O)(=O)NCC(=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000670456160 547097870 /nfs/dbraw/zinc/09/78/70/547097870.db2.gz VXWSTRKRWAFOIE-UHFFFAOYSA-N 1 2 308.363 0.038 50 0 DCAALO CNS(=O)(=O)C1CCN(c2[nH+]c(C)nc3[nH]ccc32)CC1 ZINC000674337093 547583144 /nfs/dbraw/zinc/58/31/44/547583144.db2.gz MRUNMGFNLWOAIV-UHFFFAOYSA-N 1 2 309.395 0.784 50 0 DCAALO O=C(Cc1ccncc1)N1CCN(CC[NH+]2CCOCC2)CC1 ZINC000299790506 659645151 /nfs/dbraw/zinc/64/51/51/659645151.db2.gz BQTQGSUNWBHGFM-UHFFFAOYSA-N 1 2 318.421 0.101 50 0 DCAALO O=C(Cc1ccncc1)N1CC[NH+](CCN2CCOCC2)CC1 ZINC000299790506 659645154 /nfs/dbraw/zinc/64/51/54/659645154.db2.gz BQTQGSUNWBHGFM-UHFFFAOYSA-N 1 2 318.421 0.101 50 0 DCAALO NC(=O)CC[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000025426748 662225144 /nfs/dbraw/zinc/22/51/44/662225144.db2.gz HYELSROIZDFATA-NTUHNPAUSA-N 1 2 323.418 0.480 50 0 DCAALO COCCNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1C ZINC000012300128 666348947 /nfs/dbraw/zinc/34/89/47/666348947.db2.gz YFSDCFZXUAZYDI-HNNXBMFYSA-N 1 2 319.405 0.448 50 0 DCAALO COCCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1C ZINC000012300128 666348949 /nfs/dbraw/zinc/34/89/49/666348949.db2.gz YFSDCFZXUAZYDI-HNNXBMFYSA-N 1 2 319.405 0.448 50 0 DCAALO COC(=O)c1cc2n(n1)CC[N@H+](Cc1cnn3cccnc13)C2 ZINC000065409641 685063924 /nfs/dbraw/zinc/06/39/24/685063924.db2.gz NPMDWNLOGDHIPW-UHFFFAOYSA-N 1 2 312.333 0.728 50 0 DCAALO COC(=O)c1cc2n(n1)CC[N@@H+](Cc1cnn3cccnc13)C2 ZINC000065409641 685063931 /nfs/dbraw/zinc/06/39/31/685063931.db2.gz NPMDWNLOGDHIPW-UHFFFAOYSA-N 1 2 312.333 0.728 50 0 DCAALO Cc1nc(C)n(CCCNC(=O)C[N@@H+](C)Cc2ccncc2)n1 ZINC000252499288 685186210 /nfs/dbraw/zinc/18/62/10/685186210.db2.gz RYGPJYYVGITDHL-UHFFFAOYSA-N 1 2 316.409 0.928 50 0 DCAALO Cc1nc(C)n(CCCNC(=O)C[N@H+](C)Cc2ccncc2)n1 ZINC000252499288 685186212 /nfs/dbraw/zinc/18/62/12/685186212.db2.gz RYGPJYYVGITDHL-UHFFFAOYSA-N 1 2 316.409 0.928 50 0 DCAALO Cc1nnc(C[NH+]2CCC3(CC2)N=C(N(C)C)NC3=O)s1 ZINC000825296743 758801916 /nfs/dbraw/zinc/80/19/16/758801916.db2.gz KPJGQWJDKKHVQA-UHFFFAOYSA-N 1 2 308.411 0.229 50 0 DCAALO Cc1nc2ccccc2c(N2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)n1 ZINC001506395795 1017253915 /nfs/dbraw/zinc/25/39/15/1017253915.db2.gz MUEWXPCEACWLSG-HOTGVXAUSA-N 1 2 314.389 0.820 50 0 DCAALO CC(C)(CO)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000095459887 185370565 /nfs/dbraw/zinc/37/05/65/185370565.db2.gz HWJFTSWMKCSYNT-UHFFFAOYSA-N 1 2 312.435 0.905 50 0 DCAALO COc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)C ZINC000072158891 191062024 /nfs/dbraw/zinc/06/20/24/191062024.db2.gz JCQUIVWGZURWBT-CYBMUJFWSA-N 1 2 305.378 0.474 50 0 DCAALO COc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)C ZINC000072158891 191062025 /nfs/dbraw/zinc/06/20/25/191062025.db2.gz JCQUIVWGZURWBT-CYBMUJFWSA-N 1 2 305.378 0.474 50 0 DCAALO O=C(CNc1cc(N2CCC[C@@H]2CO)nc[nH+]1)N1CCCC1 ZINC000072276045 191098751 /nfs/dbraw/zinc/09/87/51/191098751.db2.gz OKBVPPWUHSSSQB-GFCCVEGCSA-N 1 2 305.382 0.472 50 0 DCAALO O=C(CNc1cc(N2CCC[C@@H]2CO)[nH+]cn1)N1CCCC1 ZINC000072276045 191098755 /nfs/dbraw/zinc/09/87/55/191098755.db2.gz OKBVPPWUHSSSQB-GFCCVEGCSA-N 1 2 305.382 0.472 50 0 DCAALO CC(C)(C(=O)N[C@@H]1Cc2ccccc2[C@@H]1O)[NH+]1CCOCC1 ZINC000253392870 186303372 /nfs/dbraw/zinc/30/33/72/186303372.db2.gz FFWVRBULUXKYDE-CABCVRRESA-N 1 2 304.390 0.872 50 0 DCAALO CC1=C(C(N)=O)[C@H](c2cccs2)N2NC(CCCO)=[NH+]C2=N1 ZINC000004294237 181093886 /nfs/dbraw/zinc/09/38/86/181093886.db2.gz UWAGTJLHCJESQV-LBPRGKRZSA-N 1 2 319.390 0.909 50 0 DCAALO CCOC(=O)[C@@H]1CCCN(C(=O)C[N@@H+]2CCOC(C)(C)C2)C1 ZINC000073872110 191351154 /nfs/dbraw/zinc/35/11/54/191351154.db2.gz UAMJFFNDKDRQGF-CYBMUJFWSA-N 1 2 312.410 0.899 50 0 DCAALO CCOC(=O)[C@@H]1CCCN(C(=O)C[N@H+]2CCOC(C)(C)C2)C1 ZINC000073872110 191351156 /nfs/dbraw/zinc/35/11/56/191351156.db2.gz UAMJFFNDKDRQGF-CYBMUJFWSA-N 1 2 312.410 0.899 50 0 DCAALO O=C(NCc1ccc(=O)[nH]c1)[C@H]1COCC[N@@H+]1CC1CCC1 ZINC000185683703 199877595 /nfs/dbraw/zinc/87/75/95/199877595.db2.gz NZRKSEWRVFGYBT-CQSZACIVSA-N 1 2 305.378 0.904 50 0 DCAALO O=C(NCc1ccc(=O)[nH]c1)[C@H]1COCC[N@H+]1CC1CCC1 ZINC000185683703 199877597 /nfs/dbraw/zinc/87/75/97/199877597.db2.gz NZRKSEWRVFGYBT-CQSZACIVSA-N 1 2 305.378 0.904 50 0 DCAALO Cc1ccccc1[C@@H]1CN(C(=O)CN2CC[NH2+]CC2=O)CCO1 ZINC000237641219 202313884 /nfs/dbraw/zinc/31/38/84/202313884.db2.gz RBOMQAVYADRQHB-HNNXBMFYSA-N 1 2 317.389 0.327 50 0 DCAALO O=C(NC[C@]1(O)CCSC1)[C@@H]1COCC[N@@H+]1C1CCCC1 ZINC000189204308 200363887 /nfs/dbraw/zinc/36/38/87/200363887.db2.gz QQBLCDOEBTYESG-DZGCQCFKSA-N 1 2 314.451 0.614 50 0 DCAALO O=C(NC[C@]1(O)CCSC1)[C@@H]1COCC[N@H+]1C1CCCC1 ZINC000189204308 200363888 /nfs/dbraw/zinc/36/38/88/200363888.db2.gz QQBLCDOEBTYESG-DZGCQCFKSA-N 1 2 314.451 0.614 50 0 DCAALO O=C(Cn1cc[nH+]c1-c1ccccc1)NCCN1CCNC1=O ZINC000091616758 193079166 /nfs/dbraw/zinc/07/91/66/193079166.db2.gz CBPGVFIAYNQAPU-UHFFFAOYSA-N 1 2 313.361 0.692 50 0 DCAALO CCNC(=O)NC(=O)CN1CC[NH+](Cc2ccccn2)CC1 ZINC000022011896 182303887 /nfs/dbraw/zinc/30/38/87/182303887.db2.gz DEHLACKSCDRIMG-UHFFFAOYSA-N 1 2 305.382 0.045 50 0 DCAALO CN(C(=O)c1ccc(-n2cc[nH+]c2)nc1)[C@H]1CCS(=O)(=O)C1 ZINC000024970924 182396835 /nfs/dbraw/zinc/39/68/35/182396835.db2.gz OQICLXVOMVYJRL-LBPRGKRZSA-N 1 2 320.374 0.526 50 0 DCAALO O=S(=O)(NCCc1cn2ccccc2[nH+]1)N1CCOCC1 ZINC000040488272 183078386 /nfs/dbraw/zinc/07/83/86/183078386.db2.gz DASNPIJAKVFQEJ-UHFFFAOYSA-N 1 2 310.379 0.043 50 0 DCAALO Cc1csc(N2CC[N@@H+](CC(=O)N3CCNC3=O)C[C@H]2C)n1 ZINC000106775728 194251966 /nfs/dbraw/zinc/25/19/66/194251966.db2.gz XMGBKMMJIZDHHX-LLVKDONJSA-N 1 2 323.422 0.514 50 0 DCAALO Cc1csc(N2CC[N@H+](CC(=O)N3CCNC3=O)C[C@H]2C)n1 ZINC000106775728 194251969 /nfs/dbraw/zinc/25/19/69/194251969.db2.gz XMGBKMMJIZDHHX-LLVKDONJSA-N 1 2 323.422 0.514 50 0 DCAALO CCOC(=O)C1CC[NH+]([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000057378943 184036289 /nfs/dbraw/zinc/03/62/89/184036289.db2.gz KFROGWWBPRYNOB-JTQLQIEISA-N 1 2 322.413 0.856 50 0 DCAALO CC[N@H+](CCOC(C)(C)C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000058245806 184094202 /nfs/dbraw/zinc/09/42/02/184094202.db2.gz CVJFUFUBYQNPIX-GFCCVEGCSA-N 1 2 320.455 0.427 50 0 DCAALO CC[N@@H+](CCOC(C)(C)C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000058245806 184094204 /nfs/dbraw/zinc/09/42/04/184094204.db2.gz CVJFUFUBYQNPIX-GFCCVEGCSA-N 1 2 320.455 0.427 50 0 DCAALO C[NH+]1CCN(C(=O)CSc2nnnn2-c2ccccc2)CC1 ZINC000059565282 184139497 /nfs/dbraw/zinc/13/94/97/184139497.db2.gz LVZPVLIWGLIHSL-UHFFFAOYSA-N 1 2 318.406 0.528 50 0 DCAALO Cn1nc(C(=O)N2CCC(Cn3cc[nH+]c3)CC2)ccc1=O ZINC000062017567 184201636 /nfs/dbraw/zinc/20/16/36/184201636.db2.gz QGORNVVFEBVIFF-UHFFFAOYSA-N 1 2 301.350 0.529 50 0 DCAALO Cn1cnnc1[C@H]1CCCN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000065449286 184345993 /nfs/dbraw/zinc/34/59/93/184345993.db2.gz AZMDZMQPAPBJNR-LBPRGKRZSA-N 1 2 303.370 0.601 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)Cc2ccc(OC)c(C)c2)C[N@@H+]1C ZINC000065399091 184336869 /nfs/dbraw/zinc/33/68/69/184336869.db2.gz QQZQSRXDUXPKPK-KBPBESRZSA-N 1 2 320.389 0.908 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)Cc2ccc(OC)c(C)c2)C[N@H+]1C ZINC000065399091 184336871 /nfs/dbraw/zinc/33/68/71/184336871.db2.gz QQZQSRXDUXPKPK-KBPBESRZSA-N 1 2 320.389 0.908 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)Nc2nnc(C)s2)CC1 ZINC000065611089 184373089 /nfs/dbraw/zinc/37/30/89/184373089.db2.gz WGLSFJGDZXEPRD-UHFFFAOYSA-N 1 2 312.399 0.132 50 0 DCAALO CN(C)C(=O)CNC(=O)[C@H](c1ccccc1)[NH+]1CCSCC1 ZINC000065538425 184363376 /nfs/dbraw/zinc/36/33/76/184363376.db2.gz BRJUXKOSYVAICK-HNNXBMFYSA-N 1 2 321.446 0.981 50 0 DCAALO O=C(CCN1C(=O)CCC1=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000065547297 184363754 /nfs/dbraw/zinc/36/37/54/184363754.db2.gz JLLWUWCHEKRVAV-UHFFFAOYSA-N 1 2 313.317 0.745 50 0 DCAALO COc1ccccc1CNC(=O)C[NH2+][C@@H](C)c1nncn1C ZINC000065496027 184355124 /nfs/dbraw/zinc/35/51/24/184355124.db2.gz WLYIOTBGRGOASP-NSHDSACASA-N 1 2 303.366 0.791 50 0 DCAALO C[C@H](C(=O)NCC(F)(F)F)[NH+]1CCC(N2CCNC2=O)CC1 ZINC000065624384 184375505 /nfs/dbraw/zinc/37/55/05/184375505.db2.gz TWBFDIHVACWCPD-SECBINFHSA-N 1 2 322.331 0.543 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@H](C)n2cnnn2)CC1 ZINC000524732439 257213806 /nfs/dbraw/zinc/21/38/06/257213806.db2.gz DBOIYKQWHLDSNT-NSHDSACASA-N 1 2 319.369 0.183 50 0 DCAALO O=C(CN1CC[NH2+]CC1=O)N1CCO[C@@H](c2ccccc2F)C1 ZINC000237879160 257237638 /nfs/dbraw/zinc/23/76/38/257237638.db2.gz IKDSGBLHRMOGOP-CQSZACIVSA-N 1 2 321.352 0.157 50 0 DCAALO Cc1cc(=O)c(C(=O)NCC2(C[NH+]3CCOCC3)CC2)cn1C ZINC000426722375 257243641 /nfs/dbraw/zinc/24/36/41/257243641.db2.gz FVXARWFXVXNVBF-UHFFFAOYSA-N 1 2 319.405 0.536 50 0 DCAALO O=C(NCc1cc2n(n1)CC[N@@H+]([C@H]1CCOC1)C2)C1CCC1 ZINC000426697311 257244020 /nfs/dbraw/zinc/24/40/20/257244020.db2.gz IMWPJPNBGJKDSX-AWEZNQCLSA-N 1 2 304.394 0.904 50 0 DCAALO O=C(NCc1cc2n(n1)CC[N@H+]([C@H]1CCOC1)C2)C1CCC1 ZINC000426697311 257244022 /nfs/dbraw/zinc/24/40/22/257244022.db2.gz IMWPJPNBGJKDSX-AWEZNQCLSA-N 1 2 304.394 0.904 50 0 DCAALO CN(CC(=O)N1CC[NH+](Cc2cccc(O)c2)CC1)C(N)=O ZINC000426551719 257247034 /nfs/dbraw/zinc/24/70/34/257247034.db2.gz AGQPLFMLWJCYND-UHFFFAOYSA-N 1 2 306.366 0.047 50 0 DCAALO O=C(Cn1nnc2ccccc2c1=O)NCCCn1cc[nH+]c1 ZINC000009059894 395685153 /nfs/dbraw/zinc/68/51/53/395685153.db2.gz RTIZIYPEXAPNOX-UHFFFAOYSA-N 1 2 312.333 0.195 50 0 DCAALO CCCCN1C(=O)NC(=O)C(=C(C)NN2CC[NH+](C)CC2)C1=O ZINC000009328084 395685305 /nfs/dbraw/zinc/68/53/05/395685305.db2.gz GIMAIWWVYYEEPZ-VAWYXSNFSA-N 1 2 323.397 0.731 50 0 DCAALO COCCN1C(=O)C(=O)N(C[N@@H+]2CCc3ccccc3C2)C1=O ZINC000014142057 395689234 /nfs/dbraw/zinc/68/92/34/395689234.db2.gz JPVHMCPHJNTHPC-UHFFFAOYSA-N 1 2 317.345 0.439 50 0 DCAALO COCCN1C(=O)C(=O)N(C[N@H+]2CCc3ccccc3C2)C1=O ZINC000014142057 395689235 /nfs/dbraw/zinc/68/92/35/395689235.db2.gz JPVHMCPHJNTHPC-UHFFFAOYSA-N 1 2 317.345 0.439 50 0 DCAALO C[C@H](O)C[NH+]1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1 ZINC000085467240 395701060 /nfs/dbraw/zinc/70/10/60/395701060.db2.gz HKWHGKKQZZCWQH-LBPRGKRZSA-N 1 2 316.398 0.654 50 0 DCAALO CNC(=O)NC(=O)CCN1CC[NH+](Cc2ccsc2)CC1 ZINC000029964961 395701566 /nfs/dbraw/zinc/70/15/66/395701566.db2.gz JLBZEENJCGYWSZ-UHFFFAOYSA-N 1 2 310.423 0.711 50 0 DCAALO C[N@H+](CC(=O)N1CCCC1)Cc1cc(=O)n2ccccc2n1 ZINC000031085222 395705038 /nfs/dbraw/zinc/70/50/38/395705038.db2.gz XJSTYMVIKKEEHC-UHFFFAOYSA-N 1 2 300.362 0.749 50 0 DCAALO C[N@@H+](CC(=O)N1CCCC1)Cc1cc(=O)n2ccccc2n1 ZINC000031085222 395705040 /nfs/dbraw/zinc/70/50/40/395705040.db2.gz XJSTYMVIKKEEHC-UHFFFAOYSA-N 1 2 300.362 0.749 50 0 DCAALO C[C@@H](NC(=O)NCC(C)(C)[NH+]1CCOCC1)c1nncn1C ZINC000089913942 395716520 /nfs/dbraw/zinc/71/65/20/395716520.db2.gz LOPRPOAWVIZYCX-LLVKDONJSA-N 1 2 310.402 0.286 50 0 DCAALO CC(C)N1C(=O)N[C@]2(CC[N@H+](Cc3nc(C4CC4)no3)C2)C1=O ZINC000084597416 395698502 /nfs/dbraw/zinc/69/85/02/395698502.db2.gz AGZUDFHWBRUGQL-HNNXBMFYSA-N 1 2 319.365 0.852 50 0 DCAALO CC(C)N1C(=O)N[C@]2(CC[N@@H+](Cc3nc(C4CC4)no3)C2)C1=O ZINC000084597416 395698505 /nfs/dbraw/zinc/69/85/05/395698505.db2.gz AGZUDFHWBRUGQL-HNNXBMFYSA-N 1 2 319.365 0.852 50 0 DCAALO CS(=O)(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000038590859 395732471 /nfs/dbraw/zinc/73/24/71/395732471.db2.gz UAHRCKYTSRSCTK-UHFFFAOYSA-N 1 2 301.387 0.497 50 0 DCAALO C[C@]1(O)CCN(C(=O)CCc2cn3ccccc3[nH+]2)C[C@@H]1O ZINC000096180467 395746689 /nfs/dbraw/zinc/74/66/89/395746689.db2.gz COZALXJWGPJONN-BBRMVZONSA-N 1 2 303.362 0.611 50 0 DCAALO CCc1nc(C)c(CC(=O)N2CCc3[nH]c[nH+]c3C2)c(=O)[nH]1 ZINC000096163510 395746960 /nfs/dbraw/zinc/74/69/60/395746960.db2.gz WTJQEIQYVLXAJW-UHFFFAOYSA-N 1 2 301.350 0.491 50 0 DCAALO CCc1nc(C)c(CC(=O)N2CCc3[nH+]c[nH]c3C2)c(=O)[nH]1 ZINC000096163510 395746963 /nfs/dbraw/zinc/74/69/63/395746963.db2.gz WTJQEIQYVLXAJW-UHFFFAOYSA-N 1 2 301.350 0.491 50 0 DCAALO CC/C=C(\C)C(=O)N1CC[NH+](CCN2C(=O)CCC2=O)CC1 ZINC000096294925 395752441 /nfs/dbraw/zinc/75/24/41/395752441.db2.gz WOFJZHCEETVVGF-YIXHJXPBSA-N 1 2 307.394 0.636 50 0 DCAALO CCc1nsc(N2CCC[N@H+](CCS(C)(=O)=O)CC2)n1 ZINC000096435855 395753354 /nfs/dbraw/zinc/75/33/54/395753354.db2.gz KLMLYBSVQGHOEL-UHFFFAOYSA-N 1 2 318.468 0.657 50 0 DCAALO CCc1nsc(N2CCC[N@@H+](CCS(C)(=O)=O)CC2)n1 ZINC000096435855 395753357 /nfs/dbraw/zinc/75/33/57/395753357.db2.gz KLMLYBSVQGHOEL-UHFFFAOYSA-N 1 2 318.468 0.657 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1ccccc1OCC(N)=O ZINC000046888364 395782043 /nfs/dbraw/zinc/78/20/43/395782043.db2.gz JHGKTVSRFYFLKW-LBPRGKRZSA-N 1 2 321.377 0.001 50 0 DCAALO CC1CCN(c2ccc(CNC(=O)Cn3cnnn3)c[nH+]2)CC1 ZINC000048310191 395813071 /nfs/dbraw/zinc/81/30/71/395813071.db2.gz INOBQINMCAZZKY-UHFFFAOYSA-N 1 2 315.381 0.621 50 0 DCAALO CCc1cc(C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)ccn1 ZINC000219941276 395847196 /nfs/dbraw/zinc/84/71/96/395847196.db2.gz NJAKHMMWQOTOOA-UHFFFAOYSA-N 1 2 318.421 0.880 50 0 DCAALO CCc1cc(C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)ccn1 ZINC000219941276 395847198 /nfs/dbraw/zinc/84/71/98/395847198.db2.gz NJAKHMMWQOTOOA-UHFFFAOYSA-N 1 2 318.421 0.880 50 0 DCAALO NC(=O)C1CC[NH+](CC(=O)Nc2nc3c(s2)CCC3)CC1 ZINC000051200096 395848267 /nfs/dbraw/zinc/84/82/67/395848267.db2.gz SMLLJYKZIYZUOL-UHFFFAOYSA-N 1 2 308.407 0.768 50 0 DCAALO Cc1cc(Cl)ccc1C[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000136219283 395945361 /nfs/dbraw/zinc/94/53/61/395945361.db2.gz WJLQBJBJZVJEPQ-CYBMUJFWSA-N 1 2 307.781 0.791 50 0 DCAALO Cc1cc(Cl)ccc1C[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000136219283 395945363 /nfs/dbraw/zinc/94/53/63/395945363.db2.gz WJLQBJBJZVJEPQ-CYBMUJFWSA-N 1 2 307.781 0.791 50 0 DCAALO CCN1CCO[C@@H](C[N@@H+]2CCC[C@@H]2C(=O)NCC(F)(F)F)C1 ZINC000058342979 395953200 /nfs/dbraw/zinc/95/32/00/395953200.db2.gz QCCPKTMJYDMQIR-VXGBXAGGSA-N 1 2 323.359 0.850 50 0 DCAALO CCN1CCO[C@@H](C[N@H+]2CCC[C@@H]2C(=O)NCC(F)(F)F)C1 ZINC000058342979 395953203 /nfs/dbraw/zinc/95/32/03/395953203.db2.gz QCCPKTMJYDMQIR-VXGBXAGGSA-N 1 2 323.359 0.850 50 0 DCAALO O=S(=O)([C@@H]1CCCN(Cc2c[nH+]c[nH]2)C1)N1CCOCC1 ZINC000253425491 396027700 /nfs/dbraw/zinc/02/77/00/396027700.db2.gz OEIJSDBOWFPJTN-CYBMUJFWSA-N 1 2 314.411 0.036 50 0 DCAALO Cn1nc2n(c1=O)C[C@@H](C(=O)Nc1c[nH+]c3n1CCCC3)CC2 ZINC000067854774 396036094 /nfs/dbraw/zinc/03/60/94/396036094.db2.gz PTHUXWCORRKRRP-JTQLQIEISA-N 1 2 316.365 0.316 50 0 DCAALO COCCN1CC[C@@H]([NH+]2CCN(C(=O)CC(C)C)CC2)C1=O ZINC000169757390 396091091 /nfs/dbraw/zinc/09/10/91/396091091.db2.gz MFQQZVNWCXRIQR-CQSZACIVSA-N 1 2 311.426 0.424 50 0 DCAALO Cc1csc(N2CC[N@@H+](CC(=O)N3CCNC3=O)C[C@@H]2C)n1 ZINC000069848710 396092092 /nfs/dbraw/zinc/09/20/92/396092092.db2.gz XMGBKMMJIZDHHX-NSHDSACASA-N 1 2 323.422 0.514 50 0 DCAALO Cc1csc(N2CC[N@H+](CC(=O)N3CCNC3=O)C[C@@H]2C)n1 ZINC000069848710 396092096 /nfs/dbraw/zinc/09/20/96/396092096.db2.gz XMGBKMMJIZDHHX-NSHDSACASA-N 1 2 323.422 0.514 50 0 DCAALO CNc1nc(NCCS(C)(=O)=O)[nH+]cc1Br ZINC000170086518 396094491 /nfs/dbraw/zinc/09/44/91/396094491.db2.gz BARIBEMIJJMAEE-UHFFFAOYSA-N 1 2 309.189 0.737 50 0 DCAALO O=C(CN1CCCS1(=O)=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000071796489 396115275 /nfs/dbraw/zinc/11/52/75/396115275.db2.gz ZRULKVGJXPOTDW-GFCCVEGCSA-N 1 2 312.395 0.082 50 0 DCAALO O=C([C@H]1CCS(=O)(=O)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000071794690 396115578 /nfs/dbraw/zinc/11/55/78/396115578.db2.gz RPMXQSVJVSWONZ-LBPRGKRZSA-N 1 2 309.391 0.165 50 0 DCAALO Cc1cnn(C[C@H]2CN(c3[nH+]cnc4c3cnn4C)CCO2)c1 ZINC000069451471 396078907 /nfs/dbraw/zinc/07/89/07/396078907.db2.gz DIXCSVBAFMFCDE-GFCCVEGCSA-N 1 2 313.365 0.774 50 0 DCAALO Cc1cc(C)n(C2C[NH+](CCN3C(=O)NC(C)(C)C3=O)C2)n1 ZINC000069616390 396084584 /nfs/dbraw/zinc/08/45/84/396084584.db2.gz QQUYRCFEAZAKDG-UHFFFAOYSA-N 1 2 305.382 0.687 50 0 DCAALO CN1CCN(C2CC[NH+](CC(=O)Nc3nccs3)CC2)C1=O ZINC000075604109 396182479 /nfs/dbraw/zinc/18/24/79/396182479.db2.gz SDNARJVJPZEEHH-UHFFFAOYSA-N 1 2 323.422 0.913 50 0 DCAALO Cc1nc(CN(C)[C@@H]2CC[N@H+](Cc3nnnn3C3CC3)C2)no1 ZINC000078891256 396256201 /nfs/dbraw/zinc/25/62/01/396256201.db2.gz FJLWAEUPUXDTQA-GFCCVEGCSA-N 1 2 318.385 0.406 50 0 DCAALO Cc1nc(CN(C)[C@@H]2CC[N@@H+](Cc3nnnn3C3CC3)C2)no1 ZINC000078891256 396256203 /nfs/dbraw/zinc/25/62/03/396256203.db2.gz FJLWAEUPUXDTQA-GFCCVEGCSA-N 1 2 318.385 0.406 50 0 DCAALO CCc1nc(C[N@@H+]2CCC[C@@]3(CCC(=O)N(CCO)C3)C2)no1 ZINC000077421723 396221766 /nfs/dbraw/zinc/22/17/66/396221766.db2.gz MQJDZCBUUJLWEU-MRXNPFEDSA-N 1 2 322.409 0.829 50 0 DCAALO CCc1nc(C[N@H+]2CCC[C@@]3(CCC(=O)N(CCO)C3)C2)no1 ZINC000077421723 396221771 /nfs/dbraw/zinc/22/17/71/396221771.db2.gz MQJDZCBUUJLWEU-MRXNPFEDSA-N 1 2 322.409 0.829 50 0 DCAALO O=C(Cc1ccoc1)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000120117636 158193668 /nfs/dbraw/zinc/19/36/68/158193668.db2.gz KEXOHDVARXOLJQ-UHFFFAOYSA-N 1 2 315.377 0.551 50 0 DCAALO CS(=O)(=O)N1CC[NH+](Cc2ccc(-n3cccn3)cc2)CC1 ZINC000016438891 415154883 /nfs/dbraw/zinc/15/48/83/415154883.db2.gz YBFRJBBQQYVEHI-UHFFFAOYSA-N 1 2 320.418 0.950 50 0 DCAALO Cc1oc(NC(=O)C[NH+]2CCC(O)CC2)c2c1c(C)n[nH]c2=O ZINC000025810302 415165197 /nfs/dbraw/zinc/16/51/97/415165197.db2.gz UNXQYDBPEWOFPA-UHFFFAOYSA-N 1 2 320.349 0.528 50 0 DCAALO CC1(C)[C@H]2CC[C@]1(C)C(=O)N(C[C@H](O)C[NH+]1CCOCC1)C2=O ZINC000036507764 415189289 /nfs/dbraw/zinc/18/92/89/415189289.db2.gz ZUVQPSTUHKYASO-IIYDPXPESA-N 1 2 324.421 0.491 50 0 DCAALO C[C@H]1C[NH+](CCNC(=O)NCCNc2ccccn2)C[C@H](C)O1 ZINC000047500802 415269991 /nfs/dbraw/zinc/26/99/91/415269991.db2.gz ZSHFACDTXRQOKJ-KBPBESRZSA-N 1 2 321.425 0.902 50 0 DCAALO C[C@@H](CNC(=O)N=c1[nH]c2ccccc2[nH]1)[NH+]1CCOCC1 ZINC000048289183 415287343 /nfs/dbraw/zinc/28/73/43/415287343.db2.gz DHKCVCXDRQOABC-NSHDSACASA-N 1 2 303.366 0.827 50 0 DCAALO Cc1cc(=O)n2nc(NCC(C)(C)[NH+]3CCOCC3)sc2n1 ZINC000048302110 415290973 /nfs/dbraw/zinc/29/09/73/415290973.db2.gz KDMIBZHRRDFCSA-UHFFFAOYSA-N 1 2 323.422 0.982 50 0 DCAALO CC(C)[N@H+](CC(N)=O)Cc1ccc(S(=O)(=O)N(C)C)o1 ZINC000048558999 415294482 /nfs/dbraw/zinc/29/44/82/415294482.db2.gz ZPXDQSBDJYZOJI-UHFFFAOYSA-N 1 2 303.384 0.226 50 0 DCAALO CC(C)[N@@H+](CC(N)=O)Cc1ccc(S(=O)(=O)N(C)C)o1 ZINC000048558999 415294488 /nfs/dbraw/zinc/29/44/88/415294488.db2.gz ZPXDQSBDJYZOJI-UHFFFAOYSA-N 1 2 303.384 0.226 50 0 DCAALO C[C@H](OCc1ccccc1)C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000071829305 415410288 /nfs/dbraw/zinc/41/02/88/415410288.db2.gz SSNSRUQECGZWAP-AWEZNQCLSA-N 1 2 319.405 0.611 50 0 DCAALO C[C@H](OCc1ccccc1)C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000071829305 415410296 /nfs/dbraw/zinc/41/02/96/415410296.db2.gz SSNSRUQECGZWAP-AWEZNQCLSA-N 1 2 319.405 0.611 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1 ZINC000071829245 415410747 /nfs/dbraw/zinc/41/07/47/415410747.db2.gz BFWDDZMVZGGZHA-CABCVRRESA-N 1 2 301.390 0.810 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1 ZINC000071829245 415410755 /nfs/dbraw/zinc/41/07/55/415410755.db2.gz BFWDDZMVZGGZHA-CABCVRRESA-N 1 2 301.390 0.810 50 0 DCAALO CCOC(=O)c1cc(NC(=O)NCC[NH+]2CCOCC2)cn1C ZINC000075109124 415431802 /nfs/dbraw/zinc/43/18/02/415431802.db2.gz JNHYYSHTNFKDCC-UHFFFAOYSA-N 1 2 324.381 0.656 50 0 DCAALO Cc1cc(C)c(CNC(=O)NC[C@H](C)[NH+]2CCOCC2)c(=O)[nH]1 ZINC000075111122 415437305 /nfs/dbraw/zinc/43/73/05/415437305.db2.gz TXKGHYKISGAYIC-ZDUSSCGKSA-N 1 2 322.409 0.512 50 0 DCAALO COCCn1cc[nH+]c1CN1CCC[C@H]1C(=O)N1CCOCC1 ZINC000216228549 416327491 /nfs/dbraw/zinc/32/74/91/416327491.db2.gz WWHUSIJQJJBKTA-AWEZNQCLSA-N 1 2 322.409 0.353 50 0 DCAALO C[N@H+](CCNc1cc([C@H]2CCOC2)ncn1)Cc1ncc[nH]1 ZINC000426405863 416767928 /nfs/dbraw/zinc/76/79/28/416767928.db2.gz YSROESKBDXVFOX-LBPRGKRZSA-N 1 2 302.382 1.248 50 0 DCAALO C[N@@H+](CCNc1cc([C@H]2CCOC2)ncn1)Cc1ncc[nH]1 ZINC000426405863 416767933 /nfs/dbraw/zinc/76/79/33/416767933.db2.gz YSROESKBDXVFOX-LBPRGKRZSA-N 1 2 302.382 1.248 50 0 DCAALO CCOC(=O)c1cnc(NCc2c[nH+]c(C)nc2N)nc1C ZINC000521398552 417004898 /nfs/dbraw/zinc/00/48/98/417004898.db2.gz NQKAWABLXJTEBZ-UHFFFAOYSA-N 1 2 302.338 0.676 50 0 DCAALO CN(CC[NH+](C)C)[C@@H]1CCCN(C(=O)CCc2cc(=O)[nH]o2)C1 ZINC000072121597 289133855 /nfs/dbraw/zinc/13/38/55/289133855.db2.gz MZVSSWUTCFPGOX-CYBMUJFWSA-N 1 2 324.425 0.797 50 0 DCAALO COC[C@H](C)S(=O)(=O)NC[C@H](C(C)C)[NH+]1CCOCC1 ZINC000069699301 293059420 /nfs/dbraw/zinc/05/94/20/293059420.db2.gz BBQOAYKTLMUJTJ-QWHCGFSZSA-N 1 2 308.444 0.298 50 0 DCAALO Cc1c(S(=O)(=O)N[C@H](c2[nH+]ccn2C)C2CC2)cnn1C ZINC000534582508 334289945 /nfs/dbraw/zinc/28/99/45/334289945.db2.gz IEERBFYZHICXDI-LBPRGKRZSA-N 1 2 309.395 0.892 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[N@@H+]2CCc3[nH+]c[nH]c3C2)cn1 ZINC000534646441 334306342 /nfs/dbraw/zinc/30/63/42/334306342.db2.gz HUNCKNSJFAMRER-UHFFFAOYSA-N 1 2 302.338 0.279 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[N@H+]2CCc3[nH+]c[nH]c3C2)cn1 ZINC000534646441 334306343 /nfs/dbraw/zinc/30/63/43/334306343.db2.gz HUNCKNSJFAMRER-UHFFFAOYSA-N 1 2 302.338 0.279 50 0 DCAALO CC(C)(CN1CCOCC1)NC(=O)C1(Cn2cc[nH+]c2)CC1 ZINC000670471875 547101898 /nfs/dbraw/zinc/10/18/98/547101898.db2.gz CVJVNRCDOTYXPD-UHFFFAOYSA-N 1 2 306.410 0.890 50 0 DCAALO CNC(=O)[C@H]1C[N@H+](Cc2ccc3c(c2)CCC(=O)N3C)CCO1 ZINC000187372233 658418166 /nfs/dbraw/zinc/41/81/66/658418166.db2.gz HBKAFIOUDICCDE-OAHLLOKOSA-N 1 2 317.389 0.542 50 0 DCAALO CNC(=O)[C@H]1C[N@@H+](Cc2ccc3c(c2)CCC(=O)N3C)CCO1 ZINC000187372233 658418170 /nfs/dbraw/zinc/41/81/70/658418170.db2.gz HBKAFIOUDICCDE-OAHLLOKOSA-N 1 2 317.389 0.542 50 0 DCAALO COCCOCC[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)[O-])C2)CC1 ZINC000824447758 758773771 /nfs/dbraw/zinc/77/37/71/758773771.db2.gz KBPNUAIXNKHZDQ-AWEZNQCLSA-N 1 2 314.426 0.910 50 0 DCAALO COCCOCC[NH+]1CCC([N@H+]2CCC[C@H](C(=O)[O-])C2)CC1 ZINC000824447758 758773775 /nfs/dbraw/zinc/77/37/75/758773775.db2.gz KBPNUAIXNKHZDQ-AWEZNQCLSA-N 1 2 314.426 0.910 50 0 DCAALO Cn1cc[nH+]c1CC[NH+]1CCC2(CC1)[C@H](C(=O)[O-])CC(=O)N2C ZINC001529151973 1014507571 /nfs/dbraw/zinc/50/75/71/1014507571.db2.gz IESGXJWHWVRXLN-LBPRGKRZSA-N 1 2 320.393 0.360 50 0 DCAALO CCn1cc[nH+]c1[C@H]1CCCN(C(=O)CN2CCOCC2)C1 ZINC000095498715 185374509 /nfs/dbraw/zinc/37/45/09/185374509.db2.gz JERUZSJYZYQUNR-AWEZNQCLSA-N 1 2 306.410 0.941 50 0 DCAALO CC(=O)N1CCN(C(=O)NCCc2cn3ccccc3[nH+]2)CC1 ZINC000089954500 185271298 /nfs/dbraw/zinc/27/12/98/185271298.db2.gz UPWQJNHQPJBKBQ-UHFFFAOYSA-N 1 2 315.377 0.751 50 0 DCAALO Cc1cn(C[C@@H](O)C[NH+]2CCOCC2)c(=O)n1-c1ccccc1 ZINC000095430269 185362814 /nfs/dbraw/zinc/36/28/14/185362814.db2.gz KOSWPQQYHIHKCE-INIZCTEOSA-N 1 2 317.389 0.641 50 0 DCAALO O=C(N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1)c1ccco1 ZINC000069776565 303989460 /nfs/dbraw/zinc/98/94/60/303989460.db2.gz DXGKAFQVLBSPIB-RYUDHWBXSA-N 1 2 312.391 0.661 50 0 DCAALO C[NH+](C)[C@@H](CNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CC1 ZINC000080402606 192155942 /nfs/dbraw/zinc/15/59/42/192155942.db2.gz PNYJLLPSXHYIGC-NSHDSACASA-N 1 2 317.349 0.094 50 0 DCAALO O=C(NCCc1nc2c(s1)CCC2)c1cn2c(n1)C[NH2+]CC2 ZINC000072164842 191065002 /nfs/dbraw/zinc/06/50/02/191065002.db2.gz UWPNYHXGAMPWKE-UHFFFAOYSA-N 1 2 317.418 0.904 50 0 DCAALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1CCC[C@](O)(CO)C1 ZINC000072172610 191069860 /nfs/dbraw/zinc/06/98/60/191069860.db2.gz QPWYLXVWVWEIAR-QGZVFWFLSA-N 1 2 320.389 0.227 50 0 DCAALO O=C(C[N@H+]1CCOc2ccccc2C1)N1CCC[C@](O)(CO)C1 ZINC000072172610 191069863 /nfs/dbraw/zinc/06/98/63/191069863.db2.gz QPWYLXVWVWEIAR-QGZVFWFLSA-N 1 2 320.389 0.227 50 0 DCAALO NC(=O)Cn1cc(NC(=O)c2cccc(-n3cc[nH+]c3)c2)cn1 ZINC000072287258 191105938 /nfs/dbraw/zinc/10/59/38/191105938.db2.gz ADQXKTGBZNPWQC-UHFFFAOYSA-N 1 2 310.317 0.806 50 0 DCAALO O=C([C@@H]1COCCO1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000072430970 191162742 /nfs/dbraw/zinc/16/27/42/191162742.db2.gz AZUHMCIJZIZXDM-HNNXBMFYSA-N 1 2 308.353 0.885 50 0 DCAALO COCC(=O)N1CCC[C@H](c2nnc(C[NH+]3CCCC3)n2C)C1 ZINC000072440586 191167453 /nfs/dbraw/zinc/16/74/53/191167453.db2.gz OIDJBMSUGYLDDH-ZDUSSCGKSA-N 1 2 321.425 0.763 50 0 DCAALO O=C([C@H]1CSc2ccccc2O1)N1CC[NH+](CCO)CC1 ZINC000075604851 191498751 /nfs/dbraw/zinc/49/87/51/191498751.db2.gz UGOWQSIHILZFAH-CYBMUJFWSA-N 1 2 308.403 0.676 50 0 DCAALO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1CCC(=O)Nc1ccccc1F ZINC000180273776 199139738 /nfs/dbraw/zinc/13/97/38/199139738.db2.gz BUGOMMDERMBRIX-GXFFZTMASA-N 1 2 310.325 0.763 50 0 DCAALO COC(=O)[C@H]1C[C@H](O)C[N@H+]1CCC(=O)Nc1ccccc1F ZINC000180273776 199139740 /nfs/dbraw/zinc/13/97/40/199139740.db2.gz BUGOMMDERMBRIX-GXFFZTMASA-N 1 2 310.325 0.763 50 0 DCAALO COCCN(Cc1c[nH+]c2ccccn12)[C@@H]1CCS(=O)(=O)C1 ZINC000158451477 291231429 /nfs/dbraw/zinc/23/14/29/291231429.db2.gz ZPUNQBOWVLSOOT-CYBMUJFWSA-N 1 2 323.418 0.970 50 0 DCAALO CCCNc1ncc(C[N@@H+]2CCN(C(C)=O)C[C@H](O)C2)cn1 ZINC000091770304 193104611 /nfs/dbraw/zinc/10/46/11/193104611.db2.gz DRTOWZMDIMRTRQ-CQSZACIVSA-N 1 2 307.398 0.324 50 0 DCAALO CCCNc1ncc(C[N@H+]2CCN(C(C)=O)C[C@H](O)C2)cn1 ZINC000091770304 193104612 /nfs/dbraw/zinc/10/46/12/193104612.db2.gz DRTOWZMDIMRTRQ-CQSZACIVSA-N 1 2 307.398 0.324 50 0 DCAALO COC(=O)[C@H]1Cc2[nH]c[nH+]c2CN1C(=O)c1ccc(OC)o1 ZINC000020109918 182187791 /nfs/dbraw/zinc/18/77/91/182187791.db2.gz IKMFUKBECAPUGN-SNVBAGLBSA-N 1 2 305.290 0.751 50 0 DCAALO COC(=O)[C@H]1Cc2[nH+]c[nH]c2CN1C(=O)c1ccc(OC)o1 ZINC000020109918 182187794 /nfs/dbraw/zinc/18/77/94/182187794.db2.gz IKMFUKBECAPUGN-SNVBAGLBSA-N 1 2 305.290 0.751 50 0 DCAALO Cc1c(S(=O)(=O)N2CC[NH+](C)CC2)cnn1-c1ccccn1 ZINC000078876345 291583380 /nfs/dbraw/zinc/58/33/80/291583380.db2.gz NRRZFIQGZBATLM-UHFFFAOYSA-N 1 2 321.406 0.512 50 0 DCAALO O=C(C[N@H+]1CCC[C@@H](O)C1)Nc1cccc(C(=O)NC2CC2)c1 ZINC000040477523 183076027 /nfs/dbraw/zinc/07/60/27/183076027.db2.gz BQNKPWHMHHWOFG-OAHLLOKOSA-N 1 2 317.389 0.974 50 0 DCAALO O=C(C[N@@H+]1CCC[C@@H](O)C1)Nc1cccc(C(=O)NC2CC2)c1 ZINC000040477523 183076030 /nfs/dbraw/zinc/07/60/30/183076030.db2.gz BQNKPWHMHHWOFG-OAHLLOKOSA-N 1 2 317.389 0.974 50 0 DCAALO O=C([C@@H]1CC(=O)N(C2CC2)C1)N1CC[NH+](Cc2ccco2)CC1 ZINC000041843169 183222357 /nfs/dbraw/zinc/22/23/57/183222357.db2.gz OIVQHALBOVYDTE-CYBMUJFWSA-N 1 2 317.389 0.935 50 0 DCAALO C[C@H]1C[NH+](CCNS(=O)(=O)N2CCCCCC2)C[C@H](C)O1 ZINC000041892520 183223674 /nfs/dbraw/zinc/22/36/74/183223674.db2.gz JERHQYPGHPSRQN-KBPBESRZSA-N 1 2 319.471 0.806 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)COCCOc2ccccc2)C1 ZINC000058314710 184104058 /nfs/dbraw/zinc/10/40/58/184104058.db2.gz ZXHIEQQBCVLIEL-HNNXBMFYSA-N 1 2 308.378 0.529 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)COCCOc2ccccc2)C1 ZINC000058314710 184104059 /nfs/dbraw/zinc/10/40/59/184104059.db2.gz ZXHIEQQBCVLIEL-HNNXBMFYSA-N 1 2 308.378 0.529 50 0 DCAALO OCCn1nccc1C1CC[NH+](Cc2nnnn2C2CC2)CC1 ZINC000058315705 184104997 /nfs/dbraw/zinc/10/49/97/184104997.db2.gz QBIRONNCSFZNRG-UHFFFAOYSA-N 1 2 317.397 0.576 50 0 DCAALO CN(CC1(CO)CCOCC1)c1cc(NC2CC2)[nH+]c(N)n1 ZINC000065409920 184339999 /nfs/dbraw/zinc/33/99/99/184339999.db2.gz XUTYTBMXADFMPM-UHFFFAOYSA-N 1 2 307.398 0.858 50 0 DCAALO CN(CC1(CO)CCOCC1)c1cc(NC2CC2)nc(N)[nH+]1 ZINC000065409920 184340000 /nfs/dbraw/zinc/34/00/00/184340000.db2.gz XUTYTBMXADFMPM-UHFFFAOYSA-N 1 2 307.398 0.858 50 0 DCAALO Cc1nc(CC(=O)N2CC[NH+](CCn3cncn3)CC2)cs1 ZINC000065418627 184341517 /nfs/dbraw/zinc/34/15/17/184341517.db2.gz SRWLARODUCWNFD-UHFFFAOYSA-N 1 2 320.422 0.430 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N1CCC[C@H](c2nncn2C)C1 ZINC000065449752 184346359 /nfs/dbraw/zinc/34/63/59/184346359.db2.gz BKPOEHPOAYNSKS-OLZOCXBDSA-N 1 2 317.397 0.989 50 0 DCAALO O=C(NCc1ccc(F)c(Cn2cc[nH+]c2)c1)[C@H]1CCC(=O)N1 ZINC000065401434 184336795 /nfs/dbraw/zinc/33/67/95/184336795.db2.gz FYVHDAMZCUVJSK-CQSZACIVSA-N 1 2 316.336 0.965 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)c2ccc(=O)[nH]n2)CC1 ZINC000065401535 184337410 /nfs/dbraw/zinc/33/74/10/184337410.db2.gz ZRYRQJVZYCYZRN-UHFFFAOYSA-N 1 2 317.349 0.333 50 0 DCAALO CCn1ccnc1CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000065610800 184373063 /nfs/dbraw/zinc/37/30/63/184373063.db2.gz AQYRHFORSFEXRW-UHFFFAOYSA-N 1 2 305.426 0.643 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2sc(C)nc2C)C[N@@H+]1C ZINC000065505332 184356112 /nfs/dbraw/zinc/35/61/12/184356112.db2.gz ANRARICITSRDLO-MNOVXSKESA-N 1 2 311.407 0.664 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2sc(C)nc2C)C[N@H+]1C ZINC000065505332 184356114 /nfs/dbraw/zinc/35/61/14/184356114.db2.gz ANRARICITSRDLO-MNOVXSKESA-N 1 2 311.407 0.664 50 0 DCAALO C[N@@H+]1C[C@@H](NC(=O)C[NH+]2Cc3ccccc3C2)C[C@H]1C(=O)[O-] ZINC000426581068 257246114 /nfs/dbraw/zinc/24/61/14/257246114.db2.gz ZAWUNTHUFBKJBP-KBPBESRZSA-N 1 2 303.362 0.276 50 0 DCAALO COc1cccc(C[NH+]2CCN(S(=O)(=O)N(C)C)CC2)c1 ZINC000028974334 257269455 /nfs/dbraw/zinc/26/94/55/257269455.db2.gz RDGHBEYZPODKPR-UHFFFAOYSA-N 1 2 313.423 0.619 50 0 DCAALO CC(C)n1cc([C@@]2(O)CC[N@H+](Cc3nc(N(C)C)no3)C2)nn1 ZINC000285049513 131133991 /nfs/dbraw/zinc/13/39/91/131133991.db2.gz WNUNEBILQWAPBV-CQSZACIVSA-N 1 2 321.385 0.402 50 0 DCAALO CC(C)n1cc([C@@]2(O)CC[N@@H+](Cc3nc(N(C)C)no3)C2)nn1 ZINC000285049513 131133992 /nfs/dbraw/zinc/13/39/92/131133992.db2.gz WNUNEBILQWAPBV-CQSZACIVSA-N 1 2 321.385 0.402 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)[C@H]1CCC(=O)NC1 ZINC000048757454 134754187 /nfs/dbraw/zinc/75/41/87/134754187.db2.gz ZOSFBBCIXGNOAM-ZDUSSCGKSA-N 1 2 318.377 0.061 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)CN1C(=O)COc2ccccc21 ZINC000065400266 134823889 /nfs/dbraw/zinc/82/38/89/134823889.db2.gz RAWLFDHQVBVZOT-LBPRGKRZSA-N 1 2 314.345 0.813 50 0 DCAALO CNC(=O)C1CC[NH+](Cc2nnnn2Cc2ccccc2)CC1 ZINC000012334747 395687472 /nfs/dbraw/zinc/68/74/72/395687472.db2.gz AATKXSWCCPMSDJ-UHFFFAOYSA-N 1 2 314.393 0.679 50 0 DCAALO CC[N@H+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1 ZINC000012935176 395688267 /nfs/dbraw/zinc/68/82/67/395688267.db2.gz BAFKSKVFLCVLNC-CQSZACIVSA-N 1 2 310.419 0.812 50 0 DCAALO CC[N@@H+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1 ZINC000012935176 395688268 /nfs/dbraw/zinc/68/82/68/395688268.db2.gz BAFKSKVFLCVLNC-CQSZACIVSA-N 1 2 310.419 0.812 50 0 DCAALO COc1ccc([C@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)c(OC)c1 ZINC000000071355 395679638 /nfs/dbraw/zinc/67/96/38/395679638.db2.gz QUFOPKDTRXTAEX-ZDUSSCGKSA-N 1 2 315.333 0.722 50 0 DCAALO O=C(CSc1[nH+]cnc2c1cnn2CCO)N1CCCC1 ZINC000000082064 395679762 /nfs/dbraw/zinc/67/97/62/395679762.db2.gz LOUGDKMDAFLZMD-UHFFFAOYSA-N 1 2 307.379 0.533 50 0 DCAALO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)CC(=O)Nc1cccc(OC)c1 ZINC000008065728 395683851 /nfs/dbraw/zinc/68/38/51/395683851.db2.gz XZLTUBNMBDKFMB-SNVBAGLBSA-N 1 2 322.365 0.410 50 0 DCAALO CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)CC(=O)Nc1cccc(OC)c1 ZINC000008065728 395683852 /nfs/dbraw/zinc/68/38/52/395683852.db2.gz XZLTUBNMBDKFMB-SNVBAGLBSA-N 1 2 322.365 0.410 50 0 DCAALO Cc1nc(C)c(CC(=O)NCc2ccc[nH+]c2N(C)C)c(=O)[nH]1 ZINC000032690462 395712402 /nfs/dbraw/zinc/71/24/02/395712402.db2.gz KKLKOIMLVVSZIK-UHFFFAOYSA-N 1 2 315.377 0.707 50 0 DCAALO Cn1c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2oc1=O ZINC000036086304 395721980 /nfs/dbraw/zinc/72/19/80/395721980.db2.gz CELJRTSQIRJKGE-UHFFFAOYSA-N 1 2 311.363 0.068 50 0 DCAALO Cc1[nH+]c2ccccc2n1CCNC(=O)CNC(=O)C1CC1 ZINC000029235262 395697524 /nfs/dbraw/zinc/69/75/24/395697524.db2.gz QOIQHYHVSXVOBB-UHFFFAOYSA-N 1 2 300.362 0.987 50 0 DCAALO CCNC(=O)CN1CCN(c2nc(N(C)C)c(C)c[nH+]2)CC1 ZINC000096131082 395745559 /nfs/dbraw/zinc/74/55/59/395745559.db2.gz IOWOYWWUMDFHTB-UHFFFAOYSA-N 1 2 306.414 0.109 50 0 DCAALO O=C(C[C@H]1Oc2ccccc2NC1=O)NCCc1c[nH+]c[nH]1 ZINC000096232435 395751165 /nfs/dbraw/zinc/75/11/65/395751165.db2.gz FPKJOKYFJWQIDG-CYBMUJFWSA-N 1 2 300.318 0.858 50 0 DCAALO O=C(C[C@H]1Oc2ccccc2NC1=O)NCCc1c[nH]c[nH+]1 ZINC000096232435 395751167 /nfs/dbraw/zinc/75/11/67/395751167.db2.gz FPKJOKYFJWQIDG-CYBMUJFWSA-N 1 2 300.318 0.858 50 0 DCAALO C[C@@H](C(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1)N1CCCCC1=O ZINC000107058050 395784412 /nfs/dbraw/zinc/78/44/12/395784412.db2.gz BALFSZAZMDGRQM-QLFBSQMISA-N 1 2 323.437 0.567 50 0 DCAALO O=C(C[N@@H+]1CCC[C@H](c2cc[nH]n2)C1)N[C@H]1CCCCNC1=O ZINC000106901891 395784540 /nfs/dbraw/zinc/78/45/40/395784540.db2.gz DAFYZEFSOHFOSH-JSGCOSHPSA-N 1 2 319.409 0.374 50 0 DCAALO O=C(C[N@H+]1CCC[C@H](c2cc[nH]n2)C1)N[C@H]1CCCCNC1=O ZINC000106901891 395784546 /nfs/dbraw/zinc/78/45/46/395784546.db2.gz DAFYZEFSOHFOSH-JSGCOSHPSA-N 1 2 319.409 0.374 50 0 DCAALO C[C@]1(O)CCN(c2ccc(C[NH+]3CCOCC3)cn2)C[C@@H]1O ZINC000097775770 395760714 /nfs/dbraw/zinc/76/07/14/395760714.db2.gz KPNJQYXOOTXGSG-HOCLYGCPSA-N 1 2 307.394 0.236 50 0 DCAALO COCCCNC(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000045657601 395764644 /nfs/dbraw/zinc/76/46/44/395764644.db2.gz ZJRYHSBHYAYEFZ-UHFFFAOYSA-N 1 2 308.382 0.754 50 0 DCAALO COCc1nnc(NC(=O)C[N@H+]2[C@@H]3CC[C@H]2C[C@@H](O)C3)s1 ZINC000102514827 395770470 /nfs/dbraw/zinc/77/04/70/395770470.db2.gz ICBHXSOYKAKCTR-MYJAWHEDSA-N 1 2 312.395 0.611 50 0 DCAALO COCc1nnc(NC(=O)C[N@@H+]2[C@@H]3CC[C@H]2C[C@@H](O)C3)s1 ZINC000102514827 395770472 /nfs/dbraw/zinc/77/04/72/395770472.db2.gz ICBHXSOYKAKCTR-MYJAWHEDSA-N 1 2 312.395 0.611 50 0 DCAALO COc1ncccc1CNC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000048939305 395825271 /nfs/dbraw/zinc/82/52/71/395825271.db2.gz WOBXRTNGJGLLAO-GFCCVEGCSA-N 1 2 308.382 0.610 50 0 DCAALO Cc1nc(NCCSc2nnnn2C)cc(C2CC(O)C2)[nH+]1 ZINC000219904338 395847220 /nfs/dbraw/zinc/84/72/20/395847220.db2.gz ZXJPSZRSFDMOJL-UHFFFAOYSA-N 1 2 321.410 0.751 50 0 DCAALO COC(=O)c1ccc(OCC[NH+]2CCN(CCO)CC2)cc1 ZINC000051211065 395848219 /nfs/dbraw/zinc/84/82/19/395848219.db2.gz YPVVAEATGLMQFN-UHFFFAOYSA-N 1 2 308.378 0.462 50 0 DCAALO C[C@H](c1nnnn1-c1ccccc1)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000221931752 395851547 /nfs/dbraw/zinc/85/15/47/395851547.db2.gz GKKXFAURACPONY-YUELXQCFSA-N 1 2 314.393 0.738 50 0 DCAALO C[C@H](c1nnnn1-c1ccccc1)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000221931752 395851550 /nfs/dbraw/zinc/85/15/50/395851550.db2.gz GKKXFAURACPONY-YUELXQCFSA-N 1 2 314.393 0.738 50 0 DCAALO Cc1cnn(CC(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)c1 ZINC000223579248 395855466 /nfs/dbraw/zinc/85/54/66/395855466.db2.gz ADGHOSNAINAJLU-HNNXBMFYSA-N 1 2 306.410 0.905 50 0 DCAALO COc1ccc(CN(C)C(=O)CN2CC[NH2+]CC2=O)cc1C ZINC000237260141 395908809 /nfs/dbraw/zinc/90/88/09/395908809.db2.gz SPMSVEQBMXDZKY-UHFFFAOYSA-N 1 2 305.378 0.394 50 0 DCAALO Cn1cc(C(=O)NC[C@@H](c2ccoc2)[NH+]2CCSCC2)nn1 ZINC000245174487 395926910 /nfs/dbraw/zinc/92/69/10/395926910.db2.gz YORMZWLEULIWQE-ZDUSSCGKSA-N 1 2 321.406 0.928 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[N@H+](CC(=O)N2CCCCCC2)C1 ZINC000052669131 395867485 /nfs/dbraw/zinc/86/74/85/395867485.db2.gz TYMQYAMQVQOXHL-ZDUSSCGKSA-N 1 2 317.455 0.403 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[N@@H+](CC(=O)N2CCCCCC2)C1 ZINC000052669131 395867488 /nfs/dbraw/zinc/86/74/88/395867488.db2.gz TYMQYAMQVQOXHL-ZDUSSCGKSA-N 1 2 317.455 0.403 50 0 DCAALO COc1ccnc(N2CC[NH+]([C@H](C)C(=O)N3CCCC3)CC2)n1 ZINC000065624065 395995048 /nfs/dbraw/zinc/99/50/48/395995048.db2.gz CMUIUDMKIDEVFX-CYBMUJFWSA-N 1 2 319.409 0.618 50 0 DCAALO COC(=O)c1ccc(N2CC[N@H+]([C@@H](C)C(N)=O)[C@H](C)C2)cc1 ZINC000065593127 395995237 /nfs/dbraw/zinc/99/52/37/395995237.db2.gz UZNMTEMCPVSMNC-NEPJUHHUSA-N 1 2 305.378 0.858 50 0 DCAALO COC(=O)c1ccc(N2CC[N@@H+]([C@@H](C)C(N)=O)[C@H](C)C2)cc1 ZINC000065593127 395995239 /nfs/dbraw/zinc/99/52/39/395995239.db2.gz UZNMTEMCPVSMNC-NEPJUHHUSA-N 1 2 305.378 0.858 50 0 DCAALO CCCCOC(=O)N[C@H]1C[C@@H](C(=O)N2CCOCC2)[N@H+](C)C1 ZINC000067910287 396038851 /nfs/dbraw/zinc/03/88/51/396038851.db2.gz KGKNHRXOZASUAJ-STQMWFEESA-N 1 2 313.398 0.444 50 0 DCAALO CCCCOC(=O)N[C@H]1C[C@@H](C(=O)N2CCOCC2)[N@@H+](C)C1 ZINC000067910287 396038853 /nfs/dbraw/zinc/03/88/53/396038853.db2.gz KGKNHRXOZASUAJ-STQMWFEESA-N 1 2 313.398 0.444 50 0 DCAALO COc1ccnc(N2CC[NH+](Cc3cnc(N)s3)CC2)n1 ZINC000261985231 396087391 /nfs/dbraw/zinc/08/73/91/396087391.db2.gz JPKYACDZLHJOGZ-UHFFFAOYSA-N 1 2 306.395 0.846 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1F ZINC000069840728 396092197 /nfs/dbraw/zinc/09/21/97/396092197.db2.gz IHULNDNOFACIOP-WFASDCNBSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccccc1F ZINC000069840728 396092199 /nfs/dbraw/zinc/09/21/99/396092199.db2.gz IHULNDNOFACIOP-WFASDCNBSA-N 1 2 306.341 0.852 50 0 DCAALO O=c1[nH]c(N2CC[C@@H](CNc3cccc[nH+]3)C2)nc2n[nH]cc21 ZINC000170598855 396095420 /nfs/dbraw/zinc/09/54/20/396095420.db2.gz UMHBWJYNQPQBHG-JTQLQIEISA-N 1 2 311.349 0.980 50 0 DCAALO COc1ccc(CC[NH+]2CCN(C(=O)c3cn[nH]n3)CC2)cc1 ZINC000071836593 396117697 /nfs/dbraw/zinc/11/76/97/396117697.db2.gz NDCIGVCADKRHRC-UHFFFAOYSA-N 1 2 315.377 0.814 50 0 DCAALO Cn1nccc1C(=O)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000071863758 396119258 /nfs/dbraw/zinc/11/92/58/396119258.db2.gz CLDAFEWKTGFYSI-INIZCTEOSA-N 1 2 314.389 0.912 50 0 DCAALO C[C@H](C(=O)N1CCCN(c2cccnn2)CC1)n1cc[nH+]c1 ZINC000071860349 396119717 /nfs/dbraw/zinc/11/97/17/396119717.db2.gz HCZPSJAWJGZNEY-CYBMUJFWSA-N 1 2 300.366 0.973 50 0 DCAALO CNC(=O)NC(=O)C[N@H+](C)[C@@H]1CCN(c2ccccc2F)C1=O ZINC000071900639 396124707 /nfs/dbraw/zinc/12/47/07/396124707.db2.gz BLYSEMLJCJFNRC-GFCCVEGCSA-N 1 2 322.340 0.318 50 0 DCAALO CNC(=O)NC(=O)C[N@@H+](C)[C@@H]1CCN(c2ccccc2F)C1=O ZINC000071900639 396124709 /nfs/dbraw/zinc/12/47/09/396124709.db2.gz BLYSEMLJCJFNRC-GFCCVEGCSA-N 1 2 322.340 0.318 50 0 DCAALO Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCC2)n1 ZINC000069482362 396080262 /nfs/dbraw/zinc/08/02/62/396080262.db2.gz YFLKOUZCNLLQBL-ZIAGYGMSSA-N 1 2 323.418 0.381 50 0 DCAALO Cc1cccn2cc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)[nH+]c12 ZINC000007064792 415138183 /nfs/dbraw/zinc/13/81/83/415138183.db2.gz KIHHDMQHUAMOHU-UHFFFAOYSA-N 1 2 324.344 0.438 50 0 DCAALO COc1ncccc1CNC(=O)NCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000044953756 415237633 /nfs/dbraw/zinc/23/76/33/415237633.db2.gz NVAQNIJYRYKKIX-CHWSQXEVSA-N 1 2 322.409 0.999 50 0 DCAALO C[C@H]1C[NH+](CCNC(=O)N(C)Cc2cnn(C)c2)C[C@H](C)O1 ZINC000044967783 415239955 /nfs/dbraw/zinc/23/99/55/415239955.db2.gz NIJKEKNTYVIJAA-STQMWFEESA-N 1 2 309.414 0.671 50 0 DCAALO Cc1csc(N2CC[NH+](CC(=O)N3CCO[C@@H](C)C3)CC2)n1 ZINC000047890671 415278891 /nfs/dbraw/zinc/27/88/91/415278891.db2.gz YVUSJWQTEQOZQM-ZDUSSCGKSA-N 1 2 324.450 0.821 50 0 DCAALO C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1c[nH]ccc1=O)c1ccco1 ZINC000044890888 415229927 /nfs/dbraw/zinc/22/99/27/415229927.db2.gz PCGUNCWSEKNNSO-NSHDSACASA-N 1 2 318.333 0.326 50 0 DCAALO COc1cc2[nH]c(=O)c(C[NH+]3CC(O)C3)cc2c(OC)c1OC ZINC000067867173 415387786 /nfs/dbraw/zinc/38/77/86/415387786.db2.gz BRHKYTNHXJYQJW-UHFFFAOYSA-N 1 2 320.345 0.730 50 0 DCAALO COc1ccccc1CNC(=O)C[N@@H+]1CCN2C(=O)NC[C@@H]2C1 ZINC000075105990 415434667 /nfs/dbraw/zinc/43/46/67/415434667.db2.gz DPMVLDBPKIKDNI-CYBMUJFWSA-N 1 2 318.377 0.021 50 0 DCAALO COc1ccccc1CNC(=O)C[N@H+]1CCN2C(=O)NC[C@@H]2C1 ZINC000075105990 415434675 /nfs/dbraw/zinc/43/46/75/415434675.db2.gz DPMVLDBPKIKDNI-CYBMUJFWSA-N 1 2 318.377 0.021 50 0 DCAALO Cc1c[nH+]c(N2CCC3(C[NH2+][C@@H](C(=O)[O-])C3)CC2)nc1N(C)C ZINC000091468991 415535583 /nfs/dbraw/zinc/53/55/83/415535583.db2.gz KZXGYYUDZYCXEK-GFCCVEGCSA-N 1 2 319.409 0.884 50 0 DCAALO Cn1c2ccccc2n(C[NH+]2CCC(CC(N)=O)CC2)c1=O ZINC000095953112 415565706 /nfs/dbraw/zinc/56/57/06/415565706.db2.gz BMPDERGDUFEOSM-UHFFFAOYSA-N 1 2 302.378 0.885 50 0 DCAALO CN(CC[NH+]1CCOCC1)C(=O)N[C@H]1CCc2n[nH]cc2C1 ZINC000121885245 415820063 /nfs/dbraw/zinc/82/00/63/415820063.db2.gz RQXHYOABMFAYLB-ZDUSSCGKSA-N 1 2 307.398 0.241 50 0 DCAALO Cc1nnc(C[NH+]2CCC(C(=O)N3CCOCC3)CC2)s1 ZINC000299792101 416068758 /nfs/dbraw/zinc/06/87/58/416068758.db2.gz FKQKMAQXOVBONN-UHFFFAOYSA-N 1 2 310.423 0.917 50 0 DCAALO Cc1cc2[nH+]c(CNC(=O)C[C@@H]3NC(=O)NC3=O)cn2c(C)c1 ZINC000216360585 416327482 /nfs/dbraw/zinc/32/74/82/416327482.db2.gz JWDYALTVMXDFCJ-NSHDSACASA-N 1 2 315.333 0.165 50 0 DCAALO O=C(NC[C@@]1(O)CCSC1)[C@@H]1COCC[N@@H+]1C1CCCC1 ZINC000241719843 416330431 /nfs/dbraw/zinc/33/04/31/416330431.db2.gz QQBLCDOEBTYESG-ZFWWWQNUSA-N 1 2 314.451 0.614 50 0 DCAALO O=C(NC[C@@]1(O)CCSC1)[C@@H]1COCC[N@H+]1C1CCCC1 ZINC000241719843 416330432 /nfs/dbraw/zinc/33/04/32/416330432.db2.gz QQBLCDOEBTYESG-ZFWWWQNUSA-N 1 2 314.451 0.614 50 0 DCAALO CC(C)=CCN1CCN(Cc2c[nH+]c[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072438639 277324789 /nfs/dbraw/zinc/32/47/89/277324789.db2.gz XHUSUTZSUHRNGI-CABCVRRESA-N 1 2 324.450 0.659 50 0 DCAALO CC(C)=CCN1CCN(Cc2c[nH]c[nH+]2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072438639 277324790 /nfs/dbraw/zinc/32/47/90/277324790.db2.gz XHUSUTZSUHRNGI-CABCVRRESA-N 1 2 324.450 0.659 50 0 DCAALO Cc1cc(C)n(-c2nc(N(C)C)[nH+]c(N3CCOCC3)n2)n1 ZINC000000528451 278677842 /nfs/dbraw/zinc/67/78/42/278677842.db2.gz QERMLHVWIRJCGR-UHFFFAOYSA-N 1 2 303.370 0.577 50 0 DCAALO CC(C)C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000408523087 279008037 /nfs/dbraw/zinc/00/80/37/279008037.db2.gz ORUGOLSWZHUIDQ-TZMCWYRMSA-N 1 2 304.394 0.819 50 0 DCAALO Cn1c(=O)c2c(n(C)c1=O)NC[N@H+](C1Cc3ccccc3C1)C2 ZINC000000070235 279302523 /nfs/dbraw/zinc/30/25/23/279302523.db2.gz YKULQHJCASOKEV-UHFFFAOYSA-N 1 2 312.373 0.436 50 0 DCAALO Cn1c(=O)c2c(n(C)c1=O)NC[N@@H+](C1Cc3ccccc3C1)C2 ZINC000000070235 279302526 /nfs/dbraw/zinc/30/25/26/279302526.db2.gz YKULQHJCASOKEV-UHFFFAOYSA-N 1 2 312.373 0.436 50 0 DCAALO C[C@H]1CN(C(=O)[C@@H]2CCC[N@@H+]2C2CC2)CCS(=O)(=O)C1 ZINC000330224156 300165894 /nfs/dbraw/zinc/16/58/94/300165894.db2.gz NNGIBPFYYWNXSQ-AAEUAGOBSA-N 1 2 300.424 0.506 50 0 DCAALO C[C@H]1CN(C(=O)[C@@H]2CCC[N@H+]2C2CC2)CCS(=O)(=O)C1 ZINC000330224156 300165897 /nfs/dbraw/zinc/16/58/97/300165897.db2.gz NNGIBPFYYWNXSQ-AAEUAGOBSA-N 1 2 300.424 0.506 50 0 DCAALO CCCN(Cc1[nH+]ccn1C)C(=O)NCCc1ncnn1C ZINC000534640378 334311037 /nfs/dbraw/zinc/31/10/37/334311037.db2.gz GPVDOTIXXSGKQM-UHFFFAOYSA-N 1 2 305.386 0.713 50 0 DCAALO O=C(NCCc1[nH]cc[nH+]1)N1CCCN(C(=O)C2CCC2)CC1 ZINC000534670866 334320256 /nfs/dbraw/zinc/32/02/56/334320256.db2.gz RBVHQCRAQCMYMS-UHFFFAOYSA-N 1 2 319.409 0.996 50 0 DCAALO Cc1cc(NC(=O)C(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)n(C)n1 ZINC000190759426 336818133 /nfs/dbraw/zinc/81/81/33/336818133.db2.gz CDNJIAQPUIPRNO-GFCCVEGCSA-N 1 2 316.365 0.555 50 0 DCAALO COc1ccnc(N2CC[NH+]([C@@H](C)C(=O)N3CCCC3)CC2)n1 ZINC000065624063 537118344 /nfs/dbraw/zinc/11/83/44/537118344.db2.gz CMUIUDMKIDEVFX-ZDUSSCGKSA-N 1 2 319.409 0.618 50 0 DCAALO O=C(Cn1cc[nH+]c1-c1ccccc1)N1CCOC[C@H](O)C1 ZINC000077299953 545679146 /nfs/dbraw/zinc/67/91/46/545679146.db2.gz DABDMBLIPQMWPQ-CQSZACIVSA-N 1 2 301.346 0.770 50 0 DCAALO CN1CC[N@H+](C)C[C@@H]1CNC(=O)c1cccc2c1CCC2=O ZINC000670442514 547092104 /nfs/dbraw/zinc/09/21/04/547092104.db2.gz FAZINHBENLEPIX-LBPRGKRZSA-N 1 2 301.390 0.791 50 0 DCAALO CN1CC[N@@H+](C)C[C@@H]1CNC(=O)c1cccc2c1CCC2=O ZINC000670442514 547092108 /nfs/dbraw/zinc/09/21/08/547092108.db2.gz FAZINHBENLEPIX-LBPRGKRZSA-N 1 2 301.390 0.791 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)c2ccccc2F)C[C@@H]1CCO ZINC000670448450 547094648 /nfs/dbraw/zinc/09/46/48/547094648.db2.gz SYYVKLZFMPMUAP-NSHDSACASA-N 1 2 302.371 0.513 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)c2ccccc2F)C[C@@H]1CCO ZINC000670448450 547094651 /nfs/dbraw/zinc/09/46/51/547094651.db2.gz SYYVKLZFMPMUAP-NSHDSACASA-N 1 2 302.371 0.513 50 0 DCAALO Cc1[nH+]ccn1CCC[N@@H+]1C[C@H](CC(=O)[O-])[C@H](c2cn[nH]n2)C1 ZINC000299772262 659640717 /nfs/dbraw/zinc/64/07/17/659640717.db2.gz ULHHVDDSXRMWJS-QWHCGFSZSA-N 1 2 318.381 0.890 50 0 DCAALO Cc1[nH+]ccn1CCC[N@H+]1C[C@H](CC(=O)[O-])[C@H](c2cn[nH]n2)C1 ZINC000299772262 659640720 /nfs/dbraw/zinc/64/07/20/659640720.db2.gz ULHHVDDSXRMWJS-QWHCGFSZSA-N 1 2 318.381 0.890 50 0 DCAALO CCNC(=O)CN(CC)c1cc(N2CCC[C@H](CO)C2)[nH+]cn1 ZINC000152997467 664786978 /nfs/dbraw/zinc/78/69/78/664786978.db2.gz MXWNJCTVXHLDGH-ZDUSSCGKSA-N 1 2 321.425 0.648 50 0 DCAALO CCNC(=O)CN(CC)c1cc(N2CCC[C@H](CO)C2)nc[nH+]1 ZINC000152997467 664786979 /nfs/dbraw/zinc/78/69/79/664786979.db2.gz MXWNJCTVXHLDGH-ZDUSSCGKSA-N 1 2 321.425 0.648 50 0 DCAALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCn1cc(Cl)cn1 ZINC001704348445 1179981525 /nfs/dbraw/zinc/98/15/25/1179981525.db2.gz VEOKTRYVOLQRFU-LBPRGKRZSA-N 1 2 324.772 0.123 50 0 DCAALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCn1cc(Cl)cn1 ZINC001704348445 1179981534 /nfs/dbraw/zinc/98/15/34/1179981534.db2.gz VEOKTRYVOLQRFU-LBPRGKRZSA-N 1 2 324.772 0.123 50 0 DCAALO COc1c(C(=O)N2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)c(C)nn1C ZINC000078895934 185124739 /nfs/dbraw/zinc/12/47/39/185124739.db2.gz TVQUWRQKKDQEEP-WCQYABFASA-N 1 2 322.409 0.530 50 0 DCAALO C[NH+](C)[C@H](CNC(=O)[C@@H]1CCC(=O)N1)c1c(F)cccc1F ZINC000079363154 185167104 /nfs/dbraw/zinc/16/71/04/185167104.db2.gz OTBPEGPDEOGYOF-NWDGAFQWSA-N 1 2 311.332 0.962 50 0 DCAALO CC[N@H+](CC(=O)N([C@@H](C)CS(C)(=O)=O)C1CC1)C1CC1 ZINC000089960950 185272103 /nfs/dbraw/zinc/27/21/03/185272103.db2.gz MHQLDZDLAQERCV-NSHDSACASA-N 1 2 302.440 0.895 50 0 DCAALO CC[N@@H+](CC(=O)N([C@@H](C)CS(C)(=O)=O)C1CC1)C1CC1 ZINC000089960950 185272104 /nfs/dbraw/zinc/27/21/04/185272104.db2.gz MHQLDZDLAQERCV-NSHDSACASA-N 1 2 302.440 0.895 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1 ZINC000069809288 190820579 /nfs/dbraw/zinc/82/05/79/190820579.db2.gz UNETVDKQPLZTRC-GJZGRUSLSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1 ZINC000069809288 190820581 /nfs/dbraw/zinc/82/05/81/190820581.db2.gz UNETVDKQPLZTRC-GJZGRUSLSA-N 1 2 306.341 0.852 50 0 DCAALO COC(=O)c1n[nH]cc1C[NH+]1CCC(N2CCCC2=O)CC1 ZINC000071760750 191025643 /nfs/dbraw/zinc/02/56/43/191025643.db2.gz BMGGBEOPYHQTQJ-UHFFFAOYSA-N 1 2 306.366 0.783 50 0 DCAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(N)=O)c(C)c1C ZINC000072133692 191045514 /nfs/dbraw/zinc/04/55/14/191045514.db2.gz VDCSOSUNJNKKBO-ZDUSSCGKSA-N 1 2 305.378 0.488 50 0 DCAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(N)=O)c(C)c1C ZINC000072133692 191045516 /nfs/dbraw/zinc/04/55/16/191045516.db2.gz VDCSOSUNJNKKBO-ZDUSSCGKSA-N 1 2 305.378 0.488 50 0 DCAALO OC[C@@H]1CCCN1c1cc(NCCN2CCOCC2)nc[nH+]1 ZINC000072275969 191096835 /nfs/dbraw/zinc/09/68/35/191096835.db2.gz RVDHQUAJQVMYKP-ZDUSSCGKSA-N 1 2 307.398 0.182 50 0 DCAALO CS(=O)(=O)C1(C(=O)N[C@H]2CCc3[nH+]ccn3C2)CCCC1 ZINC000072278833 191100577 /nfs/dbraw/zinc/10/05/77/191100577.db2.gz REKBWIWIKADZAJ-NSHDSACASA-N 1 2 311.407 0.672 50 0 DCAALO CC(C)[C@@H](C(=O)N[C@H]1CCc2[nH+]ccn2C1)N1CCCC1=O ZINC000072279410 191100196 /nfs/dbraw/zinc/10/01/96/191100196.db2.gz KOFBUVNECNZJSO-WFASDCNBSA-N 1 2 304.394 0.961 50 0 DCAALO CCn1c(Cn2nc(C(N)=O)ccc2=O)[nH+]c2cc(F)ccc21 ZINC000072296512 191112222 /nfs/dbraw/zinc/11/22/22/191112222.db2.gz GMQYTOQKNNLNGE-UHFFFAOYSA-N 1 2 315.308 0.899 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)Nc1ccc(N2CCC2=O)cc1 ZINC000225634364 186285829 /nfs/dbraw/zinc/28/58/29/186285829.db2.gz ZTXVKOOHPZKBQO-UHFFFAOYSA-N 1 2 318.377 0.877 50 0 DCAALO Cn1c(C[NH+]2CCCCC2)nnc1[C@@H]1CCCN(C(=O)CO)C1 ZINC000072480242 191181026 /nfs/dbraw/zinc/18/10/26/191181026.db2.gz RNYFYLYQLIJQAJ-CYBMUJFWSA-N 1 2 321.425 0.499 50 0 DCAALO O=C(c1cn2ccsc2n1)N1CC[NH+](CCOCCO)CC1 ZINC000091459988 193059539 /nfs/dbraw/zinc/05/95/39/193059539.db2.gz LZBXLTARXBDEBS-UHFFFAOYSA-N 1 2 324.406 0.163 50 0 DCAALO CC(C)Oc1cc(N2CC[C@]3(C2)CCCNC3=O)nc(N)[nH+]1 ZINC000091645508 193084897 /nfs/dbraw/zinc/08/48/97/193084897.db2.gz CXNCNWQAECOHTP-HNNXBMFYSA-N 1 2 305.382 0.953 50 0 DCAALO CC(C)Oc1cc(N2CC[C@]3(C2)CCCNC3=O)[nH+]c(N)n1 ZINC000091645508 193084899 /nfs/dbraw/zinc/08/48/99/193084899.db2.gz CXNCNWQAECOHTP-HNNXBMFYSA-N 1 2 305.382 0.953 50 0 DCAALO CS(=O)(=O)N1CCC[C@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000016248496 182038536 /nfs/dbraw/zinc/03/85/36/182038536.db2.gz POTIUCBMJIPWDJ-LBPRGKRZSA-N 1 2 314.411 0.061 50 0 DCAALO CCOC(=O)C1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1 ZINC000019901482 182162223 /nfs/dbraw/zinc/16/22/23/182162223.db2.gz PNTHFXOWJLZFBP-UHFFFAOYSA-N 1 2 311.334 0.613 50 0 DCAALO CNS(=O)(=O)c1ccc(C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000023238738 182353581 /nfs/dbraw/zinc/35/35/81/182353581.db2.gz XWNRKWXYMMFGFX-UHFFFAOYSA-N 1 2 322.390 0.611 50 0 DCAALO COCCNC(=O)CN1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000023304169 182356268 /nfs/dbraw/zinc/35/62/68/182356268.db2.gz FLZTVFSGDAFGLL-UHFFFAOYSA-N 1 2 309.385 0.706 50 0 DCAALO CN1N=C(C(=O)NCc2ccc(-n3cc[nH+]c3)nc2)CCC1=O ZINC000058264804 184095930 /nfs/dbraw/zinc/09/59/30/184095930.db2.gz MVOLPVGLIYUMES-UHFFFAOYSA-N 1 2 312.333 0.492 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)COc2ccc(F)cc2F)C1 ZINC000058295293 184101835 /nfs/dbraw/zinc/10/18/35/184101835.db2.gz DGCKIKZKDIGNCC-NSHDSACASA-N 1 2 300.305 0.790 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)COc2ccc(F)cc2F)C1 ZINC000058295293 184101836 /nfs/dbraw/zinc/10/18/36/184101836.db2.gz DGCKIKZKDIGNCC-NSHDSACASA-N 1 2 300.305 0.790 50 0 DCAALO CCN(CC)S(=O)(=O)NC[C@H](C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000058328853 184105844 /nfs/dbraw/zinc/10/58/44/184105844.db2.gz YDZVLMYBGIWPJM-RWMBFGLXSA-N 1 2 307.460 0.660 50 0 DCAALO CCN(CC)S(=O)(=O)NC[C@H](C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000058328853 184105845 /nfs/dbraw/zinc/10/58/45/184105845.db2.gz YDZVLMYBGIWPJM-RWMBFGLXSA-N 1 2 307.460 0.660 50 0 DCAALO Cc1nn(C)c2ncc(NC(=O)NCC[NH+]3CCOCC3)cc12 ZINC000061404153 184170133 /nfs/dbraw/zinc/17/01/33/184170133.db2.gz XLAZWCSTMLIXGA-UHFFFAOYSA-N 1 2 318.381 0.730 50 0 DCAALO CC(C)CN1C[C@H](C(=O)N[C@H]2CCc3[nH+]ccn3C2)CC1=O ZINC000065463251 184349580 /nfs/dbraw/zinc/34/95/80/184349580.db2.gz WNRFVCLZDNZXLQ-OLZOCXBDSA-N 1 2 304.394 0.819 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)Cn2ncc3ccccc32)C[N@@H+]1C ZINC000065492155 184354096 /nfs/dbraw/zinc/35/40/96/184354096.db2.gz GFPRFFJTUNGTNP-OCCSQVGLSA-N 1 2 316.361 0.398 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)Cn2ncc3ccccc32)C[N@H+]1C ZINC000065492155 184354098 /nfs/dbraw/zinc/35/40/98/184354098.db2.gz GFPRFFJTUNGTNP-OCCSQVGLSA-N 1 2 316.361 0.398 50 0 DCAALO CC(=O)N[C@H]1CCCN(C(=O)NCc2ccc[nH+]c2N(C)C)C1 ZINC000065554648 184366244 /nfs/dbraw/zinc/36/62/44/184366244.db2.gz FKULORPEZJONEK-AWEZNQCLSA-N 1 2 319.409 0.958 50 0 DCAALO CC(CO)(CO)NC(=O)/C=C/c1ccc(-n2cc[nH+]c2)cc1 ZINC000120686775 195217005 /nfs/dbraw/zinc/21/70/05/195217005.db2.gz HXGINBYHERRSAV-QPJJXVBHSA-N 1 2 301.346 0.745 50 0 DCAALO O=C([C@H]1CCS(=O)(=O)C1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000426707537 257243667 /nfs/dbraw/zinc/24/36/67/257243667.db2.gz WRRFWUMEHOXCGT-ZDUSSCGKSA-N 1 2 311.407 0.556 50 0 DCAALO Cc1[nH+]c2ccccn2c1CC(=O)N1CCN2C(=O)OC[C@@H]2C1 ZINC000426582917 257246180 /nfs/dbraw/zinc/24/61/80/257246180.db2.gz WIEVLDCSHSMFLQ-LBPRGKRZSA-N 1 2 314.345 0.848 50 0 DCAALO COc1ccc(OCC[NH+]2CCN(S(C)(=O)=O)CC2)cc1 ZINC000016437809 257268594 /nfs/dbraw/zinc/26/85/94/257268594.db2.gz IHRROHGRPBRJSS-UHFFFAOYSA-N 1 2 314.407 0.651 50 0 DCAALO COC(=O)C[N@@H+]1CCC[C@@H](CNC(=O)c2nc(C)oc2C)C1 ZINC000408521233 533506006 /nfs/dbraw/zinc/50/60/06/533506006.db2.gz MSTDHVFMDQBFPL-LBPRGKRZSA-N 1 2 309.366 0.906 50 0 DCAALO COC(=O)C[N@H+]1CCC[C@@H](CNC(=O)c2nc(C)oc2C)C1 ZINC000408521233 533506007 /nfs/dbraw/zinc/50/60/07/533506007.db2.gz MSTDHVFMDQBFPL-LBPRGKRZSA-N 1 2 309.366 0.906 50 0 DCAALO Cn1c2ncn(Cc3[nH+]ccn3C(F)F)c2c(=O)n(C)c1=O ZINC000009115007 395685172 /nfs/dbraw/zinc/68/51/72/395685172.db2.gz MYVMQZQRXHPUKU-UHFFFAOYSA-N 1 2 310.264 0.074 50 0 DCAALO O=C(Cn1cc[nH+]c1)N[C@H]1CC(=O)N(C2Cc3ccccc3C2)C1 ZINC000012305397 395687478 /nfs/dbraw/zinc/68/74/78/395687478.db2.gz YESWRNPQBRLJNP-HNNXBMFYSA-N 1 2 324.384 0.768 50 0 DCAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000012998488 395688346 /nfs/dbraw/zinc/68/83/46/395688346.db2.gz KDVPCOZIRXIGDG-UHFFFAOYSA-N 1 2 314.407 0.384 50 0 DCAALO CN1C(=O)[C@@H]2C[N@@H+](CCc3ccccc3)CN[C@H]2N(C)C1=O ZINC000019324470 395691085 /nfs/dbraw/zinc/69/10/85/395691085.db2.gz ZBNKICCIUZBYMP-KGLIPLIRSA-N 1 2 302.378 0.558 50 0 DCAALO CN1C(=O)[C@@H]2C[N@H+](CCc3ccccc3)CN[C@H]2N(C)C1=O ZINC000019324470 395691086 /nfs/dbraw/zinc/69/10/86/395691086.db2.gz ZBNKICCIUZBYMP-KGLIPLIRSA-N 1 2 302.378 0.558 50 0 DCAALO O=C1CN(C(=S)NCC[NH+]2CCOCC2)c2ccccc2N1 ZINC000021743299 395691552 /nfs/dbraw/zinc/69/15/52/395691552.db2.gz XNQWFEAKGYBPBV-UHFFFAOYSA-N 1 2 320.418 0.652 50 0 DCAALO COc1ccc(NC(=O)NC[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000032796844 395713698 /nfs/dbraw/zinc/71/36/98/395713698.db2.gz SRSBUJSIYBYKMB-CYBMUJFWSA-N 1 2 309.366 0.510 50 0 DCAALO C[C@H]1CCCC[C@@]12NC(=O)N(C[NH+]1CCC(C(N)=O)CC1)C2=O ZINC000033029250 395716029 /nfs/dbraw/zinc/71/60/29/395716029.db2.gz NTFROZIUAQQUAJ-MEDUHNTESA-N 1 2 322.409 0.642 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)NC(=O)NC1CC1 ZINC000035278856 395720366 /nfs/dbraw/zinc/72/03/66/395720366.db2.gz CDLYFSOTSTVIQM-UHFFFAOYSA-N 1 2 302.378 0.797 50 0 DCAALO CCN(C[C@H]1C[N@H+](CCn2cncn2)CCO1)c1cccnn1 ZINC000084774635 395699497 /nfs/dbraw/zinc/69/94/97/395699497.db2.gz RONWTKCEMYFJRW-CQSZACIVSA-N 1 2 317.397 0.295 50 0 DCAALO CCN(C[C@H]1C[N@@H+](CCn2cncn2)CCO1)c1cccnn1 ZINC000084774635 395699500 /nfs/dbraw/zinc/69/95/00/395699500.db2.gz RONWTKCEMYFJRW-CQSZACIVSA-N 1 2 317.397 0.295 50 0 DCAALO CS(=O)(=O)c1ccc([C@H](O)CN2CCn3cc[nH+]c3C2)cc1 ZINC000097201580 395756009 /nfs/dbraw/zinc/75/60/09/395756009.db2.gz OCKKPENVVORTFA-CQSZACIVSA-N 1 2 321.402 0.836 50 0 DCAALO O=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000097463614 395758136 /nfs/dbraw/zinc/75/81/36/395758136.db2.gz WXZRIBWAXQJKBP-LBPRGKRZSA-N 1 2 303.343 0.913 50 0 DCAALO COc1cc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)cc(OC)c1OC ZINC000097815244 395760704 /nfs/dbraw/zinc/76/07/04/395760704.db2.gz NEBWVVFXNMWJAR-CYBMUJFWSA-N 1 2 310.350 0.399 50 0 DCAALO COc1cc(C[N@H+]2CCO[C@@H](C(N)=O)C2)cc(OC)c1OC ZINC000097815244 395760707 /nfs/dbraw/zinc/76/07/07/395760707.db2.gz NEBWVVFXNMWJAR-CYBMUJFWSA-N 1 2 310.350 0.399 50 0 DCAALO C[C@H]1COCCN1C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000045845315 395767241 /nfs/dbraw/zinc/76/72/41/395767241.db2.gz ABZQZJQNNCURJN-ZDUSSCGKSA-N 1 2 320.393 0.849 50 0 DCAALO C[C@H](C(=O)N1CC[NH+](Cc2cccnc2)CC1)n1cncn1 ZINC000045888867 395768140 /nfs/dbraw/zinc/76/81/40/395768140.db2.gz FOMRVXCWRIWZGJ-CYBMUJFWSA-N 1 2 300.366 0.579 50 0 DCAALO CN1C[C@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)CC1=O ZINC000046176225 395771981 /nfs/dbraw/zinc/77/19/81/395771981.db2.gz GSVBBPGGYWZJLQ-CYBMUJFWSA-N 1 2 302.378 0.204 50 0 DCAALO O=C(Cc1c[nH]c[nH+]1)N[C@@H]1CCOC[C@H]1Oc1ccccn1 ZINC000222255164 395852030 /nfs/dbraw/zinc/85/20/30/395852030.db2.gz CSGSBJOXAGDUHB-CHWSQXEVSA-N 1 2 302.334 0.700 50 0 DCAALO O=C(Cc1c[nH+]c[nH]1)N[C@@H]1CCOC[C@H]1Oc1ccccn1 ZINC000222255164 395852033 /nfs/dbraw/zinc/85/20/33/395852033.db2.gz CSGSBJOXAGDUHB-CHWSQXEVSA-N 1 2 302.334 0.700 50 0 DCAALO Cn1cc(C(=O)NC[C@H](c2ccoc2)[NH+]2CCSCC2)nn1 ZINC000245174486 395926761 /nfs/dbraw/zinc/92/67/61/395926761.db2.gz YORMZWLEULIWQE-CYBMUJFWSA-N 1 2 321.406 0.928 50 0 DCAALO C[C@@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCN(CCO)CC1 ZINC000052876741 395872818 /nfs/dbraw/zinc/87/28/18/395872818.db2.gz VOHCSGSKYPRKID-HNNXBMFYSA-N 1 2 317.433 0.570 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)c(F)c1 ZINC000229499237 395874636 /nfs/dbraw/zinc/87/46/36/395874636.db2.gz HIGJVYURWLLGRM-DOMZBBRYSA-N 1 2 324.331 0.991 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)c(F)c1 ZINC000229499237 395874637 /nfs/dbraw/zinc/87/46/37/395874637.db2.gz HIGJVYURWLLGRM-DOMZBBRYSA-N 1 2 324.331 0.991 50 0 DCAALO Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000229885194 395876622 /nfs/dbraw/zinc/87/66/22/395876622.db2.gz VNKFGBHXSURZPN-XZJROXQQSA-N 1 2 320.437 0.757 50 0 DCAALO Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000229885194 395876624 /nfs/dbraw/zinc/87/66/24/395876624.db2.gz VNKFGBHXSURZPN-XZJROXQQSA-N 1 2 320.437 0.757 50 0 DCAALO Cc1ccc([C@H](C(=O)N2CCS(=O)(=O)CC2)[NH+](C)C)cc1 ZINC000065384078 395992854 /nfs/dbraw/zinc/99/28/54/395992854.db2.gz WBMHQLUGMVBXLF-CQSZACIVSA-N 1 2 310.419 0.855 50 0 DCAALO Cn1nc2n(c1=O)C[C@H](C(=O)Nc1c[nH+]c3n1CCCC3)CC2 ZINC000067854776 396036285 /nfs/dbraw/zinc/03/62/85/396036285.db2.gz PTHUXWCORRKRRP-SNVBAGLBSA-N 1 2 316.365 0.316 50 0 DCAALO CCc1cnc(CN(C(C)=O)[C@H]2CC[N@@H+]([C@H]3CCOC3=O)C2)o1 ZINC000257365949 396046567 /nfs/dbraw/zinc/04/65/67/396046567.db2.gz CXWGGNKRUDIKNM-JSGCOSHPSA-N 1 2 321.377 0.975 50 0 DCAALO CCc1cnc(CN(C(C)=O)[C@H]2CC[N@H+]([C@H]3CCOC3=O)C2)o1 ZINC000257365949 396046570 /nfs/dbraw/zinc/04/65/70/396046570.db2.gz CXWGGNKRUDIKNM-JSGCOSHPSA-N 1 2 321.377 0.975 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNc1nc[nH+]c(N)c1Cl ZINC000277893244 396092851 /nfs/dbraw/zinc/09/28/51/396092851.db2.gz TUVWVWXHSHMOOJ-HTQZYQBOSA-N 1 2 319.818 0.842 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNc1[nH+]cnc(N)c1Cl ZINC000277893244 396092855 /nfs/dbraw/zinc/09/28/55/396092855.db2.gz TUVWVWXHSHMOOJ-HTQZYQBOSA-N 1 2 319.818 0.842 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[C@@H]1CNc1nc[nH+]c(N)c1Cl ZINC000277893255 396092990 /nfs/dbraw/zinc/09/29/90/396092990.db2.gz TUVWVWXHSHMOOJ-SFYZADRCSA-N 1 2 319.818 0.842 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[C@@H]1CNc1[nH+]cnc(N)c1Cl ZINC000277893255 396092993 /nfs/dbraw/zinc/09/29/93/396092993.db2.gz TUVWVWXHSHMOOJ-SFYZADRCSA-N 1 2 319.818 0.842 50 0 DCAALO O=C1CCCN1CC[NH+]1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000069899728 396094257 /nfs/dbraw/zinc/09/42/57/396094257.db2.gz HURINRUXPIJWFQ-KRWDZBQOSA-N 1 2 317.433 0.960 50 0 DCAALO Cc1cc(C(=O)N2CC[NH+](C)CC2)nc(N2CCOCC2)n1 ZINC000071195514 396111050 /nfs/dbraw/zinc/11/10/50/396111050.db2.gz WLOFFKJMAGSCKQ-UHFFFAOYSA-N 1 2 305.382 0.009 50 0 DCAALO O=C([C@@H]1C[NH2+]CC(=O)N1)N1CC=C(c2ccc(F)cc2)CC1 ZINC000071774663 396114184 /nfs/dbraw/zinc/11/41/84/396114184.db2.gz CCZYZLUEDDBXJJ-AWEZNQCLSA-N 1 2 303.337 0.529 50 0 DCAALO C[C@H](C[NH+]1CCN(C)CC1)NC(=O)Nn1cnc2ccccc21 ZINC000071882587 396123770 /nfs/dbraw/zinc/12/37/70/396123770.db2.gz GUDSQVQVRYVEJD-CYBMUJFWSA-N 1 2 316.409 0.925 50 0 DCAALO CCCc1nc(C[N@@H+]2CCC[C@@H]([C@@]3(C)NC(=O)NC3=O)C2)no1 ZINC000072300773 396130526 /nfs/dbraw/zinc/13/05/26/396130526.db2.gz MNNRTRZWZZYFDQ-MEBBXXQBSA-N 1 2 321.381 0.832 50 0 DCAALO CCCc1nc(C[N@H+]2CCC[C@@H]([C@@]3(C)NC(=O)NC3=O)C2)no1 ZINC000072300773 396130529 /nfs/dbraw/zinc/13/05/29/396130529.db2.gz MNNRTRZWZZYFDQ-MEBBXXQBSA-N 1 2 321.381 0.832 50 0 DCAALO NC(=O)[C@@H](c1ccc(F)cc1)[NH+]1CCC(N2CCNC2=O)CC1 ZINC000069349916 396075725 /nfs/dbraw/zinc/07/57/25/396075725.db2.gz HCTBPNDHQACWBZ-CQSZACIVSA-N 1 2 320.368 0.842 50 0 DCAALO CC[C@@H](C(N)=O)[NH+]1CCN(CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000069349709 396076089 /nfs/dbraw/zinc/07/60/89/396076089.db2.gz PCQVQHSQEYCIGO-KBPBESRZSA-N 1 2 310.442 0.269 50 0 DCAALO CC[C@@H](C(N)=O)N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000069349709 396076090 /nfs/dbraw/zinc/07/60/90/396076090.db2.gz PCQVQHSQEYCIGO-KBPBESRZSA-N 1 2 310.442 0.269 50 0 DCAALO C[C@@H](C(=O)N1CCCC1)[N@@H+]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000069442732 396078581 /nfs/dbraw/zinc/07/85/81/396078581.db2.gz HDQCIPSKGDISKP-RYUDHWBXSA-N 1 2 303.428 0.011 50 0 DCAALO C[C@@H](C(=O)N1CCCC1)[N@H+]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000069442732 396078585 /nfs/dbraw/zinc/07/85/85/396078585.db2.gz HDQCIPSKGDISKP-RYUDHWBXSA-N 1 2 303.428 0.011 50 0 DCAALO Cc1csc(N2CC[NH+](CCN3C(=O)CNC3=O)CC2)n1 ZINC000069534301 396082060 /nfs/dbraw/zinc/08/20/60/396082060.db2.gz HLHCLFRFHYIHBR-UHFFFAOYSA-N 1 2 309.395 0.125 50 0 DCAALO Cc1nnc([C@H]2C[N@H+](C[C@H](O)COCc3ccco3)CCO2)[nH]1 ZINC000076050361 396193654 /nfs/dbraw/zinc/19/36/54/396193654.db2.gz LAUULORXDFXSFE-GXTWGEPZSA-N 1 2 322.365 0.657 50 0 DCAALO Cc1nnc([C@H]2C[N@@H+](C[C@H](O)COCc3ccco3)CCO2)[nH]1 ZINC000076050361 396193657 /nfs/dbraw/zinc/19/36/57/396193657.db2.gz LAUULORXDFXSFE-GXTWGEPZSA-N 1 2 322.365 0.657 50 0 DCAALO CNC(=O)c1ccc(C(=O)N[C@@H](C)[C@@H](C)[NH+]2CCOCC2)cn1 ZINC000264244651 396265432 /nfs/dbraw/zinc/26/54/32/396265432.db2.gz KDUKZJYLHLBEHL-NWDGAFQWSA-N 1 2 320.393 0.280 50 0 DCAALO COc1ccc2nnc(CCC(=O)NCCc3c[nH+]c[nH]3)n2n1 ZINC000079501820 396266029 /nfs/dbraw/zinc/26/60/29/396266029.db2.gz NCJARMDVJNJEPW-UHFFFAOYSA-N 1 2 315.337 0.148 50 0 DCAALO COc1ccc2nnc(CCC(=O)NCCc3c[nH]c[nH+]3)n2n1 ZINC000079501820 396266033 /nfs/dbraw/zinc/26/60/33/396266033.db2.gz NCJARMDVJNJEPW-UHFFFAOYSA-N 1 2 315.337 0.148 50 0 DCAALO Cn1c(C[NH+]2CCCC2)nnc1C1CC[NH+](CC(=O)[O-])CC1 ZINC000077407887 396221392 /nfs/dbraw/zinc/22/13/92/396221392.db2.gz XLGXNLAKRCIZJV-UHFFFAOYSA-N 1 2 307.398 0.675 50 0 DCAALO Cc1cccc(C[NH+]2CCN(C(=O)C[N@H+](C)CC(=O)[O-])CC2)c1 ZINC000193121430 396444181 /nfs/dbraw/zinc/44/41/81/396444181.db2.gz UURXBHYBVUSSPG-UHFFFAOYSA-N 1 2 319.405 0.656 50 0 DCAALO Cc1cccc(C[NH+]2CCN(C(=O)C[N@@H+](C)CC(=O)[O-])CC2)c1 ZINC000193121430 396444186 /nfs/dbraw/zinc/44/41/86/396444186.db2.gz UURXBHYBVUSSPG-UHFFFAOYSA-N 1 2 319.405 0.656 50 0 DCAALO CCn1cc(NC(=O)C(=O)N2CCC[C@H]2Cn2cc[nH+]c2)cn1 ZINC000190759981 396411126 /nfs/dbraw/zinc/41/11/26/396411126.db2.gz BJZBIUHZXCECMO-ZDUSSCGKSA-N 1 2 316.365 0.729 50 0 DCAALO O=C(Nc1cc(F)cc(F)c1)N[C@@H](CO)C[NH+]1CCOCC1 ZINC000630093828 396939690 /nfs/dbraw/zinc/93/96/90/396939690.db2.gz RIBQICLMZLBSML-CYBMUJFWSA-N 1 2 315.320 0.779 50 0 DCAALO O=C(/C=C\C=C(Cl)Cl)NC[C@H](O)C[NH+]1CCOCC1 ZINC000606445858 397681548 /nfs/dbraw/zinc/68/15/48/397681548.db2.gz CNPNRARIXDEXQU-OODOAVRDSA-N 1 2 309.193 0.671 50 0 DCAALO O=C(NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)c1ccccn1 ZINC000044911482 415232934 /nfs/dbraw/zinc/23/29/34/415232934.db2.gz WFXUIMCVQWSSBG-DZGCQCFKSA-N 1 2 305.378 0.549 50 0 DCAALO O=C(C[NH+]1CCN([C@H]2CCOC2=O)CC1)NCc1ccccc1 ZINC000044894501 415228288 /nfs/dbraw/zinc/22/82/88/415228288.db2.gz VNBWWRCGLXUBMV-HNNXBMFYSA-N 1 2 317.389 0.236 50 0 DCAALO Cc1ccc(S(=O)(=O)NC2CC[NH+](CC(N)=O)CC2)cc1 ZINC000048250613 415287987 /nfs/dbraw/zinc/28/79/87/415287987.db2.gz RJXRMMCFZGKFFH-UHFFFAOYSA-N 1 2 311.407 0.223 50 0 DCAALO CC(=O)N1CCN(C(=O)C[N@@H+](C)Cc2cnc(C)s2)CC1 ZINC000052101120 415318986 /nfs/dbraw/zinc/31/89/86/415318986.db2.gz ZFMPAYZPIQKHBB-UHFFFAOYSA-N 1 2 310.423 0.574 50 0 DCAALO CC(=O)N1CCN(C(=O)C[N@H+](C)Cc2cnc(C)s2)CC1 ZINC000052101120 415318994 /nfs/dbraw/zinc/31/89/94/415318994.db2.gz ZFMPAYZPIQKHBB-UHFFFAOYSA-N 1 2 310.423 0.574 50 0 DCAALO COC[C@@H]1C[C@@H](OC)C[N@@H+]1Cc1nnnn1-c1ccccc1 ZINC000344366219 415896880 /nfs/dbraw/zinc/89/68/80/415896880.db2.gz LMFGFGMCLIWOSC-UONOGXRCSA-N 1 2 303.366 0.898 50 0 DCAALO COC[C@@H]1C[C@@H](OC)C[N@H+]1Cc1nnnn1-c1ccccc1 ZINC000344366219 415896885 /nfs/dbraw/zinc/89/68/85/415896885.db2.gz LMFGFGMCLIWOSC-UONOGXRCSA-N 1 2 303.366 0.898 50 0 DCAALO COc1cccc(C)c1NC(=O)NCCC[N@@H+]1CCNC(=O)C1 ZINC000299756125 416064858 /nfs/dbraw/zinc/06/48/58/416064858.db2.gz CHYIPHLLANEGBY-UHFFFAOYSA-N 1 2 320.393 0.947 50 0 DCAALO COc1cccc(C)c1NC(=O)NCCC[N@H+]1CCNC(=O)C1 ZINC000299756125 416064860 /nfs/dbraw/zinc/06/48/60/416064860.db2.gz CHYIPHLLANEGBY-UHFFFAOYSA-N 1 2 320.393 0.947 50 0 DCAALO CN1CCN(CC(=O)NCCc2cn3ccccc3[nH+]2)C1=O ZINC000299766315 416066190 /nfs/dbraw/zinc/06/61/90/416066190.db2.gz CGTYLLCAPBYDDD-UHFFFAOYSA-N 1 2 301.350 0.360 50 0 DCAALO Cc1cc2[nH+]c(CNC(=O)C[C@H]3NC(=O)NC3=O)cn2c(C)c1 ZINC000216360538 416327509 /nfs/dbraw/zinc/32/75/09/416327509.db2.gz JWDYALTVMXDFCJ-LLVKDONJSA-N 1 2 315.333 0.165 50 0 DCAALO Cc1nc(NCCc2noc(CO)n2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244763918 416330809 /nfs/dbraw/zinc/33/08/09/416330809.db2.gz OXXSRRSVLFGRSS-AOOOYVTPSA-N 1 2 305.338 0.553 50 0 DCAALO O=C(NC[C@@H](O)C[NH+]1CCOCC1)C1(Nc2ccccc2)CC1 ZINC000585130953 416519422 /nfs/dbraw/zinc/51/94/22/416519422.db2.gz GYJLRNLISSZJRZ-OAHLLOKOSA-N 1 2 319.405 0.440 50 0 DCAALO COCc1nc(NCCn2cc[nH+]c2)cc([C@@H]2CCOC2)n1 ZINC000426420311 416768424 /nfs/dbraw/zinc/76/84/24/416768424.db2.gz YPEMHIIYKBLQAD-GFCCVEGCSA-N 1 2 303.366 1.436 50 0 DCAALO CC(C)=CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ncc[nH]1 ZINC000072148683 277324927 /nfs/dbraw/zinc/32/49/27/277324927.db2.gz GJVFOUWHKUCPEU-CYBMUJFWSA-N 1 2 319.409 0.525 50 0 DCAALO CC(C)=CC[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ncc[nH]1 ZINC000072148683 277324928 /nfs/dbraw/zinc/32/49/28/277324928.db2.gz GJVFOUWHKUCPEU-CYBMUJFWSA-N 1 2 319.409 0.525 50 0 DCAALO COC[C@@H](C)S(=O)(=O)NC[C@@H](C(C)C)[NH+]1CCOCC1 ZINC000069699305 292790378 /nfs/dbraw/zinc/79/03/78/292790378.db2.gz BBQOAYKTLMUJTJ-OLZOCXBDSA-N 1 2 308.444 0.298 50 0 DCAALO C[C@H](C(=O)NCc1ccccc1Cn1cc[nH+]c1)S(C)(=O)=O ZINC000044951778 298166022 /nfs/dbraw/zinc/16/60/22/298166022.db2.gz FDIUZFYIQKBENL-GFCCVEGCSA-N 1 2 321.402 0.981 50 0 DCAALO Cc1nn(C)c2nc[nH+]c(N3CCc4c(c(CO)nn4C)C3)c12 ZINC000072431393 302792487 /nfs/dbraw/zinc/79/24/87/302792487.db2.gz PJESTSWKTDSXGD-UHFFFAOYSA-N 1 2 313.365 0.460 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)c2ccccc2-n2cnnc2)C1 ZINC000534590846 334294305 /nfs/dbraw/zinc/29/43/05/334294305.db2.gz LPZZDBCETGDAAC-LBPRGKRZSA-N 1 2 301.350 0.328 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)c2ccccc2-n2cnnc2)C1 ZINC000534590846 334294307 /nfs/dbraw/zinc/29/43/07/334294307.db2.gz LPZZDBCETGDAAC-LBPRGKRZSA-N 1 2 301.350 0.328 50 0 DCAALO Cn1cc[nH+]c1[C@H](NC(=O)NC1(C(N)=O)CCCC1)C1CC1 ZINC000534652050 334312255 /nfs/dbraw/zinc/31/22/55/334312255.db2.gz RSYFHWBLXRFINJ-LLVKDONJSA-N 1 2 305.382 0.969 50 0 DCAALO Cc1cccc(CC(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)c1 ZINC000083002100 545695649 /nfs/dbraw/zinc/69/56/49/545695649.db2.gz LLDGMYQHWJRPTL-INIZCTEOSA-N 1 2 306.406 0.689 50 0 DCAALO CCc1nc(S(=O)(=O)N(C)CCC[NH+]2CCOCC2)c[nH]1 ZINC000670469159 547100565 /nfs/dbraw/zinc/10/05/65/547100565.db2.gz SZNKTUZGMYNFBV-UHFFFAOYSA-N 1 2 316.427 0.315 50 0 DCAALO O=C1[C@H]2CCCN2C(=O)[C@H]2C[N@H+](Cc3cccs3)CCN12 ZINC000014535850 685048050 /nfs/dbraw/zinc/04/80/50/685048050.db2.gz PXFRZCHPSXLDPN-CHWSQXEVSA-N 1 2 305.403 0.766 50 0 DCAALO O=C1[C@H]2CCCN2C(=O)[C@H]2C[N@@H+](Cc3cccs3)CCN12 ZINC000014535850 685048057 /nfs/dbraw/zinc/04/80/57/685048057.db2.gz PXFRZCHPSXLDPN-CHWSQXEVSA-N 1 2 305.403 0.766 50 0 DCAALO COc1ccc(C(=O)[O-])cc1C[N@@H+]1C[C@@H]2C[NH2+]C[C@]2(CO)C1 ZINC001772710907 1157847660 /nfs/dbraw/zinc/84/76/60/1157847660.db2.gz UMKOOUMUMHWSBQ-XJKSGUPXSA-N 1 2 306.362 0.407 50 0 DCAALO COc1ccc(C(=O)[O-])cc1C[N@H+]1C[C@@H]2C[NH2+]C[C@]2(CO)C1 ZINC001772710907 1157847665 /nfs/dbraw/zinc/84/76/65/1157847665.db2.gz UMKOOUMUMHWSBQ-XJKSGUPXSA-N 1 2 306.362 0.407 50 0 DCAALO CN1C(=O)[C@H]2COC[C@@H]1C[N@@H+](Cc1cc(C(C)(C)C)n[nH]1)C2 ZINC001704315814 1179970843 /nfs/dbraw/zinc/97/08/43/1179970843.db2.gz OMWKPUWPVSBWJZ-YPMHNXCESA-N 1 2 306.410 0.996 50 0 DCAALO CN1C(=O)[C@H]2COC[C@@H]1C[N@H+](Cc1cc(C(C)(C)C)n[nH]1)C2 ZINC001704315814 1179970847 /nfs/dbraw/zinc/97/08/47/1179970847.db2.gz OMWKPUWPVSBWJZ-YPMHNXCESA-N 1 2 306.410 0.996 50 0 DCAALO OCCNc1cc(N[C@@H]2COC[C@H]2Cc2ccncc2)nc[nH+]1 ZINC001704339333 1179979409 /nfs/dbraw/zinc/97/94/09/1179979409.db2.gz IVJJEWNJBUBELA-ZIAGYGMSSA-N 1 2 315.377 0.945 50 0 DCAALO OCCNc1cc(N[C@@H]2COC[C@H]2Cc2ccncc2)[nH+]cn1 ZINC001704339333 1179979412 /nfs/dbraw/zinc/97/94/12/1179979412.db2.gz IVJJEWNJBUBELA-ZIAGYGMSSA-N 1 2 315.377 0.945 50 0 DCAALO Cc1nnc([C@H]2CCN(C(=O)CCO)CC[N@H+]2CC(C)C)[nH]1 ZINC000675013910 748026334 /nfs/dbraw/zinc/02/63/34/748026334.db2.gz RUNJQVZZZSLETJ-CYBMUJFWSA-N 1 2 309.414 0.727 50 0 DCAALO Cc1nnc([C@H]2CCN(C(=O)CCO)CC[N@@H+]2CC(C)C)[nH]1 ZINC000675013910 748026339 /nfs/dbraw/zinc/02/63/39/748026339.db2.gz RUNJQVZZZSLETJ-CYBMUJFWSA-N 1 2 309.414 0.727 50 0 DCAALO CCCn1cnnc1C[NH2+][C@H](C)CNS(=O)(=O)CCC ZINC000823031351 758218214 /nfs/dbraw/zinc/21/82/14/758218214.db2.gz WIWUFZLNVJHFKS-LLVKDONJSA-N 1 2 303.432 0.496 50 0 DCAALO CCCn1cnnc1C[NH2+][C@@H](C)CNS(=O)(=O)CCC ZINC000823031352 758219319 /nfs/dbraw/zinc/21/93/19/758219319.db2.gz WIWUFZLNVJHFKS-NSHDSACASA-N 1 2 303.432 0.496 50 0 DCAALO Cc1nnc(C[NH+]2CCC(CNC(=O)c3cnccn3)CC2)[nH]1 ZINC000952862656 768922277 /nfs/dbraw/zinc/92/22/77/768922277.db2.gz PHFPUPOXTNIRDU-UHFFFAOYSA-N 1 2 315.381 0.545 50 0 DCAALO O=C(NCCn1cc[nH+]c1)C(=O)Nc1cccc2nonc21 ZINC000328596622 231235789 /nfs/dbraw/zinc/23/57/89/231235789.db2.gz JDIWTVOZEIDQRQ-UHFFFAOYSA-N 1 2 300.278 0.174 50 0 DCAALO CC(=O)N[C@H]1CCCN(C(=O)NCc2cc[nH+]c(N(C)C)c2)C1 ZINC000089954659 185271356 /nfs/dbraw/zinc/27/13/56/185271356.db2.gz GYRJFXQRKXDVCO-AWEZNQCLSA-N 1 2 319.409 0.958 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NS(=O)(=O)c1c(C)nn(C)c1C)C2 ZINC000090168743 185284730 /nfs/dbraw/zinc/28/47/30/185284730.db2.gz DUICLIVZXBLDJI-GFCCVEGCSA-N 1 2 323.422 0.835 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000071829405 191031217 /nfs/dbraw/zinc/03/12/17/191031217.db2.gz HBBYHCPBRSPWED-UHFFFAOYSA-N 1 2 309.797 0.902 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000071829405 191031219 /nfs/dbraw/zinc/03/12/19/191031219.db2.gz HBBYHCPBRSPWED-UHFFFAOYSA-N 1 2 309.797 0.902 50 0 DCAALO CN1C[C@@]2(CC[N@H+](CC(=O)NCc3ccccc3)C2)OC1=O ZINC000072143942 191051513 /nfs/dbraw/zinc/05/15/13/191051513.db2.gz KMKJNSCUUJJRRE-MRXNPFEDSA-N 1 2 303.362 0.829 50 0 DCAALO CN1C[C@@]2(CC[N@@H+](CC(=O)NCc3ccccc3)C2)OC1=O ZINC000072143942 191051516 /nfs/dbraw/zinc/05/15/16/191051516.db2.gz KMKJNSCUUJJRRE-MRXNPFEDSA-N 1 2 303.362 0.829 50 0 DCAALO CC(C)(C)C(=O)NCCNc1cc(N2CCOCC2)nc[nH+]1 ZINC000072442067 191167914 /nfs/dbraw/zinc/16/79/14/191167914.db2.gz VDUMONQDKRJMCY-UHFFFAOYSA-N 1 2 307.398 0.887 50 0 DCAALO CC(C)(C)C(=O)NCCNc1cc(N2CCOCC2)[nH+]cn1 ZINC000072442067 191167916 /nfs/dbraw/zinc/16/79/16/191167916.db2.gz VDUMONQDKRJMCY-UHFFFAOYSA-N 1 2 307.398 0.887 50 0 DCAALO O=C([O-])CC[C@@H]1CN(Cc2[nH]cc[nH+]2)CC[C@@H]1[NH+]1CCOCC1 ZINC000091694464 304060744 /nfs/dbraw/zinc/06/07/44/304060744.db2.gz RAWBPWANDLEDTE-KGLIPLIRSA-N 1 2 322.409 0.797 50 0 DCAALO COCCn1ccc(C(=O)N[C@H]2CCN(c3cccc[nH+]3)C2)n1 ZINC000188069866 200189426 /nfs/dbraw/zinc/18/94/26/200189426.db2.gz ZJWVAKURCPXHQB-ZDUSSCGKSA-N 1 2 315.377 0.933 50 0 DCAALO CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1C[N@@H+](Cc1nccs1)C2 ZINC000092038159 193145194 /nfs/dbraw/zinc/14/51/94/193145194.db2.gz QOFNCJCYULAGOD-NWDGAFQWSA-N 1 2 322.434 0.654 50 0 DCAALO CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1C[N@H+](Cc1nccs1)C2 ZINC000092038159 193145195 /nfs/dbraw/zinc/14/51/95/193145195.db2.gz QOFNCJCYULAGOD-NWDGAFQWSA-N 1 2 322.434 0.654 50 0 DCAALO CCc1nn2c(nc(CN3CCn4cc[nH+]c4C3)cc2=O)s1 ZINC000097201401 193687372 /nfs/dbraw/zinc/68/73/72/193687372.db2.gz FTZLKGRQYJNHIJ-UHFFFAOYSA-N 1 2 316.390 0.926 50 0 DCAALO Cc1ccccc1C(=O)NC(=S)NCC[NH+]1CCOCC1 ZINC000019884182 182160712 /nfs/dbraw/zinc/16/07/12/182160712.db2.gz SSGWXJMFZLUGSD-UHFFFAOYSA-N 1 2 307.419 0.932 50 0 DCAALO COc1ccccc1OC[C@H](O)C[NH+]1CCN(CCO)CC1 ZINC000020819608 182248001 /nfs/dbraw/zinc/24/80/01/182248001.db2.gz IJWOTKAOBJCXNC-CQSZACIVSA-N 1 2 310.394 0.045 50 0 DCAALO CCNc1nc(NCC[NH+]2CCOCC2)nc2c1cnn2C ZINC000021929881 182298793 /nfs/dbraw/zinc/29/87/93/182298793.db2.gz LKLTYUGRIKPIBP-UHFFFAOYSA-N 1 2 305.386 0.539 50 0 DCAALO O=C(C[N@@H+]1CCc2sccc2C1)N[C@@H]1CCCCNC1=O ZINC000040528227 183093592 /nfs/dbraw/zinc/09/35/92/183093592.db2.gz VKMSNNZQMFZUAT-GFCCVEGCSA-N 1 2 307.419 0.891 50 0 DCAALO O=C(C[N@H+]1CCc2sccc2C1)N[C@@H]1CCCCNC1=O ZINC000040528227 183093595 /nfs/dbraw/zinc/09/35/95/183093595.db2.gz VKMSNNZQMFZUAT-GFCCVEGCSA-N 1 2 307.419 0.891 50 0 DCAALO CC(C)CC[NH+]1CCN(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 ZINC000042871922 183315895 /nfs/dbraw/zinc/31/58/95/183315895.db2.gz KMDSFPXJXSNEMZ-ZDUSSCGKSA-N 1 2 317.455 0.547 50 0 DCAALO CC(C)(CNC(=O)c1ccc(C(N)=O)cn1)[NH+]1CCOCC1 ZINC000058051786 184071786 /nfs/dbraw/zinc/07/17/86/184071786.db2.gz VSFHJSYBMBWKFS-UHFFFAOYSA-N 1 2 306.366 0.021 50 0 DCAALO C[C@@H](O)[C@H]([NH2+]CC(=O)Nc1ccc(Cl)cc1F)C(N)=O ZINC000065386850 184334190 /nfs/dbraw/zinc/33/41/90/184334190.db2.gz LLNKTUZQFISKBF-KBUNVGBDSA-N 1 2 303.721 0.242 50 0 DCAALO COCC(=O)N1CC[NH+](Cc2ccc(=O)n(CC3CC3)c2)CC1 ZINC000065285950 184321712 /nfs/dbraw/zinc/32/17/12/184321712.db2.gz UKNWCKWOJMVTAG-UHFFFAOYSA-N 1 2 319.405 0.549 50 0 DCAALO CC(C)c1nc(CC(=O)N2CCC[N@H+](CC(N)=O)CC2)cs1 ZINC000065477327 184352243 /nfs/dbraw/zinc/35/22/43/184352243.db2.gz ISDYUSJEDFFOMS-UHFFFAOYSA-N 1 2 324.450 0.829 50 0 DCAALO CC(C)c1nc(CC(=O)N2CCC[N@@H+](CC(N)=O)CC2)cs1 ZINC000065477327 184352244 /nfs/dbraw/zinc/35/22/44/184352244.db2.gz ISDYUSJEDFFOMS-UHFFFAOYSA-N 1 2 324.450 0.829 50 0 DCAALO COc1ccc(OC)c([C@H](C)[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)c1 ZINC000008428773 395684634 /nfs/dbraw/zinc/68/46/34/395684634.db2.gz AYTDWXOWMXYDFL-XDTLVQLUSA-N 1 2 315.391 0.512 50 0 DCAALO Cc1ccc(C[N@H+](C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012861535 395687997 /nfs/dbraw/zinc/68/79/97/395687997.db2.gz SGIWPJFAFSXRGK-CQSZACIVSA-N 1 2 310.419 0.730 50 0 DCAALO Cc1ccc(C[N@@H+](C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012861535 395687998 /nfs/dbraw/zinc/68/79/98/395687998.db2.gz SGIWPJFAFSXRGK-CQSZACIVSA-N 1 2 310.419 0.730 50 0 DCAALO C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)[N@H+](C)Cc1ccccc1 ZINC000012774808 395688007 /nfs/dbraw/zinc/68/80/07/395688007.db2.gz MFQTWQUICLCFHM-GXTWGEPZSA-N 1 2 310.419 0.810 50 0 DCAALO C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)[N@@H+](C)Cc1ccccc1 ZINC000012774808 395688008 /nfs/dbraw/zinc/68/80/08/395688008.db2.gz MFQTWQUICLCFHM-GXTWGEPZSA-N 1 2 310.419 0.810 50 0 DCAALO CC(C)NC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2ccccn2)CC1 ZINC000024572826 395692943 /nfs/dbraw/zinc/69/29/43/395692943.db2.gz XPYDVJBDXBOPPI-ZDUSSCGKSA-N 1 2 319.409 0.826 50 0 DCAALO CC(C)[NH+]1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1 ZINC000035215989 395719763 /nfs/dbraw/zinc/71/97/63/395719763.db2.gz BRQRTCPVUNYSSA-UHFFFAOYSA-N 1 2 306.819 0.788 50 0 DCAALO C[C@@H]1CO[C@@H](C)C[N@@H+]1CC(=O)N1CCN(c2ncccn2)CC1 ZINC000040501483 395734160 /nfs/dbraw/zinc/73/41/60/395734160.db2.gz JNQIWOPHFMZZIY-KGLIPLIRSA-N 1 2 319.409 0.234 50 0 DCAALO C[C@@H]1CO[C@@H](C)C[N@H+]1CC(=O)N1CCN(c2ncccn2)CC1 ZINC000040501483 395734161 /nfs/dbraw/zinc/73/41/61/395734161.db2.gz JNQIWOPHFMZZIY-KGLIPLIRSA-N 1 2 319.409 0.234 50 0 DCAALO C[N@@H+]1CCO[C@H](CN(C(=O)[C@@H]2CCOC2)c2nccs2)C1 ZINC000095402119 395740513 /nfs/dbraw/zinc/74/05/13/395740513.db2.gz LMTREDNPAVMVGJ-NEPJUHHUSA-N 1 2 311.407 0.843 50 0 DCAALO C[N@H+]1CCO[C@H](CN(C(=O)[C@@H]2CCOC2)c2nccs2)C1 ZINC000095402119 395740516 /nfs/dbraw/zinc/74/05/16/395740516.db2.gz LMTREDNPAVMVGJ-NEPJUHHUSA-N 1 2 311.407 0.843 50 0 DCAALO CCOCC(=O)N1CCC(c2nnc(C[NH+](C)C)n2C)CC1 ZINC000096150043 395746061 /nfs/dbraw/zinc/74/60/61/395746061.db2.gz FOAGDJDKCMRRLT-UHFFFAOYSA-N 1 2 309.414 0.619 50 0 DCAALO O=C(NCCn1cc[nH+]c1)N1CCN(c2ncccn2)CC1 ZINC000043311703 395752536 /nfs/dbraw/zinc/75/25/36/395752536.db2.gz LOHCBTSAVKMZRR-UHFFFAOYSA-N 1 2 301.354 0.205 50 0 DCAALO C[C@@H](C[NH+]1CCN(c2ccccc2)CC1)NC(=O)c1cn[nH]n1 ZINC000096423777 395753434 /nfs/dbraw/zinc/75/34/34/395753434.db2.gz FLXLTAOISMBWLK-ZDUSSCGKSA-N 1 2 314.393 0.745 50 0 DCAALO C[C@@H](C[NH+]1CCN(c2ccccc2)CC1)NC(=O)c1cnn[nH]1 ZINC000096423777 395753436 /nfs/dbraw/zinc/75/34/36/395753436.db2.gz FLXLTAOISMBWLK-ZDUSSCGKSA-N 1 2 314.393 0.745 50 0 DCAALO O[C@H](COc1ccc(-n2cccn2)cc1)C[NH+]1CCOCC1 ZINC000096484808 395754090 /nfs/dbraw/zinc/75/40/90/395754090.db2.gz WKCWMOMFEADLRA-HNNXBMFYSA-N 1 2 303.362 0.944 50 0 DCAALO Cc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1c[nH+]c[nH]1 ZINC000097288802 395756847 /nfs/dbraw/zinc/75/68/47/395756847.db2.gz FSGLKFVFYZDNCV-UHFFFAOYSA-N 1 2 308.363 0.338 50 0 DCAALO Cc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1c[nH]c[nH+]1 ZINC000097288802 395756849 /nfs/dbraw/zinc/75/68/49/395756849.db2.gz FSGLKFVFYZDNCV-UHFFFAOYSA-N 1 2 308.363 0.338 50 0 DCAALO CSCC(=O)N1CC[NH+](Cc2ccc(C(N)=O)cc2)CC1 ZINC000047000226 395785453 /nfs/dbraw/zinc/78/54/53/395785453.db2.gz BUBLGFXVRKLBGS-UHFFFAOYSA-N 1 2 307.419 0.793 50 0 DCAALO O=C(C1CCC1)N1CC[N@@H+](Cc2ccc(CO)o2)C[C@@H](O)C1 ZINC000097772893 395760136 /nfs/dbraw/zinc/76/01/36/395760136.db2.gz DPOWKRIUTCKKRM-CYBMUJFWSA-N 1 2 308.378 0.577 50 0 DCAALO O=C(C1CCC1)N1CC[N@H+](Cc2ccc(CO)o2)C[C@@H](O)C1 ZINC000097772893 395760139 /nfs/dbraw/zinc/76/01/39/395760139.db2.gz DPOWKRIUTCKKRM-CYBMUJFWSA-N 1 2 308.378 0.577 50 0 DCAALO Cn1ncnc1CCNC(=O)[C@@H](c1ccccc1F)[NH+](C)C ZINC000219056721 395844843 /nfs/dbraw/zinc/84/48/43/395844843.db2.gz WMZMLCTVNPZZEJ-CQSZACIVSA-N 1 2 305.357 0.916 50 0 DCAALO CN(C)S(=O)(=O)c1ccc(C[NH+]2CCC(C(N)=O)CC2)o1 ZINC000051185702 395848276 /nfs/dbraw/zinc/84/82/76/395848276.db2.gz BPSAJVZOCONZIL-UHFFFAOYSA-N 1 2 315.395 0.227 50 0 DCAALO C[N@H+](CC(=O)NCc1nnc2n1CCC2)Cc1ccncc1 ZINC000220374340 395848970 /nfs/dbraw/zinc/84/89/70/395848970.db2.gz YRDRGSPPJFBRSD-UHFFFAOYSA-N 1 2 300.366 0.368 50 0 DCAALO C[N@@H+](CC(=O)NCc1nnc2n1CCC2)Cc1ccncc1 ZINC000220374340 395848972 /nfs/dbraw/zinc/84/89/72/395848972.db2.gz YRDRGSPPJFBRSD-UHFFFAOYSA-N 1 2 300.366 0.368 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000229767592 395875888 /nfs/dbraw/zinc/87/58/88/395875888.db2.gz REYIPPRUPPNHGW-MELADBBJSA-N 1 2 309.410 0.367 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000229767592 395875893 /nfs/dbraw/zinc/87/58/93/395875893.db2.gz REYIPPRUPPNHGW-MELADBBJSA-N 1 2 309.410 0.367 50 0 DCAALO CCOC(=O)C1=C(C[N@@H+]2CCO[C@@H]3CCCC[C@H]32)NC(=O)NC1 ZINC000230070940 395877803 /nfs/dbraw/zinc/87/78/03/395877803.db2.gz RQCOXIPSWQQPAV-ZIAGYGMSSA-N 1 2 323.393 0.760 50 0 DCAALO CCOC(=O)C1=C(C[N@H+]2CCO[C@@H]3CCCC[C@H]32)NC(=O)NC1 ZINC000230070940 395877806 /nfs/dbraw/zinc/87/78/06/395877806.db2.gz RQCOXIPSWQQPAV-ZIAGYGMSSA-N 1 2 323.393 0.760 50 0 DCAALO COc1cccc(N2CC[NH+]([C@H](C)C(=O)NC(N)=O)CC2)c1 ZINC000057358883 395943418 /nfs/dbraw/zinc/94/34/18/395943418.db2.gz BYCKQWMIKNKSOH-LLVKDONJSA-N 1 2 306.366 0.401 50 0 DCAALO CCS(=O)(=O)N[C@@H]1CCCN(c2[nH+]cnc3c2cnn3C)C1 ZINC000065415620 395993135 /nfs/dbraw/zinc/99/31/35/395993135.db2.gz CPBSHLMFKYQIKE-SNVBAGLBSA-N 1 2 324.410 0.271 50 0 DCAALO COc1cccc(C[N@@H+]2CC[C@@H]3CN(S(C)(=O)=O)[C@@H]3C2)n1 ZINC000253411916 396026819 /nfs/dbraw/zinc/02/68/19/396026819.db2.gz PHCVYSMSGNFQDI-DGCLKSJQSA-N 1 2 311.407 0.556 50 0 DCAALO COc1cccc(C[N@H+]2CC[C@@H]3CN(S(C)(=O)=O)[C@@H]3C2)n1 ZINC000253411916 396026822 /nfs/dbraw/zinc/02/68/22/396026822.db2.gz PHCVYSMSGNFQDI-DGCLKSJQSA-N 1 2 311.407 0.556 50 0 DCAALO O=C1NC[C@H]2C[N@H+](C/C=C\c3ccc(F)cc3)CCN2C1=O ZINC000255362225 396033092 /nfs/dbraw/zinc/03/30/92/396033092.db2.gz OGIVKALTSATZGT-BOPNBLERSA-N 1 2 303.337 0.482 50 0 DCAALO O=C1NC[C@H]2C[N@@H+](C/C=C\c3ccc(F)cc3)CCN2C1=O ZINC000255362225 396033095 /nfs/dbraw/zinc/03/30/95/396033095.db2.gz OGIVKALTSATZGT-BOPNBLERSA-N 1 2 303.337 0.482 50 0 DCAALO CCN1CCO[C@@H](C[N@@H+]2CCC[C@H]2C(=O)NCC(F)(F)F)C1 ZINC000249694993 396011119 /nfs/dbraw/zinc/01/11/19/396011119.db2.gz QCCPKTMJYDMQIR-NEPJUHHUSA-N 1 2 323.359 0.850 50 0 DCAALO CCN1CCO[C@@H](C[N@H+]2CCC[C@H]2C(=O)NCC(F)(F)F)C1 ZINC000249694993 396011120 /nfs/dbraw/zinc/01/11/20/396011120.db2.gz QCCPKTMJYDMQIR-NEPJUHHUSA-N 1 2 323.359 0.850 50 0 DCAALO COCC(=O)N1CCC[N@@H+]([C@H](C)C(=O)Nc2ccccn2)CC1 ZINC000252494400 396020812 /nfs/dbraw/zinc/02/08/12/396020812.db2.gz NUMHZDFAVJYERS-CYBMUJFWSA-N 1 2 320.393 0.589 50 0 DCAALO COCC(=O)N1CCC[N@H+]([C@H](C)C(=O)Nc2ccccn2)CC1 ZINC000252494400 396020815 /nfs/dbraw/zinc/02/08/15/396020815.db2.gz NUMHZDFAVJYERS-CYBMUJFWSA-N 1 2 320.393 0.589 50 0 DCAALO O=C(NCc1cccnc1)N1CC[NH+](C[C@H]2COCCO2)CC1 ZINC000069971742 396097325 /nfs/dbraw/zinc/09/73/25/396097325.db2.gz LRJMTKUKLAQXGQ-HNNXBMFYSA-N 1 2 320.393 0.324 50 0 DCAALO COCCc1noc(C[NH+]2CCC(N3CCCC3=O)CC2)n1 ZINC000071415543 396113370 /nfs/dbraw/zinc/11/33/70/396113370.db2.gz XJJSPGQZNREDAL-UHFFFAOYSA-N 1 2 308.382 0.845 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2c[nH]nc2CC)CC1 ZINC000072269664 396128945 /nfs/dbraw/zinc/12/89/45/396128945.db2.gz KODDLTOVMDWWJA-GFCCVEGCSA-N 1 2 310.398 0.127 50 0 DCAALO CCN1N=C(C(=O)N[C@H]2CCc3[nH+]c(C)cn3C2)CCC1=O ZINC000072271428 396129091 /nfs/dbraw/zinc/12/90/91/396129091.db2.gz IVTJFRKSJFMXDB-NSHDSACASA-N 1 2 303.366 0.621 50 0 DCAALO C[C@H](C(=O)NC[C@@H]1CCCO1)[N@@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000069454648 396078814 /nfs/dbraw/zinc/07/88/14/396078814.db2.gz OABFTOLERHWVQJ-ILXRZTDVSA-N 1 2 322.409 0.268 50 0 DCAALO C[C@H](C(=O)NC[C@@H]1CCCO1)[N@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000069454648 396078816 /nfs/dbraw/zinc/07/88/16/396078816.db2.gz OABFTOLERHWVQJ-ILXRZTDVSA-N 1 2 322.409 0.268 50 0 DCAALO C[C@@H](C(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1)n1ccnc1 ZINC000069621797 396084638 /nfs/dbraw/zinc/08/46/38/396084638.db2.gz DOFDCYINMVCMSG-AWEZNQCLSA-N 1 2 316.409 0.912 50 0 DCAALO C[C@@H](C(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1)n1ccnc1 ZINC000069621797 396084640 /nfs/dbraw/zinc/08/46/40/396084640.db2.gz DOFDCYINMVCMSG-AWEZNQCLSA-N 1 2 316.409 0.912 50 0 DCAALO CCc1nnsc1C(=O)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000078788533 396254421 /nfs/dbraw/zinc/25/44/21/396254421.db2.gz UYISQXSDHSCOKT-RYUDHWBXSA-N 1 2 310.423 0.772 50 0 DCAALO COc1cccc([C@@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)c1OC ZINC000000071333 286462540 /nfs/dbraw/zinc/46/25/40/286462540.db2.gz DVNWFGBFFLSWEI-GFCCVEGCSA-N 1 2 315.333 0.722 50 0 DCAALO Cc1nn(C)c2ncc(C(=O)NC[C@@H](C)[NH+]3CCOCC3)cc12 ZINC000025147662 415157641 /nfs/dbraw/zinc/15/76/41/415157641.db2.gz ONSIDAYVSJRAPQ-LLVKDONJSA-N 1 2 317.393 0.727 50 0 DCAALO C[C@H](C(=O)NC(N)=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000025412601 415162905 /nfs/dbraw/zinc/16/29/05/415162905.db2.gz MGQQNSSHSASMSR-LLVKDONJSA-N 1 2 308.357 0.527 50 0 DCAALO C[C@H](C(=O)NC(N)=O)[NH+]1CCN(Cc2ccccc2F)CC1 ZINC000025412601 415162910 /nfs/dbraw/zinc/16/29/10/415162910.db2.gz MGQQNSSHSASMSR-LLVKDONJSA-N 1 2 308.357 0.527 50 0 DCAALO Cc1[nH+]c2ccccc2n1Cc1nnc(SCC(N)=O)n1N ZINC000007465755 415140820 /nfs/dbraw/zinc/14/08/20/415140820.db2.gz DDZJAHWLQWNGRO-UHFFFAOYSA-N 1 2 317.378 0.276 50 0 DCAALO CCN(CC)c1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)c[nH+]1 ZINC000044952580 415237320 /nfs/dbraw/zinc/23/73/20/415237320.db2.gz HLHINTFMGMKELN-NSHDSACASA-N 1 2 313.423 0.977 50 0 DCAALO C[C@H]1CCCN(S(=O)(=O)NCC(C)(C)[NH+]2CCOCC2)C1 ZINC000045797416 415250382 /nfs/dbraw/zinc/25/03/82/415250382.db2.gz KXMJSFCJBHFMIF-ZDUSSCGKSA-N 1 2 319.471 0.664 50 0 DCAALO NC(=O)[C@H]1CCCC[N@@H+]1CC(=O)NCCOc1ccccc1 ZINC000044871314 415227924 /nfs/dbraw/zinc/22/79/24/415227924.db2.gz UMTHWDIEHMWJMJ-CQSZACIVSA-N 1 2 305.378 0.521 50 0 DCAALO NC(=O)[C@H]1CCCC[N@H+]1CC(=O)NCCOc1ccccc1 ZINC000044871314 415227931 /nfs/dbraw/zinc/22/79/31/415227931.db2.gz UMTHWDIEHMWJMJ-CQSZACIVSA-N 1 2 305.378 0.521 50 0 DCAALO Cc1cc([C@@H]2CCC[N@H+]2Cc2cc(=O)n(C)c(=O)n2C)no1 ZINC000071797380 415408811 /nfs/dbraw/zinc/40/88/11/415408811.db2.gz QACBCEUBKRPYBW-ZDUSSCGKSA-N 1 2 304.350 0.718 50 0 DCAALO Cc1cc([C@@H]2CCC[N@@H+]2Cc2cc(=O)n(C)c(=O)n2C)no1 ZINC000071797380 415408819 /nfs/dbraw/zinc/40/88/19/415408819.db2.gz QACBCEUBKRPYBW-ZDUSSCGKSA-N 1 2 304.350 0.718 50 0 DCAALO CCOCC(=O)N1CCc2c([nH+]c(N(C)C)nc2N(C)C)C1 ZINC000071755261 415409016 /nfs/dbraw/zinc/40/90/16/415409016.db2.gz QUXLWBHQMIRFPF-UHFFFAOYSA-N 1 2 307.398 0.530 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cc2ccccc2[nH]1 ZINC000067851100 415389977 /nfs/dbraw/zinc/38/99/77/415389977.db2.gz LEICAPRDWHZHLZ-AWEZNQCLSA-N 1 2 300.362 0.604 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cc2ccccc2[nH]1 ZINC000067851100 415389980 /nfs/dbraw/zinc/38/99/80/415389980.db2.gz LEICAPRDWHZHLZ-AWEZNQCLSA-N 1 2 300.362 0.604 50 0 DCAALO COCCCNC(=O)[C@@H](C)[NH+]1CCN(c2ncccc2F)CC1 ZINC000084486046 415497239 /nfs/dbraw/zinc/49/72/39/415497239.db2.gz YDAIEURYGFQGEH-CYBMUJFWSA-N 1 2 324.400 0.884 50 0 DCAALO Cc1cc(S(=O)(=O)N2CC[NH+](CCCO)CC2)c(C)o1 ZINC000095939410 415563243 /nfs/dbraw/zinc/56/32/43/415563243.db2.gz OWHUZMATXITALM-UHFFFAOYSA-N 1 2 302.396 0.585 50 0 DCAALO C[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+]2C2CC2)CCS(=O)(=O)C1 ZINC000330224160 416197566 /nfs/dbraw/zinc/19/75/66/416197566.db2.gz NNGIBPFYYWNXSQ-YPMHNXCESA-N 1 2 300.424 0.506 50 0 DCAALO C[C@@H]1CN(C(=O)[C@@H]2CCC[N@H+]2C2CC2)CCS(=O)(=O)C1 ZINC000330224160 416197569 /nfs/dbraw/zinc/19/75/69/416197569.db2.gz NNGIBPFYYWNXSQ-YPMHNXCESA-N 1 2 300.424 0.506 50 0 DCAALO C[N@H+](CC(=O)OC(C)(C)C)C1CCN([C@@H]2CCNC2=O)CC1 ZINC000191986678 416295482 /nfs/dbraw/zinc/29/54/82/416295482.db2.gz LHOOUIUPGXTBBO-CYBMUJFWSA-N 1 2 311.426 0.613 50 0 DCAALO C[N@@H+](CC(=O)OC(C)(C)C)C1CCN([C@@H]2CCNC2=O)CC1 ZINC000191986678 416295485 /nfs/dbraw/zinc/29/54/85/416295485.db2.gz LHOOUIUPGXTBBO-CYBMUJFWSA-N 1 2 311.426 0.613 50 0 DCAALO O=C(CC1(n2cccc2)CCOCC1)NCC[NH+]1CCOCC1 ZINC000263587584 416338304 /nfs/dbraw/zinc/33/83/04/416338304.db2.gz IQTJZRUILNGLMX-UHFFFAOYSA-N 1 2 321.421 0.832 50 0 DCAALO COCCn1nnnc1[C@H]1C[N@H+](CCCc2ccco2)CCO1 ZINC000244748659 416330941 /nfs/dbraw/zinc/33/09/41/416330941.db2.gz OLXZZWATWDHWPB-CQSZACIVSA-N 1 2 321.381 0.919 50 0 DCAALO COCCn1nnnc1[C@H]1C[N@@H+](CCCc2ccco2)CCO1 ZINC000244748659 416330942 /nfs/dbraw/zinc/33/09/42/416330942.db2.gz OLXZZWATWDHWPB-CQSZACIVSA-N 1 2 321.381 0.919 50 0 DCAALO O=C(NC[C@@H](O)C[NH+]1CCOCC1)C1(C(F)(F)F)CCCC1 ZINC000416135846 416360139 /nfs/dbraw/zinc/36/01/39/416360139.db2.gz KXFQRQXQLWZVGJ-LLVKDONJSA-N 1 2 324.343 0.918 50 0 DCAALO CNc1ccc(C(=O)NC[C@H](O)C[NH+]2CCOCC2)cc1F ZINC000585132022 416519574 /nfs/dbraw/zinc/51/95/74/416519574.db2.gz MWOCAWDEIOUWPC-LBPRGKRZSA-N 1 2 311.357 0.290 50 0 DCAALO Cc1cc(NC(=O)N[C@H](C)c2n[nH]c(=O)[nH]2)n(CC[NH+](C)C)n1 ZINC000097323941 301355254 /nfs/dbraw/zinc/35/52/54/301355254.db2.gz PPCLLTOXUPYSEE-SECBINFHSA-N 1 2 322.373 0.047 50 0 DCAALO CCCCS(=O)(=O)N1CCN(C)[C@H](c2[nH+]ccn2C)C1 ZINC000328587572 528716175 /nfs/dbraw/zinc/71/61/75/528716175.db2.gz BTRMFIRYAJRHKA-LBPRGKRZSA-N 1 2 300.428 0.839 50 0 DCAALO CN1C(=O)N(C)C2(CC[NH+](Cc3nnc(C4CC4)o3)CC2)C1=O ZINC000670442300 547092608 /nfs/dbraw/zinc/09/26/08/547092608.db2.gz DNSKKQFYTZXBJH-UHFFFAOYSA-N 1 2 319.365 0.805 50 0 DCAALO Cc1cc(CNC(=O)c2coc(C[N@@H+]3CC[C@@H](O)C3)n2)ccn1 ZINC000685941312 548746737 /nfs/dbraw/zinc/74/67/37/548746737.db2.gz AFBMZPPPMXQJPS-CYBMUJFWSA-N 1 2 316.361 0.875 50 0 DCAALO Cc1cc(CNC(=O)c2coc(C[N@H+]3CC[C@@H](O)C3)n2)ccn1 ZINC000685941312 548746741 /nfs/dbraw/zinc/74/67/41/548746741.db2.gz AFBMZPPPMXQJPS-CYBMUJFWSA-N 1 2 316.361 0.875 50 0 DCAALO Cn1c(C[N@@H+]2CCC[C@H](OCCO)C2)nc2ccccc2c1=O ZINC000172295892 664619333 /nfs/dbraw/zinc/61/93/33/664619333.db2.gz SYPOOVYLTBLCRW-ZDUSSCGKSA-N 1 2 317.389 0.907 50 0 DCAALO Cn1c(C[N@H+]2CCC[C@H](OCCO)C2)nc2ccccc2c1=O ZINC000172295892 664619334 /nfs/dbraw/zinc/61/93/34/664619334.db2.gz SYPOOVYLTBLCRW-ZDUSSCGKSA-N 1 2 317.389 0.907 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2cn(Cc3ccccc3)nn2)C[C@@H]1CO ZINC000863981360 667204737 /nfs/dbraw/zinc/20/47/37/667204737.db2.gz ASVMQBUHCHKRMZ-CQSZACIVSA-N 1 2 315.377 0.075 50 0 DCAALO C[N@H+]1CCN(C(=O)c2cn(Cc3ccccc3)nn2)C[C@@H]1CO ZINC000863981360 667204741 /nfs/dbraw/zinc/20/47/41/667204741.db2.gz ASVMQBUHCHKRMZ-CQSZACIVSA-N 1 2 315.377 0.075 50 0 DCAALO O=S(=O)(CC[NH+]1CCC([C@H](O)CO)CC1)c1ccccc1 ZINC001772702470 1157841737 /nfs/dbraw/zinc/84/17/37/1157841737.db2.gz SFDCXGZXZPJKHB-OAHLLOKOSA-N 1 2 313.419 0.526 50 0 DCAALO CCn1ccc(C[NH+]2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)n1 ZINC001704304094 1179966330 /nfs/dbraw/zinc/96/63/30/1179966330.db2.gz AMMRZGJZJBHQQE-LSDHHAIUSA-N 1 2 309.410 0.770 50 0 DCAALO COC[C@H]1CCCN(S(=O)(=O)NCCc2c[nH]c[nH+]2)C1 ZINC001506420017 1017265505 /nfs/dbraw/zinc/26/55/05/1017265505.db2.gz QLSXMBJWZNAGKX-NSHDSACASA-N 1 2 302.400 0.145 50 0 DCAALO Cc1ccc(OCCC(=O)N[C@@H]2CCC[N@H+](CC(N)=O)C2)cc1 ZINC000095396527 185352862 /nfs/dbraw/zinc/35/28/62/185352862.db2.gz RNMSWVIKPFCRMS-CQSZACIVSA-N 1 2 319.405 0.830 50 0 DCAALO Cc1ccc(OCCC(=O)N[C@@H]2CCC[N@@H+](CC(N)=O)C2)cc1 ZINC000095396527 185352863 /nfs/dbraw/zinc/35/28/63/185352863.db2.gz RNMSWVIKPFCRMS-CQSZACIVSA-N 1 2 319.405 0.830 50 0 DCAALO C[C@H](C(=O)NCC(F)(F)F)[N@@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000095430717 185363156 /nfs/dbraw/zinc/36/31/56/185363156.db2.gz CCYVEKVJHLBPKP-VXGBXAGGSA-N 1 2 323.359 0.708 50 0 DCAALO C[C@H](C(=O)NCC(F)(F)F)[N@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000095430717 185363157 /nfs/dbraw/zinc/36/31/57/185363157.db2.gz CCYVEKVJHLBPKP-VXGBXAGGSA-N 1 2 323.359 0.708 50 0 DCAALO O=C(c1cccc(-c2[nH]cc[nH+]2)c1)N1CC[C@H](CO)[C@@H](O)C1 ZINC000072130977 191044293 /nfs/dbraw/zinc/04/42/93/191044293.db2.gz FQKQCMCIRMCKBI-KGLIPLIRSA-N 1 2 301.346 0.892 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)NCc1cccs1)CC2 ZINC000072302327 191115959 /nfs/dbraw/zinc/11/59/59/191115959.db2.gz GKXOFNWWNOMPFE-UHFFFAOYSA-N 1 2 318.402 0.516 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](CC(=O)NCc1cccs1)CC2 ZINC000072302327 191115961 /nfs/dbraw/zinc/11/59/61/191115961.db2.gz GKXOFNWWNOMPFE-UHFFFAOYSA-N 1 2 318.402 0.516 50 0 DCAALO CN(Cc1ccco1)C(=O)C[N@@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000072302397 191115140 /nfs/dbraw/zinc/11/51/40/191115140.db2.gz YZUZTLUDJYVQOU-UHFFFAOYSA-N 1 2 316.361 0.390 50 0 DCAALO CN(Cc1ccco1)C(=O)C[N@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000072302397 191115143 /nfs/dbraw/zinc/11/51/43/191115143.db2.gz YZUZTLUDJYVQOU-UHFFFAOYSA-N 1 2 316.361 0.390 50 0 DCAALO C[C@@H](CNC(=O)C(=O)N[C@@H](C)c1cccnc1)[NH+]1CCOCC1 ZINC000253408142 186308283 /nfs/dbraw/zinc/30/82/83/186308283.db2.gz XDRWIEDJVYBYGC-STQMWFEESA-N 1 2 320.393 0.096 50 0 DCAALO CCc1nc(C)c([C@H](C)N(C)C(=O)CN2CC[NH2+]CC2=O)s1 ZINC000237031473 202128952 /nfs/dbraw/zinc/12/89/52/202128952.db2.gz LKETWYHVBANXQP-NSHDSACASA-N 1 2 324.450 0.965 50 0 DCAALO COc1ccc(C)cc1NC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000089618726 192826526 /nfs/dbraw/zinc/82/65/26/192826526.db2.gz KVWVGFFFSQQYLA-ZDUSSCGKSA-N 1 2 323.393 0.818 50 0 DCAALO COCCn1ccnc1C[N@@H+]1C[C@H](NC(=O)CO)[C@@H](C(C)C)C1 ZINC000091350962 193045144 /nfs/dbraw/zinc/04/51/44/193045144.db2.gz UECYSSKGDTZTEX-KGLIPLIRSA-N 1 2 324.425 0.094 50 0 DCAALO COCCn1ccnc1C[N@H+]1C[C@H](NC(=O)CO)[C@@H](C(C)C)C1 ZINC000091350962 193045146 /nfs/dbraw/zinc/04/51/46/193045146.db2.gz UECYSSKGDTZTEX-KGLIPLIRSA-N 1 2 324.425 0.094 50 0 DCAALO COc1cccc(OC[C@H](O)C[NH+]2CCN(CCO)CC2)c1 ZINC000019367380 182120029 /nfs/dbraw/zinc/12/00/29/182120029.db2.gz KJHOZTGNZMVAGW-CQSZACIVSA-N 1 2 310.394 0.045 50 0 DCAALO Cc1nc2ncc3c(ccn(CC[NH+]4CCOCC4)c3=O)n2n1 ZINC000020103244 182187284 /nfs/dbraw/zinc/18/72/84/182187284.db2.gz HRFRVUQWPZLION-UHFFFAOYSA-N 1 2 314.349 0.080 50 0 DCAALO O=C(NCCC[NH+]1CCOCC1)c1nc(-c2ccccn2)no1 ZINC000020677151 182243290 /nfs/dbraw/zinc/24/32/90/182243290.db2.gz ATHYBUJXUOZIBP-UHFFFAOYSA-N 1 2 317.349 0.584 50 0 DCAALO O=C1OCC[C@@H]1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022929867 182342004 /nfs/dbraw/zinc/34/20/04/182342004.db2.gz WLILDUWFMAVEEE-ZDUSSCGKSA-N 1 2 304.346 0.848 50 0 DCAALO CCOc1ccc(C[N@H+](C)CN2C(=O)C(=O)N(C)C2=O)cc1 ZINC000023383873 182359031 /nfs/dbraw/zinc/35/90/31/182359031.db2.gz JHFHSYOOZKSAGL-UHFFFAOYSA-N 1 2 305.334 0.895 50 0 DCAALO CCOc1ccc(C[N@@H+](C)CN2C(=O)C(=O)N(C)C2=O)cc1 ZINC000023383873 182359034 /nfs/dbraw/zinc/35/90/34/182359034.db2.gz JHFHSYOOZKSAGL-UHFFFAOYSA-N 1 2 305.334 0.895 50 0 DCAALO CNC(=O)C[N@H+](C)[C@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000040062497 183030643 /nfs/dbraw/zinc/03/06/43/183030643.db2.gz BYUMHZITERVKQA-ZDUSSCGKSA-N 1 2 303.362 0.034 50 0 DCAALO CNC(=O)C[N@@H+](C)[C@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000040062497 183030645 /nfs/dbraw/zinc/03/06/45/183030645.db2.gz BYUMHZITERVKQA-ZDUSSCGKSA-N 1 2 303.362 0.034 50 0 DCAALO COc1ccc(CC(=O)NCC[NH+]2CCOCC2)c(OC)c1 ZINC000040461186 183069772 /nfs/dbraw/zinc/06/97/72/183069772.db2.gz UYYBRLXWFMFIQW-UHFFFAOYSA-N 1 2 308.378 0.695 50 0 DCAALO COc1ccccc1C[N@H+](C)CC(=O)N[C@H]1CCCCNC1=O ZINC000040513625 183088423 /nfs/dbraw/zinc/08/84/23/183088423.db2.gz HBAOFKVNYYLEPY-AWEZNQCLSA-N 1 2 319.405 0.912 50 0 DCAALO COc1ccccc1C[N@@H+](C)CC(=O)N[C@H]1CCCCNC1=O ZINC000040513625 183088424 /nfs/dbraw/zinc/08/84/24/183088424.db2.gz HBAOFKVNYYLEPY-AWEZNQCLSA-N 1 2 319.405 0.912 50 0 DCAALO CC(C)[C@@H](CNS(=O)(=O)c1cnn(C)c1)[NH+]1CCOCC1 ZINC000040528096 183093651 /nfs/dbraw/zinc/09/36/51/183093651.db2.gz FHMQBXWFOJSZDJ-CYBMUJFWSA-N 1 2 316.427 0.055 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[N@@H+]([C@H](C(N)=O)c2ccccc2)C1 ZINC000041622421 183211104 /nfs/dbraw/zinc/21/11/04/183211104.db2.gz ILDKEEVBDRSINW-OLZOCXBDSA-N 1 2 311.407 0.227 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[N@H+]([C@H](C(N)=O)c2ccccc2)C1 ZINC000041622421 183211107 /nfs/dbraw/zinc/21/11/07/183211107.db2.gz ILDKEEVBDRSINW-OLZOCXBDSA-N 1 2 311.407 0.227 50 0 DCAALO CCNC(=O)NCC[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000042384400 183262734 /nfs/dbraw/zinc/26/27/34/183262734.db2.gz QOWPVHBKJAODNG-UHFFFAOYSA-N 1 2 300.403 0.858 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)[C@H]1CCCN(C(N)=O)C1 ZINC000046946010 183574680 /nfs/dbraw/zinc/57/46/80/183574680.db2.gz MZBGSAWMWIXUBT-LBPRGKRZSA-N 1 2 305.382 0.555 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NS(=O)(=O)N1CCC[C@H](C)C1 ZINC000106562646 194231079 /nfs/dbraw/zinc/23/10/79/194231079.db2.gz QTOYWAZGNHJULI-QWHCGFSZSA-N 1 2 305.444 0.273 50 0 DCAALO CCCc1noc([C@@H](C)N2CC[NH+](CC(=O)N(C)C)CC2)n1 ZINC000058218864 184089960 /nfs/dbraw/zinc/08/99/60/184089960.db2.gz UZOUUVPMFVBNLU-GFCCVEGCSA-N 1 2 309.414 0.789 50 0 DCAALO COc1ccc(-n2c(Cn3cc[nH+]c3)n[nH]c2=O)cc1OC ZINC000065376324 184331276 /nfs/dbraw/zinc/33/12/76/184331276.db2.gz QZQGQCAWQAAVSL-UHFFFAOYSA-N 1 2 301.306 0.823 50 0 DCAALO CN1CCN2CC[N@H+](Cc3nc4c(s3)CCCC4)C[C@@H]2C1=O ZINC000065430463 184343745 /nfs/dbraw/zinc/34/37/45/184343745.db2.gz JQHSAPXOEWWIKA-CYBMUJFWSA-N 1 2 320.462 0.980 50 0 DCAALO CN1CCN2CC[N@@H+](Cc3nc4c(s3)CCCC4)C[C@@H]2C1=O ZINC000065430463 184343747 /nfs/dbraw/zinc/34/37/47/184343747.db2.gz JQHSAPXOEWWIKA-CYBMUJFWSA-N 1 2 320.462 0.980 50 0 DCAALO CC(C)Cc1n[nH]c(CC[N@H+](C)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000065453674 184346734 /nfs/dbraw/zinc/34/67/34/184346734.db2.gz PKVHWVSZMPUCOD-LLVKDONJSA-N 1 2 300.428 0.665 50 0 DCAALO CC(C)Cc1n[nH]c(CC[N@@H+](C)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000065453674 184346736 /nfs/dbraw/zinc/34/67/36/184346736.db2.gz PKVHWVSZMPUCOD-LLVKDONJSA-N 1 2 300.428 0.665 50 0 DCAALO Cc1noc([C@H](C)N2CC[NH+](CC(=O)N3CCCC3)CC2)n1 ZINC000065610635 184373053 /nfs/dbraw/zinc/37/30/53/184373053.db2.gz IBJQXGBEWNGJLU-LBPRGKRZSA-N 1 2 307.398 0.679 50 0 DCAALO CC(=O)Nc1ccc(CNC(=O)C[NH2+][C@@H](C)c2nnc[nH]2)cc1 ZINC000065536023 184362422 /nfs/dbraw/zinc/36/24/22/184362422.db2.gz FADXNAMRLZOFKU-JTQLQIEISA-N 1 2 316.365 0.730 50 0 DCAALO C[C@@H](c1cc(F)ccc1F)[N@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000065549215 184364196 /nfs/dbraw/zinc/36/41/96/184364196.db2.gz XFTWSUXZGCBSNN-JTQLQIEISA-N 1 2 311.332 0.916 50 0 DCAALO C[C@@H](c1cc(F)ccc1F)[N@@H+](C)CC(=O)N1CCNC(=O)C1 ZINC000065549215 184364198 /nfs/dbraw/zinc/36/41/98/184364198.db2.gz XFTWSUXZGCBSNN-JTQLQIEISA-N 1 2 311.332 0.916 50 0 DCAALO CCC(=O)N[C@H]1CCCN(c2ncnc3c2C[N@H+](C)CC3)C1 ZINC000065590821 184369908 /nfs/dbraw/zinc/36/99/08/184369908.db2.gz IIJFUGJEKRHHKV-LBPRGKRZSA-N 1 2 303.410 0.960 50 0 DCAALO CCC(=O)N[C@H]1CCCN(c2ncnc3c2C[N@@H+](C)CC3)C1 ZINC000065590821 184369909 /nfs/dbraw/zinc/36/99/09/184369909.db2.gz IIJFUGJEKRHHKV-LBPRGKRZSA-N 1 2 303.410 0.960 50 0 DCAALO COc1ccc(CNc2[nH+]cnc3c2cnn3CCO)cn1 ZINC000065498560 184355380 /nfs/dbraw/zinc/35/53/80/184355380.db2.gz LYRRFQHZMIHKQG-UHFFFAOYSA-N 1 2 300.322 0.834 50 0 DCAALO C[C@@H](C(=O)NCC(F)(F)F)[NH+]1CCC(N2CCNC2=O)CC1 ZINC000065624382 184375532 /nfs/dbraw/zinc/37/55/32/184375532.db2.gz TWBFDIHVACWCPD-VIFPVBQESA-N 1 2 322.331 0.543 50 0 DCAALO Cc1cc(C)n2nc(CC(=O)N(C)Cc3[nH+]ccn3C)nc2n1 ZINC000119906495 257242550 /nfs/dbraw/zinc/24/25/50/257242550.db2.gz VXJIPXBXPHJMLU-UHFFFAOYSA-N 1 2 313.365 0.676 50 0 DCAALO CC(CO)(CO)NC(=O)c1ccc(-c2cccc(N)[nH+]2)cc1 ZINC000426478861 257249040 /nfs/dbraw/zinc/24/90/40/257249040.db2.gz HQTMYVPKTLLJPZ-UHFFFAOYSA-N 1 2 301.346 0.804 50 0 DCAALO Cc1[nH]c(C(=O)NCC[C@@H]2CCCCN2S(C)(=O)=O)c[nH+]1 ZINC000426440385 257250167 /nfs/dbraw/zinc/25/01/67/257250167.db2.gz VPSZRQZOLQIBKD-NSHDSACASA-N 1 2 314.411 0.652 50 0 DCAALO COc1ccc(OC)c([C@H](C)[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)c1 ZINC000008428771 395684658 /nfs/dbraw/zinc/68/46/58/395684658.db2.gz AYTDWXOWMXYDFL-BIMULSAOSA-N 1 2 315.391 0.512 50 0 DCAALO CCS(=O)(=O)NCCC[NH+]1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 ZINC000089274462 395709441 /nfs/dbraw/zinc/70/94/41/395709441.db2.gz VZYAWGCKCJTFHR-QWHCGFSZSA-N 1 2 317.455 0.116 50 0 DCAALO CN1C[C@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)CC1=O ZINC000032296081 395710309 /nfs/dbraw/zinc/71/03/09/395710309.db2.gz HBRJBYSAAGYQJB-CYBMUJFWSA-N 1 2 318.377 0.013 50 0 DCAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)N1CCOCC1 ZINC000027344703 395694991 /nfs/dbraw/zinc/69/49/91/395694991.db2.gz PCQCHJRLMBSNSW-UHFFFAOYSA-N 1 2 306.366 0.460 50 0 DCAALO CN1C[C@H](C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)CC1=O ZINC000029665631 395699074 /nfs/dbraw/zinc/69/90/74/395699074.db2.gz FGPHQDSGHNUGCB-CYBMUJFWSA-N 1 2 318.377 0.013 50 0 DCAALO CNS(=O)(=O)c1c2c(c(OC)c3c1CC[N@H+](C)C3)OCO2 ZINC000040309411 395733227 /nfs/dbraw/zinc/73/32/27/395733227.db2.gz PNIAGBFZBHTYAK-UHFFFAOYSA-N 1 2 314.363 0.320 50 0 biogenic DCAALO CNS(=O)(=O)c1c2c(c(OC)c3c1CC[N@@H+](C)C3)OCO2 ZINC000040309411 395733231 /nfs/dbraw/zinc/73/32/31/395733231.db2.gz PNIAGBFZBHTYAK-UHFFFAOYSA-N 1 2 314.363 0.320 50 0 biogenic DCAALO O=C(Cn1cc(Br)cn1)N[C@H]1CCc2[nH+]ccn2C1 ZINC000097197706 395755730 /nfs/dbraw/zinc/75/57/30/395755730.db2.gz BVRNUDDXOGMHRD-JTQLQIEISA-N 1 2 324.182 0.973 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)c1cnc(N2CCOCC2)nc1 ZINC000097578436 395759046 /nfs/dbraw/zinc/75/90/46/395759046.db2.gz QNQUIAOIGODFFK-UHFFFAOYSA-N 1 2 302.338 0.009 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)c1cnc(N2CCOCC2)nc1 ZINC000097578436 395759047 /nfs/dbraw/zinc/75/90/47/395759047.db2.gz QNQUIAOIGODFFK-UHFFFAOYSA-N 1 2 302.338 0.009 50 0 DCAALO CC[NH+]1CCN(S(=O)(=O)N2CCc3ccccc3C2)CC1 ZINC000048253552 395811451 /nfs/dbraw/zinc/81/14/51/395811451.db2.gz KGZVCLGTOZZVKU-UHFFFAOYSA-N 1 2 309.435 0.927 50 0 DCAALO COc1ccnc(C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)c1 ZINC000116172595 395842259 /nfs/dbraw/zinc/84/22/59/395842259.db2.gz KPZYNXPMVZAOTB-UHFFFAOYSA-N 1 2 320.393 0.326 50 0 DCAALO COc1ccnc(C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)c1 ZINC000116172595 395842261 /nfs/dbraw/zinc/84/22/61/395842261.db2.gz KPZYNXPMVZAOTB-UHFFFAOYSA-N 1 2 320.393 0.326 50 0 DCAALO Cn1ccc(C[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)cc1=O ZINC000051506708 395851434 /nfs/dbraw/zinc/85/14/34/395851434.db2.gz JXESHCZZJSYKOX-CQSZACIVSA-N 1 2 305.378 0.209 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCC(C(=O)NC2CC2)CC1 ZINC000054837564 395906425 /nfs/dbraw/zinc/90/64/25/395906425.db2.gz YAAXHFPUSGRUIE-UHFFFAOYSA-N 1 2 300.366 0.858 50 0 DCAALO CC(=O)N[C@H]1C[C@H](c2nnc(C[N@H+](C)CC3(C)COC3)n2C)C1 ZINC000244873482 395925972 /nfs/dbraw/zinc/92/59/72/395925972.db2.gz WRDUNTIADRJWIK-JOCQHMNTSA-N 1 2 321.425 0.666 50 0 DCAALO CC(=O)N[C@H]1C[C@H](c2nnc(C[N@@H+](C)CC3(C)COC3)n2C)C1 ZINC000244873482 395925974 /nfs/dbraw/zinc/92/59/74/395925974.db2.gz WRDUNTIADRJWIK-JOCQHMNTSA-N 1 2 321.425 0.666 50 0 DCAALO Cc1nc(N2CCC(c3n[nH]c(=O)o3)CC2)nc(N(C)C)[nH+]1 ZINC000225813389 395863891 /nfs/dbraw/zinc/86/38/91/395863891.db2.gz DLUFSQOSMZBEJI-UHFFFAOYSA-N 1 2 305.342 0.306 50 0 DCAALO Cc1nc(N(C)C)nc(N2CCC(c3n[nH]c(=O)o3)CC2)[nH+]1 ZINC000225813389 395863894 /nfs/dbraw/zinc/86/38/94/395863894.db2.gz DLUFSQOSMZBEJI-UHFFFAOYSA-N 1 2 305.342 0.306 50 0 DCAALO CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2cccc(OC)c2)CC1 ZINC000057958571 395950365 /nfs/dbraw/zinc/95/03/65/395950365.db2.gz HSSNNHAUFCUCJV-LBPRGKRZSA-N 1 2 320.393 0.661 50 0 DCAALO COc1ccc(CNC(=O)[C@@H](O)c2c[nH+]cn2C)c(OC)c1 ZINC000253405119 396027282 /nfs/dbraw/zinc/02/72/82/396027282.db2.gz HSQXTZRLYUCENN-AWEZNQCLSA-N 1 2 305.334 0.787 50 0 DCAALO CCn1ncnc1C[N@@H+]1CCC[C@@H](n2cc(C(=O)OC)nn2)C1 ZINC000253432338 396028511 /nfs/dbraw/zinc/02/85/11/396028511.db2.gz JTCPSDLWKKPOCP-LLVKDONJSA-N 1 2 319.369 0.513 50 0 DCAALO CCn1ncnc1C[N@H+]1CCC[C@@H](n2cc(C(=O)OC)nn2)C1 ZINC000253432338 396028513 /nfs/dbraw/zinc/02/85/13/396028513.db2.gz JTCPSDLWKKPOCP-LLVKDONJSA-N 1 2 319.369 0.513 50 0 DCAALO Cc1ccn2cc(CNC(=O)[C@H](C)NS(C)(=O)=O)[nH+]c2c1 ZINC000067844525 396036220 /nfs/dbraw/zinc/03/62/20/396036220.db2.gz QZMRNKWLWAUCFQ-JTQLQIEISA-N 1 2 310.379 0.197 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000249751996 396011807 /nfs/dbraw/zinc/01/18/07/396011807.db2.gz REYIPPRUPPNHGW-RDBSUJKOSA-N 1 2 309.410 0.367 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000249751996 396011809 /nfs/dbraw/zinc/01/18/09/396011809.db2.gz REYIPPRUPPNHGW-RDBSUJKOSA-N 1 2 309.410 0.367 50 0 DCAALO CCn1cc[nH+]c1CN1CCCN(C(=O)c2cnn(C)c2)CC1 ZINC000069743475 396089318 /nfs/dbraw/zinc/08/93/18/396089318.db2.gz CTFVMZVUZLYKQF-UHFFFAOYSA-N 1 2 316.409 0.985 50 0 DCAALO Cc1cc(C(=O)N2CCC[N@@H+](Cc3cnn(C)c3)CC2)n(C)n1 ZINC000069951361 396096655 /nfs/dbraw/zinc/09/66/55/396096655.db2.gz GPXOHRVTSHGYNQ-UHFFFAOYSA-N 1 2 316.409 0.810 50 0 DCAALO Cc1cc(C(=O)N2CCC[N@H+](Cc3cnn(C)c3)CC2)n(C)n1 ZINC000069951361 396096656 /nfs/dbraw/zinc/09/66/56/396096656.db2.gz GPXOHRVTSHGYNQ-UHFFFAOYSA-N 1 2 316.409 0.810 50 0 DCAALO O=C([C@@H]1CCOC1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000071863744 396119460 /nfs/dbraw/zinc/11/94/60/396119460.db2.gz PFMXSWIWTNDTAB-CVEARBPZSA-N 1 2 304.390 0.901 50 0 DCAALO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1Cc1nnnn1C1CC1 ZINC000071880452 396123061 /nfs/dbraw/zinc/12/30/61/396123061.db2.gz KADXUSLSNZCQPB-KBPBESRZSA-N 1 2 304.398 0.983 50 0 DCAALO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@H+]1Cc1nnnn1C1CC1 ZINC000071880452 396123064 /nfs/dbraw/zinc/12/30/64/396123064.db2.gz KADXUSLSNZCQPB-KBPBESRZSA-N 1 2 304.398 0.983 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(CC(=O)NCc2ccco2)CC1 ZINC000069453998 396078842 /nfs/dbraw/zinc/07/88/42/396078842.db2.gz SNTKWKCJRWWSRB-UHFFFAOYSA-N 1 2 317.393 0.447 50 0 DCAALO C[C@@H](c1nc(C2CC2)no1)N1CC[NH+](CCn2cncn2)CC1 ZINC000069438053 396078877 /nfs/dbraw/zinc/07/88/77/396078877.db2.gz PXHYWYYTHWFKOZ-LBPRGKRZSA-N 1 2 317.397 0.917 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)c2cccnc2N(C)C)CC1 ZINC000069530344 396082163 /nfs/dbraw/zinc/08/21/63/396082163.db2.gz TVLMBVDJDQOLSK-UHFFFAOYSA-N 1 2 319.409 0.042 50 0 DCAALO C[C@H](C(=O)NC(N)=O)[N@@H+]1CCCN(C(=O)CC2CCCC2)CC1 ZINC000069615899 396084656 /nfs/dbraw/zinc/08/46/56/396084656.db2.gz GYHSTQQDJORDOO-GFCCVEGCSA-N 1 2 324.425 0.684 50 0 DCAALO C[C@H](C(=O)NC(N)=O)[N@H+]1CCCN(C(=O)CC2CCCC2)CC1 ZINC000069615899 396084659 /nfs/dbraw/zinc/08/46/59/396084659.db2.gz GYHSTQQDJORDOO-GFCCVEGCSA-N 1 2 324.425 0.684 50 0 DCAALO C[C@H](C(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1)n1ccnc1 ZINC000069621799 396084721 /nfs/dbraw/zinc/08/47/21/396084721.db2.gz DOFDCYINMVCMSG-CQSZACIVSA-N 1 2 316.409 0.912 50 0 DCAALO C[C@H](C(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1)n1ccnc1 ZINC000069621799 396084724 /nfs/dbraw/zinc/08/47/24/396084724.db2.gz DOFDCYINMVCMSG-CQSZACIVSA-N 1 2 316.409 0.912 50 0 DCAALO COc1ncccc1CN1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC000176454494 396155969 /nfs/dbraw/zinc/15/59/69/396155969.db2.gz SFHNYWLFDZINMC-CYBMUJFWSA-N 1 2 318.421 0.875 50 0 DCAALO CCc1nsc(N2CCC[N@H+](CC(=O)NC3CC3)CC2)n1 ZINC000076185000 396197660 /nfs/dbraw/zinc/19/76/60/396197660.db2.gz ZVEXHZYOKKEGTG-UHFFFAOYSA-N 1 2 309.439 0.891 50 0 DCAALO CCc1nsc(N2CCC[N@@H+](CC(=O)NC3CC3)CC2)n1 ZINC000076185000 396197664 /nfs/dbraw/zinc/19/76/64/396197664.db2.gz ZVEXHZYOKKEGTG-UHFFFAOYSA-N 1 2 309.439 0.891 50 0 DCAALO CCOC(=O)NCCNC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000078602590 396248963 /nfs/dbraw/zinc/24/89/63/396248963.db2.gz GRLKRJHUADULLI-UHFFFAOYSA-N 1 2 321.381 0.659 50 0 DCAALO CCc1cnc(CN(C(C)=O)[C@@H]2CC[N@@H+]([C@@H]3CCOC3=O)C2)o1 ZINC000078892299 396255964 /nfs/dbraw/zinc/25/59/64/396255964.db2.gz CXWGGNKRUDIKNM-TZMCWYRMSA-N 1 2 321.377 0.975 50 0 DCAALO CCc1cnc(CN(C(C)=O)[C@@H]2CC[N@H+]([C@@H]3CCOC3=O)C2)o1 ZINC000078892299 396255966 /nfs/dbraw/zinc/25/59/66/396255966.db2.gz CXWGGNKRUDIKNM-TZMCWYRMSA-N 1 2 321.377 0.975 50 0 DCAALO Cn1cnnc1Sc1ccc(C[N@@H+]2CCOC[C@@H](O)C2)o1 ZINC000077452854 396222760 /nfs/dbraw/zinc/22/27/60/396222760.db2.gz MCKQZKQNDGQEHK-JTQLQIEISA-N 1 2 310.379 0.752 50 0 DCAALO Cn1cnnc1Sc1ccc(C[N@H+]2CCOC[C@@H](O)C2)o1 ZINC000077452854 396222764 /nfs/dbraw/zinc/22/27/64/396222764.db2.gz MCKQZKQNDGQEHK-JTQLQIEISA-N 1 2 310.379 0.752 50 0 DCAALO O=C(c1ccc2c(c1)CCC2)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1 ZINC000584889522 396633183 /nfs/dbraw/zinc/63/31/83/396633183.db2.gz CODGFOQCPBJKPC-IRXDYDNUSA-N 1 2 316.401 0.693 50 0 DCAALO O=C(C1CC1)N1CCC(Nc2cc(NCCO)[nH+]cn2)CC1 ZINC000584894983 396634926 /nfs/dbraw/zinc/63/49/26/396634926.db2.gz GVVGMKWNPJJKII-UHFFFAOYSA-N 1 2 305.382 0.694 50 0 DCAALO O=C(C1CC1)N1CCC(Nc2cc(NCCO)nc[nH+]2)CC1 ZINC000584894983 396634929 /nfs/dbraw/zinc/63/49/29/396634929.db2.gz GVVGMKWNPJJKII-UHFFFAOYSA-N 1 2 305.382 0.694 50 0 DCAALO CCOC(=O)c1ccc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc1 ZINC000000081670 415125108 /nfs/dbraw/zinc/12/51/08/415125108.db2.gz DYCSYFGMOVSWAT-GFCCVEGCSA-N 1 2 305.334 0.280 50 0 DCAALO CCN1C(=O)C[C@@H]([NH+]2CCN(c3cccc(OC)c3)CC2)C1=O ZINC000004450934 415128741 /nfs/dbraw/zinc/12/87/41/415128741.db2.gz YKACTZMSSLXTAJ-OAHLLOKOSA-N 1 2 317.389 0.965 50 0 DCAALO COc1ccc(S(=O)(=O)NCCn2cc[nH+]c2)cc1OC ZINC000025673327 415166468 /nfs/dbraw/zinc/16/64/68/415166468.db2.gz SPBREVOOGCUVMS-UHFFFAOYSA-N 1 2 311.363 0.879 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)CCN1CCSC1=O ZINC000044940444 415234324 /nfs/dbraw/zinc/23/43/24/415234324.db2.gz HPVGEMHWSXVMNO-LLVKDONJSA-N 1 2 301.412 0.382 50 0 DCAALO C[C@@H](C(=O)NCc1ccc(N2CCCC2)[nH+]c1)S(C)(=O)=O ZINC000044936827 415235527 /nfs/dbraw/zinc/23/55/27/415235527.db2.gz QPCXRRWIGAVGBJ-NSHDSACASA-N 1 2 311.407 0.731 50 0 DCAALO COCCN1C[C@@H](C(=O)NCc2cc[nH+]c(N(C)C)c2)CC1=O ZINC000047539785 415272846 /nfs/dbraw/zinc/27/28/46/415272846.db2.gz JDTWVFVFQZIPSP-ZDUSSCGKSA-N 1 2 320.393 0.259 50 0 DCAALO CCN(CC)S(=O)(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000044895832 415231689 /nfs/dbraw/zinc/23/16/89/415231689.db2.gz ZSHKKIDDQCBFCI-UHFFFAOYSA-N 1 2 312.439 0.786 50 0 DCAALO C[C@H](C(N)=O)[N@H+](C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057910244 415339051 /nfs/dbraw/zinc/33/90/51/415339051.db2.gz KWOXQSWILDNSIA-LLVKDONJSA-N 1 2 314.407 0.665 50 0 DCAALO C[C@H](C(N)=O)[N@@H+](C)CCCOc1cccc(S(C)(=O)=O)c1 ZINC000057910244 415339057 /nfs/dbraw/zinc/33/90/57/415339057.db2.gz KWOXQSWILDNSIA-LLVKDONJSA-N 1 2 314.407 0.665 50 0 DCAALO C[N@@H+]1Cc2ccccc2C[C@@H]1C(=O)NCc1nnc2n1CCC2 ZINC000095374292 415559982 /nfs/dbraw/zinc/55/99/82/415559982.db2.gz HLZQWEZBCDHZLA-CQSZACIVSA-N 1 2 311.389 0.897 50 0 DCAALO C[N@H+]1Cc2ccccc2C[C@@H]1C(=O)NCc1nnc2n1CCC2 ZINC000095374292 415559985 /nfs/dbraw/zinc/55/99/85/415559985.db2.gz HLZQWEZBCDHZLA-CQSZACIVSA-N 1 2 311.389 0.897 50 0 DCAALO CN(C1CCN(c2[nH+]cnc3c2cnn3C)CC1)S(C)(=O)=O ZINC000097160172 415585253 /nfs/dbraw/zinc/58/52/53/415585253.db2.gz AFYHSMGAIKRRSD-UHFFFAOYSA-N 1 2 324.410 0.224 50 0 DCAALO Cc1nc2c(c(=O)[nH]1)CN(C(=O)C[N@@H+](C)Cc1ccccn1)C2 ZINC000299755102 416064090 /nfs/dbraw/zinc/06/40/90/416064090.db2.gz BPCZAFQHAQSXPO-UHFFFAOYSA-N 1 2 313.361 0.860 50 0 DCAALO Cc1nc2c(c(=O)[nH]1)CN(C(=O)C[N@H+](C)Cc1ccccn1)C2 ZINC000299755102 416064093 /nfs/dbraw/zinc/06/40/93/416064093.db2.gz BPCZAFQHAQSXPO-UHFFFAOYSA-N 1 2 313.361 0.860 50 0 DCAALO Nc1cc(N2CCn3nc(CNc4cnccn4)cc3C2)[nH+]cn1 ZINC000299784540 416066719 /nfs/dbraw/zinc/06/67/19/416066719.db2.gz IEMHHFVXNWYBOQ-UHFFFAOYSA-N 1 2 323.364 0.678 50 0 DCAALO COCCn1c[nH+]cc1CNC(=O)c1cc(C(C)C)nc(N)n1 ZINC000299782265 416067057 /nfs/dbraw/zinc/06/70/57/416067057.db2.gz MXWHEGDUECMTNN-UHFFFAOYSA-N 1 2 318.381 0.955 50 0 DCAALO COCC(=O)NCc1cc2n(n1)CCN(Cc1[nH]cc(C)[nH+]1)C2 ZINC000299799282 416070923 /nfs/dbraw/zinc/07/09/23/416070923.db2.gz QVQNTESMVFPRIF-UHFFFAOYSA-N 1 2 318.381 0.193 50 0 DCAALO CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCCn2nc(C)cc2C1 ZINC000299802651 416071736 /nfs/dbraw/zinc/07/17/36/416071736.db2.gz UYVLFLIPSBSXGN-CQSZACIVSA-N 1 2 319.409 0.134 50 0 DCAALO CC[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCCn2nc(C)cc2C1 ZINC000299802651 416071739 /nfs/dbraw/zinc/07/17/39/416071739.db2.gz UYVLFLIPSBSXGN-CQSZACIVSA-N 1 2 319.409 0.134 50 0 DCAALO C[C@@H]1CN(C(=O)[C@H]2CCC[N@@H+]2C2CC2)CCS(=O)(=O)C1 ZINC000330224158 416198349 /nfs/dbraw/zinc/19/83/49/416198349.db2.gz NNGIBPFYYWNXSQ-DGCLKSJQSA-N 1 2 300.424 0.506 50 0 DCAALO C[C@@H]1CN(C(=O)[C@H]2CCC[N@H+]2C2CC2)CCS(=O)(=O)C1 ZINC000330224158 416198352 /nfs/dbraw/zinc/19/83/52/416198352.db2.gz NNGIBPFYYWNXSQ-DGCLKSJQSA-N 1 2 300.424 0.506 50 0 DCAALO Cc1nc(NCCSc2nnnn2C)cc([C@H]2CCOC2)[nH+]1 ZINC000426698171 416781971 /nfs/dbraw/zinc/78/19/71/416781971.db2.gz DPJCWSWDUUYKJE-JTQLQIEISA-N 1 2 321.410 1.017 50 0 DCAALO OC[C@@]1([NH2+]Cc2nnnn2C2CC2)COc2ccccc2C1 ZINC000528649477 417374759 /nfs/dbraw/zinc/37/47/59/417374759.db2.gz IQSFLAZDYGYIOZ-OAHLLOKOSA-N 1 2 301.350 0.464 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(Cc2nc(C3CC3)nn2C)CC1 ZINC000645799975 417797461 /nfs/dbraw/zinc/79/74/61/417797461.db2.gz XTPMLIGDGPCUSJ-UHFFFAOYSA-N 1 2 315.425 0.744 50 0 DCAALO CCN1C(=O)C[C@H]([NH+]2CCN(c3nc(C)cc(C)n3)CC2)C1=O ZINC000019890294 279249603 /nfs/dbraw/zinc/24/96/03/279249603.db2.gz ONAQCFPXMLAQNP-ZDUSSCGKSA-N 1 2 317.393 0.363 50 0 DCAALO O=C(N1CCN(c2nc[nH]n2)CC1)C1(Cn2cc[nH+]c2)CC1 ZINC000299761331 334257931 /nfs/dbraw/zinc/25/79/31/334257931.db2.gz VBXQHYKOZBMQML-UHFFFAOYSA-N 1 2 301.354 0.130 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)c2ccccc2-n2cnnc2)C1 ZINC000534590845 334294406 /nfs/dbraw/zinc/29/44/06/334294406.db2.gz LPZZDBCETGDAAC-GFCCVEGCSA-N 1 2 301.350 0.328 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)c2ccccc2-n2cnnc2)C1 ZINC000534590845 334294408 /nfs/dbraw/zinc/29/44/08/334294408.db2.gz LPZZDBCETGDAAC-GFCCVEGCSA-N 1 2 301.350 0.328 50 0 DCAALO CC1(CCCCO[NH+]=C(N)CN2CCOCC2)OCCO1 ZINC000408525025 527921102 /nfs/dbraw/zinc/92/11/02/527921102.db2.gz HSRMMHXLXDTNJB-UHFFFAOYSA-N 1 2 301.387 0.750 50 0 DCAALO CSc1nnc(CN(C)C[C@H](O)C[NH+]2CCOCC2)s1 ZINC000083246004 545697571 /nfs/dbraw/zinc/69/75/71/545697571.db2.gz JNFRHZSKCLTXOP-JTQLQIEISA-N 1 2 318.468 0.385 50 0 DCAALO Cn1c2c([nH+]c1C1CC1)CN(C[C@H](O)Cn1cccn1)CC2 ZINC000084310827 545700251 /nfs/dbraw/zinc/70/02/51/545700251.db2.gz XHDHMUZWNZLFKY-ZDUSSCGKSA-N 1 2 301.394 0.913 50 0 DCAALO Cn1c2c(nc1C1CC1)C[N@@H+](C[C@H](O)Cn1cccn1)CC2 ZINC000084310827 545700260 /nfs/dbraw/zinc/70/02/60/545700260.db2.gz XHDHMUZWNZLFKY-ZDUSSCGKSA-N 1 2 301.394 0.913 50 0 DCAALO Cn1c2c(nc1C1CC1)C[N@H+](C[C@H](O)Cn1cccn1)CC2 ZINC000084310827 545700265 /nfs/dbraw/zinc/70/02/65/545700265.db2.gz XHDHMUZWNZLFKY-ZDUSSCGKSA-N 1 2 301.394 0.913 50 0 DCAALO Cc1ccc(C)c(S(=O)(=O)N2CC[N@@H+](C)[C@@H](CCO)C2)c1 ZINC000670433738 547088221 /nfs/dbraw/zinc/08/82/21/547088221.db2.gz HVOQTMPOYXIGKQ-AWEZNQCLSA-N 1 2 312.435 0.991 50 0 DCAALO Cc1ccc(C)c(S(=O)(=O)N2CC[N@H+](C)[C@@H](CCO)C2)c1 ZINC000670433738 547088226 /nfs/dbraw/zinc/08/82/26/547088226.db2.gz HVOQTMPOYXIGKQ-AWEZNQCLSA-N 1 2 312.435 0.991 50 0 DCAALO C[C@@H](C(=O)N1CCC(c2nnc[nH]2)CC1)N1CC[NH+](C)CC1 ZINC000426651996 661690281 /nfs/dbraw/zinc/69/02/81/661690281.db2.gz NEHIPDHEQMFYDG-LBPRGKRZSA-N 1 2 306.414 0.147 50 0 DCAALO C[N@@H+]1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC001704331970 1179976000 /nfs/dbraw/zinc/97/60/00/1179976000.db2.gz WBJWDEBBHMLLGJ-YPMHNXCESA-N 1 2 314.382 0.777 50 0 DCAALO C[N@H+]1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC001704331970 1179976004 /nfs/dbraw/zinc/97/60/04/1179976004.db2.gz WBJWDEBBHMLLGJ-YPMHNXCESA-N 1 2 314.382 0.777 50 0 DCAALO Cc1cc(C[C@@H]2CN(C(=O)Cn3cc[nH+]c3C)C[C@@H]2O)n[nH]1 ZINC001704355623 1179984419 /nfs/dbraw/zinc/98/44/19/1179984419.db2.gz UNTZSGFDPDBOHX-OCCSQVGLSA-N 1 2 303.366 0.285 50 0 DCAALO CNC(=O)c1ccc(S(=O)(=O)NCCc2[nH]cc[nH+]2)cc1 ZINC000141506839 1180022801 /nfs/dbraw/zinc/02/28/01/1180022801.db2.gz BRIXDMTZEWTMQW-UHFFFAOYSA-N 1 2 308.363 0.290 50 0 DCAALO CCN(CC[NH+]1CCOCC1)c1cncc(C(=O)N(C)C)n1 ZINC001529113393 1014499607 /nfs/dbraw/zinc/49/96/07/1014499607.db2.gz XYPJIVKJUSCQLN-UHFFFAOYSA-N 1 2 307.398 0.337 50 0 DCAALO CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)Nc1c2c(nn1C)CSC2 ZINC001529169001 1014510834 /nfs/dbraw/zinc/51/08/34/1014510834.db2.gz PSPKYOBNVNIGNG-NSHDSACASA-N 1 2 323.422 0.316 50 0 DCAALO CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)Nc1c2c(nn1C)CSC2 ZINC001529169001 1014510839 /nfs/dbraw/zinc/51/08/39/1014510839.db2.gz PSPKYOBNVNIGNG-NSHDSACASA-N 1 2 323.422 0.316 50 0 DCAALO Cn1ccnc1-c1ccc(NC[C@@H]2CN(C)CC[N@@H+]2C)nn1 ZINC001506417779 1017262656 /nfs/dbraw/zinc/26/26/56/1017262656.db2.gz LDMZJMQXSBFDPZ-GFCCVEGCSA-N 1 2 301.398 0.535 50 0 DCAALO Cn1ccnc1-c1ccc(NC[C@@H]2CN(C)CC[N@H+]2C)nn1 ZINC001506417779 1017262669 /nfs/dbraw/zinc/26/26/69/1017262669.db2.gz LDMZJMQXSBFDPZ-GFCCVEGCSA-N 1 2 301.398 0.535 50 0 DCAALO CS(=O)(=O)NCC[N@@H+]1CCO[C@@]2(CCc3ccccc32)C1 ZINC000095435455 185364590 /nfs/dbraw/zinc/36/45/90/185364590.db2.gz OZJAWJUCVJCOTJ-HNNXBMFYSA-N 1 2 310.419 0.710 50 0 DCAALO CS(=O)(=O)NCC[N@H+]1CCO[C@@]2(CCc3ccccc32)C1 ZINC000095435455 185364591 /nfs/dbraw/zinc/36/45/91/185364591.db2.gz OZJAWJUCVJCOTJ-HNNXBMFYSA-N 1 2 310.419 0.710 50 0 DCAALO CCNC(=O)C[NH+]1CCN(Cc2cnc(SC)nc2)CC1 ZINC000072126395 191042162 /nfs/dbraw/zinc/04/21/62/191042162.db2.gz FLUNXQFJWIZTJV-UHFFFAOYSA-N 1 2 309.439 0.452 50 0 DCAALO CC(C)Cc1noc(CN(C)C(=O)c2cn3c(n2)C[NH2+]CC3)n1 ZINC000072161824 191062737 /nfs/dbraw/zinc/06/27/37/191062737.db2.gz WGOGZCFASORFOU-UHFFFAOYSA-N 1 2 318.381 0.840 50 0 DCAALO OC[C@H]1CCCN1c1cc(NCCN2CCOCC2)nc[nH+]1 ZINC000072275968 191097104 /nfs/dbraw/zinc/09/71/04/191097104.db2.gz RVDHQUAJQVMYKP-CYBMUJFWSA-N 1 2 307.398 0.182 50 0 DCAALO O=C(CS(=O)(=O)C1CCCC1)N[C@H]1CCc2[nH+]ccn2C1 ZINC000072278631 191100567 /nfs/dbraw/zinc/10/05/67/191100567.db2.gz MYFGNCCLOLHDGQ-NSHDSACASA-N 1 2 311.407 0.672 50 0 DCAALO CC1(C)C(=O)NCCN1C(=O)C[N@@H+]1CCc2sccc2C1 ZINC000084668197 545703108 /nfs/dbraw/zinc/70/31/08/545703108.db2.gz NSSMNHCBHUNPRO-UHFFFAOYSA-N 1 2 307.419 0.843 50 0 DCAALO CC1(C)C(=O)NCCN1C(=O)C[N@H+]1CCc2sccc2C1 ZINC000084668197 545703114 /nfs/dbraw/zinc/70/31/14/545703114.db2.gz NSSMNHCBHUNPRO-UHFFFAOYSA-N 1 2 307.419 0.843 50 0 DCAALO C[N@H+](CC(=O)N1CC[C@@]2(C1)CCCNC2=O)Cc1cccnc1 ZINC000091664120 193087148 /nfs/dbraw/zinc/08/71/48/193087148.db2.gz YVSKFWDEWATLOO-QGZVFWFLSA-N 1 2 316.405 0.642 50 0 DCAALO C[N@@H+](CC(=O)N1CC[C@@]2(C1)CCCNC2=O)Cc1cccnc1 ZINC000091664120 193087149 /nfs/dbraw/zinc/08/71/49/193087149.db2.gz YVSKFWDEWATLOO-QGZVFWFLSA-N 1 2 316.405 0.642 50 0 DCAALO COCCn1cc[nH+]c1C1CCN(S(=O)(=O)N(C)C)CC1 ZINC000091707880 193095379 /nfs/dbraw/zinc/09/53/79/193095379.db2.gz SSKCKLXOKIJULO-UHFFFAOYSA-N 1 2 316.427 0.515 50 0 DCAALO CCCNc1ncc(C[N@@H+]2CCN(C(C)=O)C[C@@H](O)C2)cn1 ZINC000091770306 193104408 /nfs/dbraw/zinc/10/44/08/193104408.db2.gz DRTOWZMDIMRTRQ-AWEZNQCLSA-N 1 2 307.398 0.324 50 0 DCAALO CCCNc1ncc(C[N@H+]2CCN(C(C)=O)C[C@@H](O)C2)cn1 ZINC000091770306 193104409 /nfs/dbraw/zinc/10/44/09/193104409.db2.gz DRTOWZMDIMRTRQ-AWEZNQCLSA-N 1 2 307.398 0.324 50 0 DCAALO COCC[NH+]1CCN(C(=O)c2cnc(NC(C)C)nc2)CC1 ZINC000096152681 193554406 /nfs/dbraw/zinc/55/44/06/193554406.db2.gz HQTSVTLCXQPETA-UHFFFAOYSA-N 1 2 307.398 0.701 50 0 DCAALO COc1ccccc1C1=NO[C@@H](C(=O)N2CC[NH+](C)CC2)C1 ZINC000021778839 182288342 /nfs/dbraw/zinc/28/83/42/182288342.db2.gz NBSSCKBILKSZMN-OAHLLOKOSA-N 1 2 303.362 0.962 50 0 DCAALO CC(C)Nc1nc(NCC[NH+]2CCOCC2)nc2c1cnn2C ZINC000021929663 182299244 /nfs/dbraw/zinc/29/92/44/182299244.db2.gz IUSILUOTNIDPFD-UHFFFAOYSA-N 1 2 319.413 0.928 50 0 DCAALO O=S(=O)(N1CCCCC1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000022843989 182337011 /nfs/dbraw/zinc/33/70/11/182337011.db2.gz PWBJPKGHPWKQBW-UHFFFAOYSA-N 1 2 324.450 0.930 50 0 DCAALO C[C@@H](C(=O)NC1CCCCC1)N1CC[NH+](CC(=O)N(C)C)CC1 ZINC000023289383 182356708 /nfs/dbraw/zinc/35/67/08/182356708.db2.gz AXRQBILHHYCTNK-AWEZNQCLSA-N 1 2 324.469 0.530 50 0 DCAALO C[C@@H](C(=O)NC1CCCCC1)[NH+]1CCN(CC(=O)N(C)C)CC1 ZINC000023289383 182356709 /nfs/dbraw/zinc/35/67/09/182356709.db2.gz AXRQBILHHYCTNK-AWEZNQCLSA-N 1 2 324.469 0.530 50 0 DCAALO CCS(=O)(=O)N1CCC([NH2+]CC(=O)OC(C)(C)C)CC1 ZINC000098113880 193786876 /nfs/dbraw/zinc/78/68/76/193786876.db2.gz NDKUZFNQRXBRHA-UHFFFAOYSA-N 1 2 306.428 0.732 50 0 DCAALO C[C@@H]1Cc2ccccc2N1C(=O)C[NH2+][C@H]1C=CS(=O)(=O)C1 ZINC000058163974 184083303 /nfs/dbraw/zinc/08/33/03/184083303.db2.gz SZUWOVFFWVTLJS-YPMHNXCESA-N 1 2 306.387 0.865 50 0 DCAALO CCN(CC)S(=O)(=O)NC[C@H](C)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000058328858 184105718 /nfs/dbraw/zinc/10/57/18/184105718.db2.gz YDZVLMYBGIWPJM-YNEHKIRRSA-N 1 2 307.460 0.660 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)NCc2ccc(C)n2C)CC1 ZINC000065428648 184343462 /nfs/dbraw/zinc/34/34/62/184343462.db2.gz KMKSFSJSIWMAIC-UHFFFAOYSA-N 1 2 321.425 0.297 50 0 DCAALO CC(=O)N(C)[C@H](C)C1=CC[N@H+](CC(=O)Nc2cnccn2)CC1 ZINC000065461307 184348995 /nfs/dbraw/zinc/34/89/95/184348995.db2.gz MIPKTSJTDNVAOD-GFCCVEGCSA-N 1 2 317.393 0.914 50 0 DCAALO CC(=O)N(C)[C@H](C)C1=CC[N@@H+](CC(=O)Nc2cnccn2)CC1 ZINC000065461307 184348996 /nfs/dbraw/zinc/34/89/96/184348996.db2.gz MIPKTSJTDNVAOD-GFCCVEGCSA-N 1 2 317.393 0.914 50 0 DCAALO O=C(Cn1c(=O)cnc2ccccc21)N[C@H]1CCc2[nH+]ccn2C1 ZINC000065463143 184349784 /nfs/dbraw/zinc/34/97/84/184349784.db2.gz OXCUFEBYEZVWKU-LBPRGKRZSA-N 1 2 323.356 0.724 50 0 DCAALO OC[C@H]1CCCN1c1cc(NCCC2(O)CCOCC2)[nH+]cn1 ZINC000286525726 219036719 /nfs/dbraw/zinc/03/67/19/219036719.db2.gz ZYYPGOULPLMXRD-CYBMUJFWSA-N 1 2 322.409 0.781 50 0 DCAALO OC[C@H]1CCCN1c1cc(NCCC2(O)CCOCC2)nc[nH+]1 ZINC000286525726 219036722 /nfs/dbraw/zinc/03/67/22/219036722.db2.gz ZYYPGOULPLMXRD-CYBMUJFWSA-N 1 2 322.409 0.781 50 0 DCAALO COCCn1cc[nH+]c1CN1CCC(NS(C)(=O)=O)CC1 ZINC000216516080 257273205 /nfs/dbraw/zinc/27/32/05/257273205.db2.gz VDCPWHMWJIXENY-UHFFFAOYSA-N 1 2 316.427 0.043 50 0 DCAALO CCn1cc[nH+]c1CN1CCN(CCCS(C)(=O)=O)CC1 ZINC000069597619 184822006 /nfs/dbraw/zinc/82/20/06/184822006.db2.gz YJIFCVRYVZGLGF-UHFFFAOYSA-N 1 2 314.455 0.455 50 0 DCAALO CC[C@H](C)NC(=O)Cn1ncc2c1nc[nH+]c2N1CCOCC1 ZINC000065295079 134820996 /nfs/dbraw/zinc/82/09/96/134820996.db2.gz RDKPZNDGUUZYQY-NSHDSACASA-N 1 2 318.381 0.578 50 0 DCAALO O=C(Cn1c2ccccc2[nH+]c1NCCO)NC[C@H]1CCCO1 ZINC000012546582 395687708 /nfs/dbraw/zinc/68/77/08/395687708.db2.gz LKPBAAYEESTZDX-GFCCVEGCSA-N 1 2 318.377 0.736 50 0 DCAALO C[N@H+](CC(=O)N[C@]1(C)CCS(=O)(=O)C1)Cc1ccccc1 ZINC000012780341 395688026 /nfs/dbraw/zinc/68/80/26/395688026.db2.gz RUZKDSGDBBFTLE-OAHLLOKOSA-N 1 2 310.419 0.812 50 0 DCAALO C[N@@H+](CC(=O)N[C@]1(C)CCS(=O)(=O)C1)Cc1ccccc1 ZINC000012780341 395688027 /nfs/dbraw/zinc/68/80/27/395688027.db2.gz RUZKDSGDBBFTLE-OAHLLOKOSA-N 1 2 310.419 0.812 50 0 DCAALO CC(C)CNC(=O)C[NH+]1CCN(c2ncccc2C(N)=O)CC1 ZINC000022977255 395692159 /nfs/dbraw/zinc/69/21/59/395692159.db2.gz YSPCLQQANZXMEN-UHFFFAOYSA-N 1 2 319.409 0.075 50 0 DCAALO NC(=O)C1CC[NH+](Cc2nnnn2Cc2ccccc2)CC1 ZINC000000413437 395680276 /nfs/dbraw/zinc/68/02/76/395680276.db2.gz HEYALVNFQMCIME-UHFFFAOYSA-N 1 2 300.366 0.419 50 0 DCAALO COC(=O)Cn1c2ccccc2n(CC[NH+]2CCOCC2)c1=N ZINC000001822121 395681113 /nfs/dbraw/zinc/68/11/13/395681113.db2.gz SQMXFODMVWYJRA-UHFFFAOYSA-N 1 2 318.377 0.427 50 0 DCAALO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000008093638 395684008 /nfs/dbraw/zinc/68/40/08/395684008.db2.gz ZMJZKWWJKOSCLH-SECBINFHSA-N 1 2 310.329 0.540 50 0 DCAALO CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000008093638 395684009 /nfs/dbraw/zinc/68/40/09/395684009.db2.gz ZMJZKWWJKOSCLH-SECBINFHSA-N 1 2 310.329 0.540 50 0 DCAALO O=S(=O)(C1CC1)N1CC[NH+](C[C@H](O)c2ccco2)CC1 ZINC000085467168 395700864 /nfs/dbraw/zinc/70/08/64/395700864.db2.gz LHPOGWNRRUDSON-LBPRGKRZSA-N 1 2 300.380 0.423 50 0 DCAALO O=S(=O)(c1cccs1)N1CC[NH+](C[C@@H](O)C2CC2)CC1 ZINC000085466991 395701239 /nfs/dbraw/zinc/70/12/39/395701239.db2.gz LCQDTENRUHGVGS-GFCCVEGCSA-N 1 2 316.448 0.825 50 0 DCAALO Cc1nn(C)c2ncc(C(=O)NCC[NH+]3CCOCC3)cc12 ZINC000032656328 395711967 /nfs/dbraw/zinc/71/19/67/395711967.db2.gz HVCXZRBSGQALGP-UHFFFAOYSA-N 1 2 303.366 0.339 50 0 DCAALO C[C@@H](c1nc(N)nc(N(C)C)n1)[NH+]1CCC2(CC1)OCCO2 ZINC000032825297 395713926 /nfs/dbraw/zinc/71/39/26/395713926.db2.gz LJKCVTFCOIONMZ-JTQLQIEISA-N 1 2 308.386 0.420 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1 ZINC000036359395 395723233 /nfs/dbraw/zinc/72/32/33/395723233.db2.gz NNCFMYZPUQMKSB-UHFFFAOYSA-N 1 2 306.391 0.808 50 0 DCAALO CNC(=O)NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000036390267 395723350 /nfs/dbraw/zinc/72/33/50/395723350.db2.gz XDQZJFALWUYOLC-UHFFFAOYSA-N 1 2 306.366 0.273 50 0 DCAALO O=C(CN1CC[NH+](C[C@@H](O)c2ccccc2F)CC1)NC1CC1 ZINC000028914654 395696436 /nfs/dbraw/zinc/69/64/36/395696436.db2.gz DTCVIZOSZSFGHH-MRXNPFEDSA-N 1 2 321.396 0.755 50 0 DCAALO Cc1nc2ccccc2c(=O)n1C[C@@H](O)C[NH+]1CCOCC1 ZINC000028920519 395696446 /nfs/dbraw/zinc/69/64/46/395696446.db2.gz KBKRTEUREGNSIL-ZDUSSCGKSA-N 1 2 303.362 0.398 50 0 DCAALO CS(=O)(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000038589176 395732588 /nfs/dbraw/zinc/73/25/88/395732588.db2.gz AMLDBPKLZXFQCG-UHFFFAOYSA-N 1 2 301.387 0.497 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)[C@@H]1CC(=O)N(CC3CC3)C1)C2 ZINC000097198462 395755644 /nfs/dbraw/zinc/75/56/44/395755644.db2.gz AJSGJWIFTAPWFM-ZIAGYGMSSA-N 1 2 316.405 0.881 50 0 DCAALO CC[C@]1(C)NC(=O)N(CC(=O)N[C@H]2CCc3[nH+]ccn3C2)C1=O ZINC000097198260 395755663 /nfs/dbraw/zinc/75/56/63/395755663.db2.gz HNDPZBCLRNXFEV-BONVTDFDSA-N 1 2 319.365 0.035 50 0 DCAALO NC(=O)[C@H](Nc1[nH+]cnc2c1cnn2CCO)c1ccccc1 ZINC000097200241 395755671 /nfs/dbraw/zinc/75/56/71/395755671.db2.gz AYRDHVNHULGLNU-GFCCVEGCSA-N 1 2 312.333 0.457 50 0 DCAALO CC[C@]1(C)NC(=O)N(CC(=O)N[C@@H]2CCc3[nH+]ccn3C2)C1=O ZINC000097198258 395755685 /nfs/dbraw/zinc/75/56/85/395755685.db2.gz HNDPZBCLRNXFEV-BMIGLBTASA-N 1 2 319.365 0.035 50 0 DCAALO Cn1cc(C(=O)N2CC[N@H+](Cc3ccoc3)C[C@@H](O)C2)cn1 ZINC000097323912 395756857 /nfs/dbraw/zinc/75/68/57/395756857.db2.gz DNZQEHSSVRLDTI-CQSZACIVSA-N 1 2 304.350 0.332 50 0 DCAALO Cn1cc(C(=O)N2CC[N@@H+](Cc3ccoc3)C[C@@H](O)C2)cn1 ZINC000097323912 395756859 /nfs/dbraw/zinc/75/68/59/395756859.db2.gz DNZQEHSSVRLDTI-CQSZACIVSA-N 1 2 304.350 0.332 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)CN2CCCC2=O)CC1 ZINC000047091765 395787600 /nfs/dbraw/zinc/78/76/00/395787600.db2.gz QAVJHBABGRFGBR-UHFFFAOYSA-N 1 2 320.393 0.558 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NS(=O)(=O)N1CCC[C@H](C)C1 ZINC000046035661 395769783 /nfs/dbraw/zinc/76/97/83/395769783.db2.gz QTOYWAZGNHJULI-STQMWFEESA-N 1 2 305.444 0.273 50 0 DCAALO COC(=O)[C@@H](CNC(=O)OC(C)(C)C)[N@@H+]1CC[C@@H](CO)C1 ZINC000225358785 395859087 /nfs/dbraw/zinc/85/90/87/395859087.db2.gz LJZFUCJMVFLCBI-GHMZBOCLSA-N 1 2 302.371 0.367 50 0 DCAALO COC(=O)[C@@H](CNC(=O)OC(C)(C)C)[N@H+]1CC[C@@H](CO)C1 ZINC000225358785 395859091 /nfs/dbraw/zinc/85/90/91/395859091.db2.gz LJZFUCJMVFLCBI-GHMZBOCLSA-N 1 2 302.371 0.367 50 0 DCAALO Nc1cnn(CC(=O)NC[C@H]2CCCN(c3cccc[nH+]3)C2)c1 ZINC000218933147 395843813 /nfs/dbraw/zinc/84/38/13/395843813.db2.gz QGTPDWOARGRGPQ-CYBMUJFWSA-N 1 2 314.393 0.893 50 0 DCAALO Cn1ncnc1CCNC(=O)[C@H](c1ccccc1F)[NH+](C)C ZINC000219056782 395844891 /nfs/dbraw/zinc/84/48/91/395844891.db2.gz WMZMLCTVNPZZEJ-AWEZNQCLSA-N 1 2 305.357 0.916 50 0 DCAALO CCO[C@H]1CN(C(=O)Cc2c[nH+]c3c(C)cccn23)C[C@@H]1O ZINC000220300771 395847849 /nfs/dbraw/zinc/84/78/49/395847849.db2.gz NSXZWPYGPQPPBN-KBPBESRZSA-N 1 2 303.362 0.793 50 0 DCAALO CN(C)c1cccc(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)c1 ZINC000220186843 395848065 /nfs/dbraw/zinc/84/80/65/395848065.db2.gz HEAZAJJNYBPBJZ-HOTGVXAUSA-N 1 2 319.405 0.270 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000047594669 395795807 /nfs/dbraw/zinc/79/58/07/395795807.db2.gz YDVPLEMHYLUCFF-NSHDSACASA-N 1 2 312.395 0.134 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[N@H+](CC(=O)N2CCCCCC2)C1 ZINC000052669129 395867292 /nfs/dbraw/zinc/86/72/92/395867292.db2.gz TYMQYAMQVQOXHL-CYBMUJFWSA-N 1 2 317.455 0.403 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[N@@H+](CC(=O)N2CCCCCC2)C1 ZINC000052669129 395867294 /nfs/dbraw/zinc/86/72/94/395867294.db2.gz TYMQYAMQVQOXHL-CYBMUJFWSA-N 1 2 317.455 0.403 50 0 DCAALO Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000227161598 395867844 /nfs/dbraw/zinc/86/78/44/395867844.db2.gz SNDXTYMGHJGKFG-UHFFFAOYSA-N 1 2 311.363 0.366 50 0 DCAALO COc1ccc(C[N@@H+]2CC[C@@H](NC(=O)c3cnccn3)C2)cn1 ZINC000065267314 395991011 /nfs/dbraw/zinc/99/10/11/395991011.db2.gz MPHKQUWYTYGUHT-CYBMUJFWSA-N 1 2 313.361 0.885 50 0 DCAALO COc1ccc(C[N@H+]2CC[C@@H](NC(=O)c3cnccn3)C2)cn1 ZINC000065267314 395991016 /nfs/dbraw/zinc/99/10/16/395991016.db2.gz MPHKQUWYTYGUHT-CYBMUJFWSA-N 1 2 313.361 0.885 50 0 DCAALO COc1ccc(C[N@@H+]2CC[C@@H](NS(=O)(=O)C3CC3)C2)cn1 ZINC000065267420 395991516 /nfs/dbraw/zinc/99/15/16/395991516.db2.gz KKGZOEVRUPRBFH-GFCCVEGCSA-N 1 2 311.407 0.746 50 0 DCAALO COc1ccc(C[N@H+]2CC[C@@H](NS(=O)(=O)C3CC3)C2)cn1 ZINC000065267420 395991518 /nfs/dbraw/zinc/99/15/18/395991518.db2.gz KKGZOEVRUPRBFH-GFCCVEGCSA-N 1 2 311.407 0.746 50 0 DCAALO CCn1ncnc1C[N@@H+]1CCC[C@H](n2cc(C(=O)OC)nn2)C1 ZINC000253432339 396028845 /nfs/dbraw/zinc/02/88/45/396028845.db2.gz JTCPSDLWKKPOCP-NSHDSACASA-N 1 2 319.369 0.513 50 0 DCAALO CCn1ncnc1C[N@H+]1CCC[C@H](n2cc(C(=O)OC)nn2)C1 ZINC000253432339 396028848 /nfs/dbraw/zinc/02/88/48/396028848.db2.gz JTCPSDLWKKPOCP-NSHDSACASA-N 1 2 319.369 0.513 50 0 DCAALO CCN(CCOCCO)C(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000253629979 396031317 /nfs/dbraw/zinc/03/13/17/396031317.db2.gz ICHBSGUVARPAFR-UHFFFAOYSA-N 1 2 304.350 0.738 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C[C@@H]1C(=O)[O-] ZINC000067726651 396031763 /nfs/dbraw/zinc/03/17/63/396031763.db2.gz QZDFUEOEUBRTCR-CYBMUJFWSA-N 1 2 314.345 0.918 50 0 DCAALO C[N@H+]1CCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C[C@@H]1C(=O)[O-] ZINC000067726651 396031764 /nfs/dbraw/zinc/03/17/64/396031764.db2.gz QZDFUEOEUBRTCR-CYBMUJFWSA-N 1 2 314.345 0.918 50 0 DCAALO Cc1noc([C@@H]2CCC[N@@H+](Cc3nc(N)nc(N(C)C)n3)C2)n1 ZINC000069705917 396088006 /nfs/dbraw/zinc/08/80/06/396088006.db2.gz HLBVRIMHVRYLAB-SNVBAGLBSA-N 1 2 318.385 0.591 50 0 DCAALO Cc1noc([C@@H]2CCC[N@H+](Cc3nc(N)nc(N(C)C)n3)C2)n1 ZINC000069705917 396088007 /nfs/dbraw/zinc/08/80/07/396088007.db2.gz HLBVRIMHVRYLAB-SNVBAGLBSA-N 1 2 318.385 0.591 50 0 DCAALO CC(C)c1[nH+]c2c(n1C)CCN(CCCNS(C)(=O)=O)C2 ZINC000069493334 396079988 /nfs/dbraw/zinc/07/99/88/396079988.db2.gz WIDMUWHQDGWEGD-UHFFFAOYSA-N 1 2 314.455 0.841 50 0 DCAALO Cc1nsc(N2CCC[N@@H+](CC(=O)N(C)C3CC3)CC2)n1 ZINC000075968060 396191110 /nfs/dbraw/zinc/19/11/10/396191110.db2.gz GVLAISWJBADDNF-UHFFFAOYSA-N 1 2 309.439 0.979 50 0 DCAALO Cc1nsc(N2CCC[N@H+](CC(=O)N(C)C3CC3)CC2)n1 ZINC000075968060 396191111 /nfs/dbraw/zinc/19/11/11/396191111.db2.gz GVLAISWJBADDNF-UHFFFAOYSA-N 1 2 309.439 0.979 50 0 DCAALO Cc1cc(OCC(=O)N2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)no1 ZINC000076053939 396195009 /nfs/dbraw/zinc/19/50/09/396195009.db2.gz QBFQAGYRNUJDKE-WCQYABFASA-N 1 2 309.366 0.541 50 0 DCAALO Cc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)sc1C ZINC000078876126 396256186 /nfs/dbraw/zinc/25/61/86/396256186.db2.gz MZSAZEAPHISQRA-UHFFFAOYSA-N 1 2 324.450 0.741 50 0 DCAALO COC(=O)c1cc(S(=O)(=O)N2CC[C@H](c3[nH]cc[nH+]3)C2)c[nH]1 ZINC000585135059 396641480 /nfs/dbraw/zinc/64/14/80/396641480.db2.gz VTLQAYCKPRNTOJ-VIFPVBQESA-N 1 2 324.362 0.703 50 0 DCAALO C[N@@H+]1CCO[C@H](CN(C(=O)[C@H]2CCCO2)c2nccs2)C1 ZINC000299754264 396714293 /nfs/dbraw/zinc/71/42/93/396714293.db2.gz VVJPWRNMYJPYQS-NWDGAFQWSA-N 1 2 311.407 0.986 50 0 DCAALO C[N@H+]1CCO[C@H](CN(C(=O)[C@H]2CCCO2)c2nccs2)C1 ZINC000299754264 396714298 /nfs/dbraw/zinc/71/42/98/396714298.db2.gz VVJPWRNMYJPYQS-NWDGAFQWSA-N 1 2 311.407 0.986 50 0 DCAALO CCn1c(C[N@@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000004225205 415128969 /nfs/dbraw/zinc/12/89/69/415128969.db2.gz ZQBVSWOJRYBZBV-LLVKDONJSA-N 1 2 319.409 0.828 50 0 DCAALO CCn1c(C[N@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000004225205 415128977 /nfs/dbraw/zinc/12/89/77/415128977.db2.gz ZQBVSWOJRYBZBV-LLVKDONJSA-N 1 2 319.409 0.828 50 0 DCAALO COc1cccc(CNC(=O)C[N@H+](C)CC(=O)NC(C)C)c1 ZINC000007794884 415144186 /nfs/dbraw/zinc/14/41/86/415144186.db2.gz NQRLVVMAEVKBNV-UHFFFAOYSA-N 1 2 307.394 0.768 50 0 DCAALO COc1cccc(CNC(=O)C[N@@H+](C)CC(=O)NC(C)C)c1 ZINC000007794884 415144190 /nfs/dbraw/zinc/14/41/90/415144190.db2.gz NQRLVVMAEVKBNV-UHFFFAOYSA-N 1 2 307.394 0.768 50 0 DCAALO Cc1cc(C(=O)NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)on1 ZINC000044911394 415232629 /nfs/dbraw/zinc/23/26/29/415232629.db2.gz PDLQHENTSJPSID-OLZOCXBDSA-N 1 2 309.366 0.450 50 0 DCAALO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)Cn2[nH]c(=O)ccc2=O)C1 ZINC000044952624 415237814 /nfs/dbraw/zinc/23/78/14/415237814.db2.gz VFDBBCALHWJBOJ-STQMWFEESA-N 1 2 322.409 0.433 50 0 DCAALO C[C@H](CNC(=O)Nc1ccc(N(C)C)nc1)[NH+]1CCOCC1 ZINC000044951562 415240604 /nfs/dbraw/zinc/24/06/04/415240604.db2.gz DLMQQRGECZWQEF-GFCCVEGCSA-N 1 2 307.398 0.990 50 0 DCAALO C[C@@H](C(=O)N1CC[NH+](Cc2ccncc2)CC1)n1cncn1 ZINC000045198511 415244894 /nfs/dbraw/zinc/24/48/94/415244894.db2.gz XMSNMCNAKDEXGL-ZDUSSCGKSA-N 1 2 300.366 0.579 50 0 DCAALO C[C@H](Oc1cccc(F)c1)C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000071829324 415411400 /nfs/dbraw/zinc/41/14/00/415411400.db2.gz KOPKWRPTBKFMKX-LBPRGKRZSA-N 1 2 323.368 0.613 50 0 DCAALO C[C@H](Oc1cccc(F)c1)C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000071829324 415411407 /nfs/dbraw/zinc/41/14/07/415411407.db2.gz KOPKWRPTBKFMKX-LBPRGKRZSA-N 1 2 323.368 0.613 50 0 DCAALO CCN(CC)c1nc(N2Cc3cnn(CCO)c3C2)cc(N)[nH+]1 ZINC000067675806 415380332 /nfs/dbraw/zinc/38/03/32/415380332.db2.gz SRKZECKUOJIJCX-UHFFFAOYSA-N 1 2 317.397 0.614 50 0 DCAALO CCN(CC)c1nc(N)cc(N2Cc3cnn(CCO)c3C2)[nH+]1 ZINC000067675806 415380341 /nfs/dbraw/zinc/38/03/41/415380341.db2.gz SRKZECKUOJIJCX-UHFFFAOYSA-N 1 2 317.397 0.614 50 0 DCAALO CCc1ncc(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)cn1 ZINC000095383872 415557968 /nfs/dbraw/zinc/55/79/68/415557968.db2.gz REFZZLIMHUULRX-CQSZACIVSA-N 1 2 304.394 0.976 50 0 DCAALO CN1CCC[C@H]([NH+]2CCN(C(=O)c3ccc(O)cc3)CC2)C1=O ZINC000095995307 415569665 /nfs/dbraw/zinc/56/96/65/415569665.db2.gz IDJIBYGRHWNEDH-HNNXBMFYSA-N 1 2 317.389 0.771 50 0 DCAALO CC(C)(CNC(=O)[C@H](C1CC1)[NH+]1CCCC1)S(C)(=O)=O ZINC000097135329 415584553 /nfs/dbraw/zinc/58/45/53/415584553.db2.gz UPSLDGCTIKBRGT-LBPRGKRZSA-N 1 2 302.440 0.800 50 0 DCAALO COc1cncc(N2CC[NH+](C[C@@H](O)C(F)(F)F)CC2)n1 ZINC000097141804 415586520 /nfs/dbraw/zinc/58/65/20/415586520.db2.gz CHXMJEZIIXIPHG-SECBINFHSA-N 1 2 306.288 0.530 50 0 DCAALO CCn1cnc2c(c1=O)CC[N@@H+]([C@@H]1CCN(C3CC3)C1=O)C2 ZINC000329177904 416155218 /nfs/dbraw/zinc/15/52/18/416155218.db2.gz MDMMJDCDLOTAQN-CQSZACIVSA-N 1 2 302.378 0.385 50 0 DCAALO CCn1cnc2c(c1=O)CC[N@H+]([C@@H]1CCN(C3CC3)C1=O)C2 ZINC000329177904 416155220 /nfs/dbraw/zinc/15/52/20/416155220.db2.gz MDMMJDCDLOTAQN-CQSZACIVSA-N 1 2 302.378 0.385 50 0 DCAALO C[C@H]1CN(c2nc3c(cnn3C)c(N)[nH+]2)C[C@]2(CCCOC2)O1 ZINC000253430034 416334740 /nfs/dbraw/zinc/33/47/40/416334740.db2.gz JNYUBIJOMMUVTB-BONVTDFDSA-N 1 2 318.381 0.720 50 0 DCAALO CCCn1ncnc1[C@H](C)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000534666271 334318927 /nfs/dbraw/zinc/31/89/27/334318927.db2.gz YBCATKLPWWTOOM-LBPRGKRZSA-N 1 2 309.414 0.976 50 0 DCAALO CN1C(=O)NC2(CC[NH+](Cc3cn(C(C)(C)C)nn3)CC2)C1=O ZINC000582453749 337055639 /nfs/dbraw/zinc/05/56/39/337055639.db2.gz ZGNKSZZZFGGLOW-UHFFFAOYSA-N 1 2 320.397 0.549 50 0 DCAALO CCOc1cnc(C(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)cn1 ZINC000189197291 545920850 /nfs/dbraw/zinc/92/08/50/545920850.db2.gz OOHFIDYVSKZZNC-GFCCVEGCSA-N 1 2 306.366 0.422 50 0 DCAALO COc1ccc2[nH]c(CCNC(=O)CCn3cnnn3)[nH+]c2c1 ZINC000215813255 545937826 /nfs/dbraw/zinc/93/78/26/545937826.db2.gz QPSOMEWNHBGCTR-UHFFFAOYSA-N 1 2 315.337 0.307 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC([N@@H+]3CC[C@H](CO)C3)C2)cc1 ZINC000670437943 547090639 /nfs/dbraw/zinc/09/06/39/547090639.db2.gz OMFNZAGWSVRVPO-ZDUSSCGKSA-N 1 2 310.419 0.682 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC([N@H+]3CC[C@H](CO)C3)C2)cc1 ZINC000670437943 547090646 /nfs/dbraw/zinc/09/06/46/547090646.db2.gz OMFNZAGWSVRVPO-ZDUSSCGKSA-N 1 2 310.419 0.682 50 0 DCAALO O=S(=O)(c1cn[nH]c1)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000670452526 547095774 /nfs/dbraw/zinc/09/57/74/547095774.db2.gz MTKKONRUJBORAD-LBPRGKRZSA-N 1 2 314.411 0.143 50 0 DCAALO CCc1noc(C[NH+]2CCC3(CC2)C(=O)N(C)C(=O)N3C)n1 ZINC000670464473 547099521 /nfs/dbraw/zinc/09/95/21/547099521.db2.gz DSAZKRZKBKZFGX-UHFFFAOYSA-N 1 2 307.354 0.490 50 0 DCAALO Cn1nccc1S(=O)(=O)N1CC[N@H+](C)[C@H](C(C)(C)C)C1 ZINC000874434771 665175226 /nfs/dbraw/zinc/17/52/26/665175226.db2.gz DJTCPODWIXFNHC-NSHDSACASA-N 1 2 300.428 0.771 50 0 DCAALO Cn1nccc1S(=O)(=O)N1CC[N@@H+](C)[C@H](C(C)(C)C)C1 ZINC000874434771 665175227 /nfs/dbraw/zinc/17/52/27/665175227.db2.gz DJTCPODWIXFNHC-NSHDSACASA-N 1 2 300.428 0.771 50 0 DCAALO COCc1noc(C[N@H+]2C[C@@H](Cc3cnccn3)[C@H](O)C2)n1 ZINC001704302664 1179966919 /nfs/dbraw/zinc/96/69/19/1179966919.db2.gz BDVHGQPWYNHVSR-ZYHUDNBSSA-N 1 2 305.338 0.041 50 0 DCAALO COCc1noc(C[N@@H+]2C[C@@H](Cc3cnccn3)[C@H](O)C2)n1 ZINC001704302664 1179966923 /nfs/dbraw/zinc/96/69/23/1179966923.db2.gz BDVHGQPWYNHVSR-ZYHUDNBSSA-N 1 2 305.338 0.041 50 0 DCAALO Cc1nnc(N2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)c2ccccc12 ZINC001506419806 1017265201 /nfs/dbraw/zinc/26/52/01/1017265201.db2.gz XNOJCJMNKITHAV-HOTGVXAUSA-N 1 2 314.389 0.820 50 0 DCAALO Cn1cc[nH+]c1C[C@@H]1CCCN(C(=O)N[C@@H]2CC(=O)N(C)C2)C1 ZINC000095424941 185361428 /nfs/dbraw/zinc/36/14/28/185361428.db2.gz LXMKEDLGRWSKNS-QWHCGFSZSA-N 1 2 319.409 0.615 50 0 DCAALO CC(C)c1nc(CCN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2C)no1 ZINC000072162488 191064117 /nfs/dbraw/zinc/06/41/17/191064117.db2.gz RWBMQOLEDWDCKO-NSHDSACASA-N 1 2 323.397 0.014 50 0 DCAALO CC(C)c1nc(CCN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2C)no1 ZINC000072162488 191064119 /nfs/dbraw/zinc/06/41/19/191064119.db2.gz RWBMQOLEDWDCKO-NSHDSACASA-N 1 2 323.397 0.014 50 0 DCAALO CC(C)N1C[C@@H](NC(=O)N[C@@H](C)C[NH+]2CCOCC2)CC1=O ZINC000072293235 191110082 /nfs/dbraw/zinc/11/00/82/191110082.db2.gz NDYVYDAWJIEPBS-STQMWFEESA-N 1 2 312.414 0.016 50 0 DCAALO C[C@H](C(=O)Nc1nccs1)[N@@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000072302333 191115501 /nfs/dbraw/zinc/11/55/01/191115501.db2.gz NRJKGRYDJAEOOH-SECBINFHSA-N 1 2 319.390 0.622 50 0 DCAALO C[C@H](C(=O)Nc1nccs1)[N@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000072302333 191115504 /nfs/dbraw/zinc/11/55/04/191115504.db2.gz NRJKGRYDJAEOOH-SECBINFHSA-N 1 2 319.390 0.622 50 0 DCAALO Cc1nc([C@@H]2CCC[N@H+](CC(N)=O)C2)cc(N2CCOCC2)n1 ZINC000072409359 191154145 /nfs/dbraw/zinc/15/41/45/191154145.db2.gz VBHJTKFWXJBAFB-CYBMUJFWSA-N 1 2 319.409 0.286 50 0 DCAALO Cc1nc([C@@H]2CCC[N@@H+](CC(N)=O)C2)cc(N2CCOCC2)n1 ZINC000072409359 191154147 /nfs/dbraw/zinc/15/41/47/191154147.db2.gz VBHJTKFWXJBAFB-CYBMUJFWSA-N 1 2 319.409 0.286 50 0 DCAALO C[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000085467189 192509867 /nfs/dbraw/zinc/50/98/67/192509867.db2.gz SYGOHHVGPGTGGU-LLVKDONJSA-N 1 2 302.371 0.513 50 0 DCAALO C[C@@H]1C[N@H+](Cc2nc(C(N)=O)no2)CC[C@@]1(O)C1CCOCC1 ZINC000091819216 193112517 /nfs/dbraw/zinc/11/25/17/193112517.db2.gz VIVJVDIMFPQBPS-BMIGLBTASA-N 1 2 324.381 0.168 50 0 DCAALO C[C@@H]1C[N@@H+](Cc2nc(C(N)=O)no2)CC[C@@]1(O)C1CCOCC1 ZINC000091819216 193112519 /nfs/dbraw/zinc/11/25/19/193112519.db2.gz VIVJVDIMFPQBPS-BMIGLBTASA-N 1 2 324.381 0.168 50 0 DCAALO NC(=O)c1ccc2[nH]c(C[N@H+]3CCC[C@H]3C(N)=O)cc(=O)c2c1 ZINC000092078546 193154732 /nfs/dbraw/zinc/15/47/32/193154732.db2.gz RBYAYASOWVUCOS-ZDUSSCGKSA-N 1 2 314.345 0.077 50 0 DCAALO NC(=O)c1ccc2[nH]c(C[N@@H+]3CCC[C@H]3C(N)=O)cc(=O)c2c1 ZINC000092078546 193154733 /nfs/dbraw/zinc/15/47/33/193154733.db2.gz RBYAYASOWVUCOS-ZDUSSCGKSA-N 1 2 314.345 0.077 50 0 DCAALO CC(C)C[C@@H](CNC(=O)c1nccnc1N)[NH+]1CCOCC1 ZINC000022970632 182343995 /nfs/dbraw/zinc/34/39/95/182343995.db2.gz UJOYJFISUYZMOU-LBPRGKRZSA-N 1 2 307.398 0.536 50 0 DCAALO NS(=O)(=O)c1ccc(NC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000024690664 182387758 /nfs/dbraw/zinc/38/77/58/182387758.db2.gz QFOUSAXKDJXNIE-UHFFFAOYSA-N 1 2 323.378 0.742 50 0 DCAALO C[C@@H](CNC(=O)c1cnc2sccn2c1=O)[NH+]1CCOCC1 ZINC000040512404 183087549 /nfs/dbraw/zinc/08/75/49/183087549.db2.gz GVRPWKVTAOETFL-JTQLQIEISA-N 1 2 322.390 0.207 50 0 DCAALO O=C(CN1CCCC1=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000042663486 183294581 /nfs/dbraw/zinc/29/45/81/183294581.db2.gz PHPYHKYTPVJJQH-UHFFFAOYSA-N 1 2 302.378 0.920 50 0 DCAALO CC(C)CC[NH+]1CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000042871920 183316122 /nfs/dbraw/zinc/31/61/22/183316122.db2.gz KMDSFPXJXSNEMZ-CYBMUJFWSA-N 1 2 317.455 0.547 50 0 DCAALO O=C(Cc1ccc(-n2cnnn2)cc1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065475835 184351979 /nfs/dbraw/zinc/35/19/79/184351979.db2.gz ZPCBVKZWSVXLMK-CYBMUJFWSA-N 1 2 323.360 0.533 50 0 DCAALO CC(=O)N[C@H]1CCCN(C(=O)NCCNc2cccc[nH+]2)C1 ZINC000065565499 184367402 /nfs/dbraw/zinc/36/74/02/184367402.db2.gz BMEYRKXSQNWYNV-ZDUSSCGKSA-N 1 2 305.382 0.804 50 0 DCAALO O=C(Cn1nnc(-c2ccco2)n1)N[C@H]1CCc2[nH+]ccn2C1 ZINC000065516229 184357991 /nfs/dbraw/zinc/35/79/91/184357991.db2.gz RILYZPUHWBQCLQ-JTQLQIEISA-N 1 2 313.321 0.261 50 0 DCAALO Cc1cccc(C)c1-n1nnnc1C[N@@H+]1CC[C@@H](C(N)=O)C1 ZINC000065516243 184358041 /nfs/dbraw/zinc/35/80/41/184358041.db2.gz FVLONOGLQVWCMY-GFCCVEGCSA-N 1 2 300.366 0.586 50 0 DCAALO Cc1cccc(C)c1-n1nnnc1C[N@H+]1CC[C@@H](C(N)=O)C1 ZINC000065516243 184358042 /nfs/dbraw/zinc/35/80/42/184358042.db2.gz FVLONOGLQVWCMY-GFCCVEGCSA-N 1 2 300.366 0.586 50 0 DCAALO Cc1cc(NC(=O)CC[N@H+]2CCC[C@@H]2c2nc(N)n(C)n2)no1 ZINC000283968764 131037482 /nfs/dbraw/zinc/03/74/82/131037482.db2.gz IHWGSTARRPJUCN-SNVBAGLBSA-N 1 2 319.369 0.859 50 0 DCAALO Cc1cc(NC(=O)CC[N@@H+]2CCC[C@@H]2c2nc(N)n(C)n2)no1 ZINC000283968764 131037483 /nfs/dbraw/zinc/03/74/83/131037483.db2.gz IHWGSTARRPJUCN-SNVBAGLBSA-N 1 2 319.369 0.859 50 0 DCAALO Cc1ccc(C[N@H+](C)CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012861547 395688019 /nfs/dbraw/zinc/68/80/19/395688019.db2.gz SGIWPJFAFSXRGK-AWEZNQCLSA-N 1 2 310.419 0.730 50 0 DCAALO Cc1ccc(C[N@@H+](C)CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012861547 395688020 /nfs/dbraw/zinc/68/80/20/395688020.db2.gz SGIWPJFAFSXRGK-AWEZNQCLSA-N 1 2 310.419 0.730 50 0 DCAALO O=C(NCCNc1cc(-n2cccc2)nc[nH+]1)[C@@H]1CCCO1 ZINC000085557412 395701526 /nfs/dbraw/zinc/70/15/26/395701526.db2.gz UKTHTJXXPIZSKO-LBPRGKRZSA-N 1 2 301.350 0.974 50 0 DCAALO COC[C@H](O)CN(C)C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000089340102 395710124 /nfs/dbraw/zinc/71/01/24/395710124.db2.gz PPGVUXAEGDDSES-CYBMUJFWSA-N 1 2 306.366 0.526 50 0 DCAALO Cc1ccc(N2C(=O)C[C@H]([NH2+][C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000035686491 395721176 /nfs/dbraw/zinc/72/11/76/395721176.db2.gz MPVACWMXHVRPFD-YPMHNXCESA-N 1 2 322.386 0.404 50 0 DCAALO CN1C[C@@H](C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)CC1=O ZINC000029665629 395699033 /nfs/dbraw/zinc/69/90/33/395699033.db2.gz FGPHQDSGHNUGCB-ZDUSSCGKSA-N 1 2 318.377 0.013 50 0 DCAALO CC(C)c1cc(C(=O)NCC[NH+]2CCOCC2)nc(N(C)C)n1 ZINC000096101160 395744336 /nfs/dbraw/zinc/74/43/36/395744336.db2.gz DFXOMOUNHMUOBH-UHFFFAOYSA-N 1 2 321.425 0.728 50 0 DCAALO CCc1c(C)nc(N2CC[NH+](CC(=O)NC3CC3)CC2)[nH]c1=O ZINC000096124733 395745575 /nfs/dbraw/zinc/74/55/75/395745575.db2.gz BGVGGESALCVFGT-UHFFFAOYSA-N 1 2 319.409 0.041 50 0 DCAALO O=C([O-])[C@]12CN(Cc3[nH]cc[nH+]3)C[C@H]1C[N@@H+](C1CCOCC1)C2 ZINC000096132113 395745792 /nfs/dbraw/zinc/74/57/92/395745792.db2.gz IRJBNNGVDMDTKA-LRDDRELGSA-N 1 2 320.393 0.407 50 0 DCAALO O=C([O-])[C@]12CN(Cc3[nH]cc[nH+]3)C[C@H]1C[N@H+](C1CCOCC1)C2 ZINC000096132113 395745795 /nfs/dbraw/zinc/74/57/95/395745795.db2.gz IRJBNNGVDMDTKA-LRDDRELGSA-N 1 2 320.393 0.407 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)[C@H]1CC(=O)N(CC3CC3)C1)C2 ZINC000097198464 395755492 /nfs/dbraw/zinc/75/54/92/395755492.db2.gz AJSGJWIFTAPWFM-UONOGXRCSA-N 1 2 316.405 0.881 50 0 DCAALO NC(=O)c1cccc(OCC(=O)N[C@@H]2CCc3[nH+]ccn3C2)c1 ZINC000097197708 395755646 /nfs/dbraw/zinc/75/56/46/395755646.db2.gz UUNHGNZDMLPXDK-GFCCVEGCSA-N 1 2 314.345 0.492 50 0 DCAALO COCC1(C(=O)N2CC[N@H+](Cc3ccco3)C[C@@H](O)C2)CC1 ZINC000097679788 395759801 /nfs/dbraw/zinc/75/98/01/395759801.db2.gz FPUMCMMIDAJQAQ-CYBMUJFWSA-N 1 2 308.378 0.711 50 0 DCAALO COCC1(C(=O)N2CC[N@@H+](Cc3ccco3)C[C@@H](O)C2)CC1 ZINC000097679788 395759804 /nfs/dbraw/zinc/75/98/04/395759804.db2.gz FPUMCMMIDAJQAQ-CYBMUJFWSA-N 1 2 308.378 0.711 50 0 DCAALO Cn1cnnc1CCC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000097743246 395760405 /nfs/dbraw/zinc/76/04/05/395760405.db2.gz XMPCZZOQWWUPBQ-UHFFFAOYSA-N 1 2 314.393 0.487 50 0 DCAALO O=C(Nc1cnn(CC[NH+]2CCOCC2)c1)C(F)(F)Cl ZINC000195570581 395832229 /nfs/dbraw/zinc/83/22/29/395832229.db2.gz IPUGWIPNWHFOKS-UHFFFAOYSA-N 1 2 308.716 0.985 50 0 DCAALO CC(C)(C)n1ncc2c1nc[nH+]c2N1CC[C@H](CO)[C@@H](O)C1 ZINC000225405577 395860209 /nfs/dbraw/zinc/86/02/09/395860209.db2.gz SIKPKTUDNCQPTQ-PWSUYJOCSA-N 1 2 305.382 0.761 50 0 DCAALO Nc1cc[nH+]c(N2CCN(Cc3nccs3)C[C@@H](O)C2)n1 ZINC000217756972 395840769 /nfs/dbraw/zinc/84/07/69/395840769.db2.gz PHCGAULAZWCAIS-SNVBAGLBSA-N 1 2 306.395 0.198 50 0 DCAALO COc1ccc2[nH]c(CCN(C)C(=O)Cn3cnnn3)[nH+]c2c1 ZINC000221281895 395850172 /nfs/dbraw/zinc/85/01/72/395850172.db2.gz IWXTVLSQDAAOEC-UHFFFAOYSA-N 1 2 315.337 0.259 50 0 DCAALO O=C(CCOc1ccccc1)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1 ZINC000223536942 395855680 /nfs/dbraw/zinc/85/56/80/395855680.db2.gz FIRISTOVLIJRPX-HOTGVXAUSA-N 1 2 320.389 0.359 50 0 DCAALO CCC[C@@H](NC(=O)CCn1ccc(=O)[nH]c1=O)c1[nH+]ccn1C ZINC000223835833 395856707 /nfs/dbraw/zinc/85/67/07/395856707.db2.gz AOURAZQLTAVMPX-LLVKDONJSA-N 1 2 319.365 0.318 50 0 DCAALO O=C1CC[N@H+](CCS(=O)(=O)c2ccc(Cl)cc2)CCN1 ZINC000054258072 395896076 /nfs/dbraw/zinc/89/60/76/395896076.db2.gz UZPGCYNCBJVBRA-UHFFFAOYSA-N 1 2 316.810 0.936 50 0 DCAALO O=C1CC[N@@H+](CCS(=O)(=O)c2ccc(Cl)cc2)CCN1 ZINC000054258072 395896079 /nfs/dbraw/zinc/89/60/79/395896079.db2.gz UZPGCYNCBJVBRA-UHFFFAOYSA-N 1 2 316.810 0.936 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cn(-c2ccccc2)cn1 ZINC000227115981 395867973 /nfs/dbraw/zinc/86/79/73/395867973.db2.gz WRLVAQKNROWAOH-UHFFFAOYSA-N 1 2 300.362 0.934 50 0 DCAALO O=C(CN1CCCC1=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000061508608 395968406 /nfs/dbraw/zinc/96/84/06/395968406.db2.gz QHLBLQZXZOORCQ-UHFFFAOYSA-N 1 2 302.378 0.348 50 0 DCAALO Cc1ncc2c(n1)C[N@H+]([C@@H](C)C(=O)NC[C@H]1CCCO1)CC2 ZINC000247972315 395980234 /nfs/dbraw/zinc/98/02/34/395980234.db2.gz STPNDZCFACHWCD-SMDDNHRTSA-N 1 2 304.394 0.827 50 0 DCAALO Cc1ncc2c(n1)C[N@@H+]([C@@H](C)C(=O)NC[C@H]1CCCO1)CC2 ZINC000247972315 395980236 /nfs/dbraw/zinc/98/02/36/395980236.db2.gz STPNDZCFACHWCD-SMDDNHRTSA-N 1 2 304.394 0.827 50 0 DCAALO CN(C)C(=O)Cn1cc(C(=O)Nc2ccn3cc[nH+]c3c2)nn1 ZINC000253421747 396027763 /nfs/dbraw/zinc/02/77/63/396027763.db2.gz NPHVLCSESDHYSA-UHFFFAOYSA-N 1 2 313.321 0.266 50 0 DCAALO Cc1nc(C[N@@H+]2CCC[C@@H](CCNS(C)(=O)=O)C2)c[nH]1 ZINC000067755509 396032498 /nfs/dbraw/zinc/03/24/98/396032498.db2.gz QPIDPLUEPXTJJH-LBPRGKRZSA-N 1 2 300.428 0.869 50 0 DCAALO Cc1nc(C[N@H+]2CCC[C@@H](CCNS(C)(=O)=O)C2)c[nH]1 ZINC000067755509 396032500 /nfs/dbraw/zinc/03/25/00/396032500.db2.gz QPIDPLUEPXTJJH-LBPRGKRZSA-N 1 2 300.428 0.869 50 0 DCAALO C[N@@H+]1CCO[C@@H]2CN(C(=O)c3cc4ccccc4oc3=O)C[C@@H]21 ZINC000152719022 396015365 /nfs/dbraw/zinc/01/53/65/396015365.db2.gz PQKQBKSFIVORBN-DZGCQCFKSA-N 1 2 314.341 0.948 50 0 DCAALO C[N@H+]1CCO[C@@H]2CN(C(=O)c3cc4ccccc4oc3=O)C[C@@H]21 ZINC000152719022 396015369 /nfs/dbraw/zinc/01/53/69/396015369.db2.gz PQKQBKSFIVORBN-DZGCQCFKSA-N 1 2 314.341 0.948 50 0 DCAALO CC(C)Nc1nc(N2CC[C@@]3(CCOC3)C2)nc(NCCO)[nH+]1 ZINC000252490805 396021107 /nfs/dbraw/zinc/02/11/07/396021107.db2.gz LBIXNVNAIWJIBU-OAHLLOKOSA-N 1 2 322.413 0.713 50 0 DCAALO CC(C)Nc1nc(NCCO)[nH+]c(N2CC[C@@]3(CCOC3)C2)n1 ZINC000252490805 396021110 /nfs/dbraw/zinc/02/11/10/396021110.db2.gz LBIXNVNAIWJIBU-OAHLLOKOSA-N 1 2 322.413 0.713 50 0 DCAALO CC(C)Nc1nc(NCCO)nc(N2CC[C@@]3(CCOC3)C2)[nH+]1 ZINC000252490805 396021112 /nfs/dbraw/zinc/02/11/12/396021112.db2.gz LBIXNVNAIWJIBU-OAHLLOKOSA-N 1 2 322.413 0.713 50 0 DCAALO COCCN1CN(C(=O)NCc2cc[nH+]c(N(C)C)c2)CC1=O ZINC000252495725 396021604 /nfs/dbraw/zinc/02/16/04/396021604.db2.gz OXUSXJGJTHSTLC-UHFFFAOYSA-N 1 2 321.381 0.105 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000069739199 396088619 /nfs/dbraw/zinc/08/86/19/396088619.db2.gz OHAIWPFEVTZRPN-ZJUUUORDSA-N 1 2 318.299 0.799 50 0 DCAALO CN1C[C@H](C(=O)N2CCC[N@H+](Cc3cscn3)CC2)CC1=O ZINC000069776789 396090327 /nfs/dbraw/zinc/09/03/27/396090327.db2.gz OYAQCUKACDVRNU-GFCCVEGCSA-N 1 2 322.434 0.656 50 0 DCAALO CN1C[C@H](C(=O)N2CCC[N@@H+](Cc3cscn3)CC2)CC1=O ZINC000069776789 396090330 /nfs/dbraw/zinc/09/03/30/396090330.db2.gz OYAQCUKACDVRNU-GFCCVEGCSA-N 1 2 322.434 0.656 50 0 DCAALO CCCC[N@@H+]1CCOC[C@H]1C(=O)NCCNC(=O)c1ccco1 ZINC000170598471 396095372 /nfs/dbraw/zinc/09/53/72/396095372.db2.gz BFIHUCFKPCUABF-ZDUSSCGKSA-N 1 2 323.393 0.627 50 0 DCAALO CCCC[N@H+]1CCOC[C@H]1C(=O)NCCNC(=O)c1ccco1 ZINC000170598471 396095376 /nfs/dbraw/zinc/09/53/76/396095376.db2.gz BFIHUCFKPCUABF-ZDUSSCGKSA-N 1 2 323.393 0.627 50 0 DCAALO O=C(c1cn[nH]n1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000071819777 396115984 /nfs/dbraw/zinc/11/59/84/396115984.db2.gz CNPQHOWYYDINIM-UHFFFAOYSA-N 1 2 301.350 0.642 50 0 DCAALO Cc1nn(CCO)c(C)c1C[NH2+]Cc1nnc2n1CCCC2 ZINC000071825231 396116896 /nfs/dbraw/zinc/11/68/96/396116896.db2.gz SPMDSLHLRATBLM-UHFFFAOYSA-N 1 2 304.398 0.710 50 0 DCAALO C[C@H](C(N)=O)[N@H+](C)CCCOc1ccc(S(C)(=O)=O)cc1 ZINC000071830913 396117790 /nfs/dbraw/zinc/11/77/90/396117790.db2.gz KWPYLNSRFAORCO-LLVKDONJSA-N 1 2 314.407 0.665 50 0 DCAALO C[C@H](C(N)=O)[N@@H+](C)CCCOc1ccc(S(C)(=O)=O)cc1 ZINC000071830913 396117793 /nfs/dbraw/zinc/11/77/93/396117793.db2.gz KWPYLNSRFAORCO-LLVKDONJSA-N 1 2 314.407 0.665 50 0 DCAALO Cc1cnn(C[C@@H]2CCCN2C(=O)[C@@H](C)[NH+]2CCOCC2)c1 ZINC000071869968 396119889 /nfs/dbraw/zinc/11/98/89/396119889.db2.gz OAUYRAHDQHKPNP-CABCVRRESA-N 1 2 306.410 0.903 50 0 DCAALO CC(C)COC[C@@H](C)NC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000071897752 396124278 /nfs/dbraw/zinc/12/42/78/396124278.db2.gz KGMCOPBFPGSCQL-ZIAGYGMSSA-N 1 2 300.447 0.593 50 0 DCAALO CC(C)COC[C@@H](C)NC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000071897752 396124280 /nfs/dbraw/zinc/12/42/80/396124280.db2.gz KGMCOPBFPGSCQL-ZIAGYGMSSA-N 1 2 300.447 0.593 50 0 DCAALO CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000072254954 396127765 /nfs/dbraw/zinc/12/77/65/396127765.db2.gz JOEVSTOFWPLYLG-OLZOCXBDSA-N 1 2 308.407 0.968 50 0 DCAALO COc1c([C@@H]2CCC[N@@H+]2CC(=O)N2CCOCC2)c(C)nn1C ZINC000072253667 396127879 /nfs/dbraw/zinc/12/78/79/396127879.db2.gz NYWZEFSNFYAPPQ-ZDUSSCGKSA-N 1 2 322.409 0.733 50 0 DCAALO COc1c([C@@H]2CCC[N@H+]2CC(=O)N2CCOCC2)c(C)nn1C ZINC000072253667 396127881 /nfs/dbraw/zinc/12/78/81/396127881.db2.gz NYWZEFSNFYAPPQ-ZDUSSCGKSA-N 1 2 322.409 0.733 50 0 DCAALO CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000072254953 396127948 /nfs/dbraw/zinc/12/79/48/396127948.db2.gz JOEVSTOFWPLYLG-CHWSQXEVSA-N 1 2 308.407 0.968 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2cc(C)nn2CC)CC1 ZINC000072269684 396128901 /nfs/dbraw/zinc/12/89/01/396128901.db2.gz SICHNBFKCKBIPM-CQSZACIVSA-N 1 2 324.425 0.367 50 0 DCAALO Cc1cc(C)n(C[C@H]2C[N@H+](CCN3CCCC3=O)CCO2)n1 ZINC000069393496 396077639 /nfs/dbraw/zinc/07/76/39/396077639.db2.gz FRJSFKYIGVIKST-OAHLLOKOSA-N 1 2 306.410 0.823 50 0 DCAALO Cc1cc(C)n(C[C@H]2C[N@@H+](CCN3CCCC3=O)CCO2)n1 ZINC000069393496 396077642 /nfs/dbraw/zinc/07/76/42/396077642.db2.gz FRJSFKYIGVIKST-OAHLLOKOSA-N 1 2 306.410 0.823 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(CC(=O)NCC(F)(F)F)CC1 ZINC000069454161 396078861 /nfs/dbraw/zinc/07/88/61/396078861.db2.gz OLLSSFVCCZAKMH-UHFFFAOYSA-N 1 2 319.331 0.216 50 0 DCAALO O=C(Cc1ccccn1)N1CC[NH+](C[C@@H](O)C(F)(F)F)CC1 ZINC000162091419 396078922 /nfs/dbraw/zinc/07/89/22/396078922.db2.gz ZUFYWIDEOYETKL-GFCCVEGCSA-N 1 2 317.311 0.692 50 0 DCAALO Cn1c[nH+]cc1CCC(=O)N[C@H]1CCCN(c2ncccn2)C1 ZINC000279257998 396161708 /nfs/dbraw/zinc/16/17/08/396161708.db2.gz UQYXCGFYSKMMJH-ZDUSSCGKSA-N 1 2 314.393 0.928 50 0 DCAALO CCn1nc(C(=O)N2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)ccc1=O ZINC000076053289 396194632 /nfs/dbraw/zinc/19/46/32/396194632.db2.gz PSLBLSKJYFUXOK-GXTWGEPZSA-N 1 2 320.393 0.056 50 0 DCAALO O=C(CN1C(=O)CNC1=O)N1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000077487110 396224405 /nfs/dbraw/zinc/22/44/05/396224405.db2.gz JNYHSXLXUVORRQ-GFCCVEGCSA-N 1 2 319.365 0.206 50 0 DCAALO Cc1c[nH]c([C@@H](C)NS(=O)(=O)c2cc(C(N)=O)cs2)[nH+]1 ZINC000584890303 396633487 /nfs/dbraw/zinc/63/34/87/396633487.db2.gz ZDIHWFNPMFEZIN-SSDOTTSWSA-N 1 2 314.392 0.918 50 0 DCAALO COC(=O)CC1CCN(C(=O)/C=C/C[NH+]2CCOCC2)CC1 ZINC000585140315 396641468 /nfs/dbraw/zinc/64/14/68/396641468.db2.gz CCFUNZZKZGZPEM-NSCUHMNNSA-N 1 2 310.394 0.677 50 0 DCAALO C[C@@H](C(N)=O)[N@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000007493747 415142422 /nfs/dbraw/zinc/14/24/22/415142422.db2.gz MEKJSRIMNMMPIG-LBPRGKRZSA-N 1 2 320.393 0.267 50 0 DCAALO C[C@@H](C(N)=O)[N@@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000007493747 415142430 /nfs/dbraw/zinc/14/24/30/415142430.db2.gz MEKJSRIMNMMPIG-LBPRGKRZSA-N 1 2 320.393 0.267 50 0 DCAALO Cc1cnc(C(=O)NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)cn1 ZINC000044911427 415232667 /nfs/dbraw/zinc/23/26/67/415232667.db2.gz OJHYNOCFQBHERX-HIFRSBDPSA-N 1 2 320.393 0.252 50 0 DCAALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)Nc1cn[nH]c1 ZINC000044971496 415240285 /nfs/dbraw/zinc/24/02/85/415240285.db2.gz HJFSRRVTAVFUOH-CYBMUJFWSA-N 1 2 311.411 0.739 50 0 DCAALO Cc1ncc(C(=O)N2CCN(c3cc[nH+]c(N(C)C)n3)CC2)[nH]1 ZINC000072292566 415415832 /nfs/dbraw/zinc/41/58/32/415415832.db2.gz GSEYZGDPYKQXKH-UHFFFAOYSA-N 1 2 315.381 0.537 50 0 DCAALO O=C(c1ccc(N2CCCC2)nc1)N1CC[NH+](CCO)CC1 ZINC000084425439 415496299 /nfs/dbraw/zinc/49/62/99/415496299.db2.gz UWSJZHTYVHTTCQ-UHFFFAOYSA-N 1 2 304.394 0.432 50 0 DCAALO COCc1nc(CNC(=O)[C@@H]2Cc3ccccc3C[N@@H+]2C)no1 ZINC000095387126 415557430 /nfs/dbraw/zinc/55/74/30/415557430.db2.gz AUAYSRBZBGIPNT-ZDUSSCGKSA-N 1 2 316.361 0.889 50 0 DCAALO COCc1nc(CNC(=O)[C@@H]2Cc3ccccc3C[N@H+]2C)no1 ZINC000095387126 415557440 /nfs/dbraw/zinc/55/74/40/415557440.db2.gz AUAYSRBZBGIPNT-ZDUSSCGKSA-N 1 2 316.361 0.889 50 0 DCAALO C[C@H](C(=O)N1CCC[N@H+](C[C@H]2CCCO2)CC1)S(C)(=O)=O ZINC000241515565 416330122 /nfs/dbraw/zinc/33/01/22/416330122.db2.gz OGHHCHPEBOADQG-CHWSQXEVSA-N 1 2 318.439 0.133 50 0 DCAALO C[C@H](C(=O)N1CCC[N@@H+](C[C@H]2CCCO2)CC1)S(C)(=O)=O ZINC000241515565 416330123 /nfs/dbraw/zinc/33/01/23/416330123.db2.gz OGHHCHPEBOADQG-CHWSQXEVSA-N 1 2 318.439 0.133 50 0 DCAALO NC(=O)c1noc(C[NH+]2CCC(CCn3cccn3)CC2)n1 ZINC000244678498 416330901 /nfs/dbraw/zinc/33/09/01/416330901.db2.gz IEOYBWNFXOZQFV-UHFFFAOYSA-N 1 2 304.354 0.667 50 0 DCAALO Cc1csc(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCN2C)c1 ZINC000451184571 417313375 /nfs/dbraw/zinc/31/33/75/417313375.db2.gz AFHYEVOVANRKRI-LLVKDONJSA-N 1 2 303.453 0.581 50 0 DCAALO Cc1csc(S(=O)(=O)NC[C@@H]2C[N@H+](C)CCN2C)c1 ZINC000451184571 417313384 /nfs/dbraw/zinc/31/33/84/417313384.db2.gz AFHYEVOVANRKRI-LLVKDONJSA-N 1 2 303.453 0.581 50 0 DCAALO O=S(=O)(c1ccc(N2CC[NH+](CCO)CC2)cc1)C(F)F ZINC000040444200 331902281 /nfs/dbraw/zinc/90/22/81/331902281.db2.gz KEINTMIAYSGERL-UHFFFAOYSA-N 1 2 320.361 0.797 50 0 DCAALO CC(C)[C@@H](NS(=O)(=O)N1CC[NH+](C)CC1)c1cccnc1 ZINC000534591818 334294631 /nfs/dbraw/zinc/29/46/31/334294631.db2.gz KLDQGGXPPKVLRW-CQSZACIVSA-N 1 2 312.439 0.861 50 0 DCAALO CCCn1cc(C[N@@H+]2CC[C@@H](S(=O)(=O)NCC)C2)cn1 ZINC000097235464 337382380 /nfs/dbraw/zinc/38/23/80/337382380.db2.gz IZEUDPCSVUVESZ-CYBMUJFWSA-N 1 2 300.428 0.807 50 0 DCAALO CCCn1cc(C[N@H+]2CC[C@@H](S(=O)(=O)NCC)C2)cn1 ZINC000097235464 337382381 /nfs/dbraw/zinc/38/23/81/337382381.db2.gz IZEUDPCSVUVESZ-CYBMUJFWSA-N 1 2 300.428 0.807 50 0 DCAALO CCS(=O)(=O)CC[N@@H+]1CC[C@H](N(C)Cc2ncc(C)o2)C1 ZINC000084811056 545704975 /nfs/dbraw/zinc/70/49/75/545704975.db2.gz WSZRBEBMDZCEPK-ZDUSSCGKSA-N 1 2 315.439 0.924 50 0 DCAALO CCS(=O)(=O)CC[N@H+]1CC[C@H](N(C)Cc2ncc(C)o2)C1 ZINC000084811056 545704979 /nfs/dbraw/zinc/70/49/79/545704979.db2.gz WSZRBEBMDZCEPK-ZDUSSCGKSA-N 1 2 315.439 0.924 50 0 DCAALO CC(=O)NC[C@@H]1C[N@H+](Cc2cc3ccccc3[nH]c2=O)CCO1 ZINC000172187345 664617345 /nfs/dbraw/zinc/61/73/45/664617345.db2.gz ICOIUFORBWVVIQ-OAHLLOKOSA-N 1 2 315.373 0.865 50 0 DCAALO CC(=O)NC[C@@H]1C[N@@H+](Cc2cc3ccccc3[nH]c2=O)CCO1 ZINC000172187345 664617347 /nfs/dbraw/zinc/61/73/47/664617347.db2.gz ICOIUFORBWVVIQ-OAHLLOKOSA-N 1 2 315.373 0.865 50 0 DCAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1)N1CCCC1 ZINC000012747970 666400748 /nfs/dbraw/zinc/40/07/48/666400748.db2.gz DBJHJINRBPIKGY-HNNXBMFYSA-N 1 2 301.390 1.000 50 0 DCAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)N1CCCC1 ZINC000012747970 666400750 /nfs/dbraw/zinc/40/07/50/666400750.db2.gz DBJHJINRBPIKGY-HNNXBMFYSA-N 1 2 301.390 1.000 50 0 DCAALO CC[C@H](Cn1cc[nH+]c1)NS(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000822640617 758204377 /nfs/dbraw/zinc/20/43/77/758204377.db2.gz TXQJUEIMPXKQPD-GFCCVEGCSA-N 1 2 322.390 0.739 50 0 DCAALO Cn1ncnc1CCNC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000827927118 758901553 /nfs/dbraw/zinc/90/15/53/758901553.db2.gz YJXOFQFWLQOZOJ-LLVKDONJSA-N 1 2 303.370 0.670 50 0 DCAALO O=C(/C=C/C=C(Cl)Cl)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000585131673 766292768 /nfs/dbraw/zinc/29/27/68/766292768.db2.gz CNPNRARIXDEXQU-UDIQPFLZSA-N 1 2 309.193 0.671 50 0 DCAALO O=C(/C=C/C=C(Cl)Cl)NC[C@H](O)C[NH+]1CCOCC1 ZINC000585131672 766292859 /nfs/dbraw/zinc/29/28/59/766292859.db2.gz CNPNRARIXDEXQU-GXTWCOJYSA-N 1 2 309.193 0.671 50 0 DCAALO COc1cc(NC(=O)NCCC[N@@H+]2CCNC(=O)C2)ccc1F ZINC000095510464 185376106 /nfs/dbraw/zinc/37/61/06/185376106.db2.gz NSGRUQLYYJSJPR-UHFFFAOYSA-N 1 2 324.356 0.778 50 0 DCAALO COc1cc(NC(=O)NCCC[N@H+]2CCNC(=O)C2)ccc1F ZINC000095510464 185376107 /nfs/dbraw/zinc/37/61/07/185376107.db2.gz NSGRUQLYYJSJPR-UHFFFAOYSA-N 1 2 324.356 0.778 50 0 DCAALO Cn1ccc(NC(=O)C[NH+]2CCC3(CC2)OCCC[C@H]3O)n1 ZINC000095391999 185351899 /nfs/dbraw/zinc/35/18/99/185351899.db2.gz JJLRDGBZTRUGGX-GFCCVEGCSA-N 1 2 308.382 0.365 50 0 DCAALO CN(C)c1ncccc1C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000089322851 282325561 /nfs/dbraw/zinc/32/55/61/282325561.db2.gz IERJNQVRINLYMV-ZDUSSCGKSA-N 1 2 304.394 0.694 50 0 DCAALO CN(C)c1ncnc2c1CN(c1[nH+]cnc3c1cnn3C)CC2 ZINC000097201985 282331450 /nfs/dbraw/zinc/33/14/50/282331450.db2.gz PIUVDTKDAAWQFL-UHFFFAOYSA-N 1 2 310.365 0.782 50 0 DCAALO Cn1cc[nH+]c1CN(CCO)C(=O)c1cccc2c1OCC2 ZINC000067514484 190710108 /nfs/dbraw/zinc/71/01/08/190710108.db2.gz SOVQSYRTHXZORT-UHFFFAOYSA-N 1 2 301.346 0.990 50 0 DCAALO CNC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000071754856 191025083 /nfs/dbraw/zinc/02/50/83/191025083.db2.gz XUEUSPSUZLNUPH-UHFFFAOYSA-N 1 2 311.407 0.123 50 0 DCAALO C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000071829394 191031502 /nfs/dbraw/zinc/03/15/02/191031502.db2.gz GWDLZEVNXGJMSC-LBPRGKRZSA-N 1 2 323.368 0.613 50 0 DCAALO C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000071829394 191031504 /nfs/dbraw/zinc/03/15/04/191031504.db2.gz GWDLZEVNXGJMSC-LBPRGKRZSA-N 1 2 323.368 0.613 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc3ccccc3n2)CC1 ZINC000071829390 191031850 /nfs/dbraw/zinc/03/18/50/191031850.db2.gz BBWGLMZOIXZUCT-UHFFFAOYSA-N 1 2 312.373 0.868 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)c2ccc3ccccc3n2)CC1 ZINC000071829390 191031851 /nfs/dbraw/zinc/03/18/51/191031851.db2.gz BBWGLMZOIXZUCT-UHFFFAOYSA-N 1 2 312.373 0.868 50 0 DCAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)C)cc1 ZINC000072125274 191041466 /nfs/dbraw/zinc/04/14/66/191041466.db2.gz PQYLEKPFSDGXER-OAHLLOKOSA-N 1 2 319.405 0.864 50 0 DCAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)C)cc1 ZINC000072125274 191041468 /nfs/dbraw/zinc/04/14/68/191041468.db2.gz PQYLEKPFSDGXER-OAHLLOKOSA-N 1 2 319.405 0.864 50 0 DCAALO CCNC(=O)CN1CC[NH+](Cc2ccc(N(C)C)nc2)CC1 ZINC000072168732 191068084 /nfs/dbraw/zinc/06/80/84/191068084.db2.gz AABMTCGYNQKUPP-UHFFFAOYSA-N 1 2 305.426 0.401 50 0 DCAALO CCNC(=O)C[NH+]1CCN(Cc2ccc(N(C)C)nc2)CC1 ZINC000072168732 191068086 /nfs/dbraw/zinc/06/80/86/191068086.db2.gz AABMTCGYNQKUPP-UHFFFAOYSA-N 1 2 305.426 0.401 50 0 DCAALO O=C(Nc1cccc2c1CCC2)[C@@H]1C[N@H+](C(CO)CO)CCO1 ZINC000072430231 191162978 /nfs/dbraw/zinc/16/29/78/191162978.db2.gz LPBNQZQEIKCHGU-INIZCTEOSA-N 1 2 320.389 0.168 50 0 DCAALO O=C(Nc1cccc2c1CCC2)[C@@H]1C[N@@H+](C(CO)CO)CCO1 ZINC000072430231 191162980 /nfs/dbraw/zinc/16/29/80/191162980.db2.gz LPBNQZQEIKCHGU-INIZCTEOSA-N 1 2 320.389 0.168 50 0 DCAALO CC(C)CC(=O)NCCNc1cc(N2CCOCC2)nc[nH+]1 ZINC000072437805 191166766 /nfs/dbraw/zinc/16/67/66/191166766.db2.gz HNRRWWHFQLFHNL-UHFFFAOYSA-N 1 2 307.398 0.887 50 0 DCAALO CC(C)CC(=O)NCCNc1cc(N2CCOCC2)[nH+]cn1 ZINC000072437805 191166768 /nfs/dbraw/zinc/16/67/68/191166768.db2.gz HNRRWWHFQLFHNL-UHFFFAOYSA-N 1 2 307.398 0.887 50 0 DCAALO CC(=O)Nc1ccc(NC(=O)[C@@H]2C=C(O)NC(=[NH2+])S2)cc1 ZINC000000299779 180751793 /nfs/dbraw/zinc/75/17/93/180751793.db2.gz CZPRXHFJLDCLGJ-JTQLQIEISA-N 1 2 306.347 0.930 50 0 DCAALO C[C@H](CNC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C)Oc1ccccc1 ZINC000073060658 191275253 /nfs/dbraw/zinc/27/52/53/191275253.db2.gz VGJGUROWVVBEIT-HUUCEWRRSA-N 1 2 320.437 0.999 50 0 DCAALO C[C@H](CNC(=O)NC[C@@H]1CN(C)CC[N@H+]1C)Oc1ccccc1 ZINC000073060658 191275258 /nfs/dbraw/zinc/27/52/58/191275258.db2.gz VGJGUROWVVBEIT-HUUCEWRRSA-N 1 2 320.437 0.999 50 0 DCAALO Cc1ccc(-n2ncc3c2nc[nH+]c3N(CCO)CCO)cc1 ZINC000004355021 181101910 /nfs/dbraw/zinc/10/19/10/181101910.db2.gz XJEKKNAYXLAYHG-UHFFFAOYSA-N 1 2 313.361 0.915 50 0 DCAALO CCc1[nH+]c2ccccc2n1CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000005265907 181223888 /nfs/dbraw/zinc/22/38/88/181223888.db2.gz NFEBRIMDMWDCDI-LLVKDONJSA-N 1 2 321.402 0.902 50 0 DCAALO COc1ccccc1S(=O)(=O)N1CC[NH+](C[C@H](C)O)CC1 ZINC000085467216 192510289 /nfs/dbraw/zinc/51/02/89/192510289.db2.gz UXLOYWMXGFMSKY-LBPRGKRZSA-N 1 2 314.407 0.382 50 0 DCAALO CC[C@@H](CO)NC(=O)NCc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC000187351984 200100206 /nfs/dbraw/zinc/10/02/06/200100206.db2.gz ILGYSNSKARWARD-JSGCOSHPSA-N 1 2 322.409 0.877 50 0 DCAALO CCc1noc([C@@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)n1 ZINC000091391127 193049469 /nfs/dbraw/zinc/04/94/69/193049469.db2.gz LBVPDQJNIJKIOH-GFCCVEGCSA-N 1 2 308.382 0.670 50 0 DCAALO Cc1cc(N2CCC3(CCC(=O)N(CCO)C3)CC2)nc[nH+]1 ZINC000091793093 193109286 /nfs/dbraw/zinc/10/92/86/193109286.db2.gz OGNZUCBOEOUHBW-UHFFFAOYSA-N 1 2 304.394 0.986 50 0 DCAALO COCC(=O)NCCn1ncc2c1nc[nH+]c2N1CCCC1 ZINC000011665907 181698415 /nfs/dbraw/zinc/69/84/15/181698415.db2.gz BVZLSQWCSJEKKD-UHFFFAOYSA-N 1 2 304.354 0.189 50 0 DCAALO COc1cccc(OC)c1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000019361274 182118929 /nfs/dbraw/zinc/11/89/29/182118929.db2.gz ITCQMBXERFBNNJ-ZDUSSCGKSA-N 1 2 310.394 0.691 50 0 DCAALO CC(=O)c1cc2c(cc1NC(=O)CN1CC[NH+](C)CC1)OCO2 ZINC000022858942 182337558 /nfs/dbraw/zinc/33/75/58/182337558.db2.gz DNCLERRKCDJSBJ-UHFFFAOYSA-N 1 2 319.361 0.804 50 0 DCAALO CC[N@H+](CCO)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000024671628 182386838 /nfs/dbraw/zinc/38/68/38/182386838.db2.gz DTWYEXNEHKQIHW-UHFFFAOYSA-N 1 2 307.350 0.755 50 0 DCAALO CC[N@@H+](CCO)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000024671628 182386840 /nfs/dbraw/zinc/38/68/40/182386840.db2.gz DTWYEXNEHKQIHW-UHFFFAOYSA-N 1 2 307.350 0.755 50 0 DCAALO O=C(Cn1ccccc1=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000040489085 183079174 /nfs/dbraw/zinc/07/91/74/183079174.db2.gz GUNCEERUEQNFFX-UHFFFAOYSA-N 1 2 301.346 0.786 50 0 DCAALO O=C([C@@H]1CCC[N@H+](Cc2nnnn2C2CC2)C1)N1CCOCC1 ZINC000040494073 183080425 /nfs/dbraw/zinc/08/04/25/183080425.db2.gz SVGMPTJEZSPJTH-GFCCVEGCSA-N 1 2 320.397 0.079 50 0 DCAALO O=C([C@@H]1CCC[N@@H+](Cc2nnnn2C2CC2)C1)N1CCOCC1 ZINC000040494073 183080426 /nfs/dbraw/zinc/08/04/26/183080426.db2.gz SVGMPTJEZSPJTH-GFCCVEGCSA-N 1 2 320.397 0.079 50 0 DCAALO C[C@H](CNS(=O)(=O)N1CCC(C)CC1)[NH+]1CCOCC1 ZINC000040510942 183086873 /nfs/dbraw/zinc/08/68/73/183086873.db2.gz JCVKCLMKXRKHNS-CYBMUJFWSA-N 1 2 305.444 0.273 50 0 DCAALO CC(C)N(C)S(=O)(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000040528073 183093657 /nfs/dbraw/zinc/09/36/57/183093657.db2.gz CTTYOVNNONTMGQ-UHFFFAOYSA-N 1 2 312.439 0.784 50 0 DCAALO O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccnc(-n2cc[nH+]c2)c1 ZINC000058379477 184110513 /nfs/dbraw/zinc/11/05/13/184110513.db2.gz KWJSMLGDFNJFDG-LLVKDONJSA-N 1 2 320.374 0.432 50 0 DCAALO CCOc1ncccc1C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000063760048 184287751 /nfs/dbraw/zinc/28/77/51/184287751.db2.gz ZHAOAXSVRQBWSQ-UHFFFAOYSA-N 1 2 306.366 0.114 50 0 DCAALO CCOc1ncccc1C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000063760048 184287752 /nfs/dbraw/zinc/28/77/52/184287752.db2.gz ZHAOAXSVRQBWSQ-UHFFFAOYSA-N 1 2 306.366 0.114 50 0 DCAALO Cn1c2ccc(F)cc2nc(C[N@H+](C)CC(=O)NC2CC2)c1=O ZINC000065458797 184347996 /nfs/dbraw/zinc/34/79/96/184347996.db2.gz CENAVSURUMGYLA-UHFFFAOYSA-N 1 2 318.352 0.783 50 0 DCAALO Cn1c2ccc(F)cc2nc(C[N@@H+](C)CC(=O)NC2CC2)c1=O ZINC000065458797 184347997 /nfs/dbraw/zinc/34/79/97/184347997.db2.gz CENAVSURUMGYLA-UHFFFAOYSA-N 1 2 318.352 0.783 50 0 DCAALO CC(C)CN1C[C@H](C(=O)N[C@@H]2CCc3[nH+]ccn3C2)CC1=O ZINC000065463245 184349776 /nfs/dbraw/zinc/34/97/76/184349776.db2.gz WNRFVCLZDNZXLQ-CHWSQXEVSA-N 1 2 304.394 0.819 50 0 DCAALO CCn1cnnc1C[NH2+]Cc1c(C)nn(C)c1N1CCOCC1 ZINC000065479732 184352688 /nfs/dbraw/zinc/35/26/88/184352688.db2.gz KEMCAYRRTOPRHI-UHFFFAOYSA-N 1 2 319.413 0.466 50 0 DCAALO C[C@H](C(N)=O)[NH+]1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000069417551 184513378 /nfs/dbraw/zinc/51/33/78/184513378.db2.gz UHEIQUVKTGHHRE-SNVBAGLBSA-N 1 2 321.406 0.790 50 0 DCAALO Cc1noc([C@H](C)N2CC[NH+](CCn3ccccc3=O)CC2)n1 ZINC000069348218 184507981 /nfs/dbraw/zinc/50/79/81/184507981.db2.gz TWFOBUZBPTYBJV-ZDUSSCGKSA-N 1 2 317.393 0.919 50 0 DCAALO Cc1sc(-n2cnnn2)c(C(=O)NCCn2cc[nH+]c2)c1C ZINC000524733797 257213161 /nfs/dbraw/zinc/21/31/61/257213161.db2.gz PWJOSMQAWBOLKB-UHFFFAOYSA-N 1 2 317.378 0.967 50 0 DCAALO O=C(CN1CC[NH2+]CC1=O)N1CCO[C@H](c2ccccc2F)C1 ZINC000237876606 257237724 /nfs/dbraw/zinc/23/77/24/257237724.db2.gz IKDSGBLHRMOGOP-AWEZNQCLSA-N 1 2 321.352 0.157 50 0 DCAALO Cc1cccc2ncc(C(=O)N3CCn4c[nH+]cc4C3)c(=O)n12 ZINC000426728247 257243875 /nfs/dbraw/zinc/24/38/75/257243875.db2.gz IWNCSEQEYNYMDJ-UHFFFAOYSA-N 1 2 309.329 0.855 50 0 DCAALO Cc1[nH+]c2ccccn2c1CC(=O)N1C[C@@H](CO)[C@H](CO)C1 ZINC000426598813 257245831 /nfs/dbraw/zinc/24/58/31/257245831.db2.gz DMWSGDHMMDABJX-STQMWFEESA-N 1 2 303.362 0.244 50 0 DCAALO Cc1[nH+]c2ccccn2c1CC(=O)N1CCN2C(=O)OC[C@H]2C1 ZINC000426582916 257246383 /nfs/dbraw/zinc/24/63/83/257246383.db2.gz WIEVLDCSHSMFLQ-GFCCVEGCSA-N 1 2 314.345 0.848 50 0 DCAALO Nc1cc(N)[nH+]c(SCc2cc(=O)n3ccccc3n2)n1 ZINC000011392634 395686410 /nfs/dbraw/zinc/68/64/10/395686410.db2.gz NHHUVLCTYALISL-UHFFFAOYSA-N 1 2 300.347 0.941 50 0 DCAALO Nc1nccnc1C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000025291109 395693396 /nfs/dbraw/zinc/69/33/96/395693396.db2.gz QHZDOMMJDMJSBF-UHFFFAOYSA-N 1 2 314.349 0.220 50 0 DCAALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)c1ccc(=O)[nH]n1 ZINC000031943267 395708693 /nfs/dbraw/zinc/70/86/93/395708693.db2.gz IYSVFUTZJGYVKT-AWEZNQCLSA-N 1 2 324.406 0.120 50 0 DCAALO CN1C[C@@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)CC1=O ZINC000032296078 395710269 /nfs/dbraw/zinc/71/02/69/395710269.db2.gz HBRJBYSAAGYQJB-ZDUSSCGKSA-N 1 2 318.377 0.013 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCCCC1)[C@H]1CNC(=O)N1 ZINC000089773259 395714942 /nfs/dbraw/zinc/71/49/42/395714942.db2.gz LWVLHKKMEMYJFB-GFCCVEGCSA-N 1 2 303.366 0.370 50 0 DCAALO O=C(NCc1cc[nH]n1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000089794013 395715387 /nfs/dbraw/zinc/71/53/87/395715387.db2.gz XSZQXTVXWPHNAE-UHFFFAOYSA-N 1 2 300.366 0.832 50 0 DCAALO C[C@@H]1C[NH+]=C(N2CCN(CC(=O)NCC(F)(F)F)CC2)S1 ZINC000089941282 395716979 /nfs/dbraw/zinc/71/69/79/395716979.db2.gz WZVVTUHUWDEEHD-SECBINFHSA-N 1 2 324.372 0.774 50 0 DCAALO COc1cccc(N2CC[NH+](CC(=O)N3CCNC3=O)CC2)c1 ZINC000035300790 395720269 /nfs/dbraw/zinc/72/02/69/395720269.db2.gz MYTVEEXLSIFOQQ-UHFFFAOYSA-N 1 2 318.377 0.369 50 0 DCAALO O=C1C[C@H]([NH2+][C@@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccc1 ZINC000036853106 395724605 /nfs/dbraw/zinc/72/46/05/395724605.db2.gz WBHBBEUMIDCPBF-PWSUYJOCSA-N 1 2 308.359 0.095 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)NC[C@@H]1CCCO1 ZINC000029636186 395699143 /nfs/dbraw/zinc/69/91/43/395699143.db2.gz RVRCVMLZUXWUBA-AWEZNQCLSA-N 1 2 319.405 0.809 50 0 DCAALO CCN(C[C@H]1C[N@H+](CCn2cccn2)CCO1)c1cccnn1 ZINC000084774632 395699460 /nfs/dbraw/zinc/69/94/60/395699460.db2.gz YXBMSHFRJYRYMU-OAHLLOKOSA-N 1 2 316.409 0.900 50 0 DCAALO CCN(C[C@H]1C[N@@H+](CCn2cccn2)CCO1)c1cccnn1 ZINC000084774632 395699463 /nfs/dbraw/zinc/69/94/63/395699463.db2.gz YXBMSHFRJYRYMU-OAHLLOKOSA-N 1 2 316.409 0.900 50 0 DCAALO O=C(Cn1ncc2ccccc2c1=O)N1CCc2[nH]c[nH+]c2C1 ZINC000096140866 395746098 /nfs/dbraw/zinc/74/60/98/395746098.db2.gz BKVHYVBSVIFJCL-UHFFFAOYSA-N 1 2 309.329 0.705 50 0 DCAALO O=C(Cn1ncc2ccccc2c1=O)N1CCc2[nH+]c[nH]c2C1 ZINC000096140866 395746100 /nfs/dbraw/zinc/74/61/00/395746100.db2.gz BKVHYVBSVIFJCL-UHFFFAOYSA-N 1 2 309.329 0.705 50 0 DCAALO Cc1c(CNc2cnn(CC[NH+]3CCOCC3)c2)cnn1C ZINC000096493829 395754287 /nfs/dbraw/zinc/75/42/87/395754287.db2.gz TXRPZRQICGNKBR-UHFFFAOYSA-N 1 2 304.398 0.869 50 0 DCAALO Cc1csc(=O)n1CC[NH+]1CCN(c2cnccn2)CC1 ZINC000044906714 395759712 /nfs/dbraw/zinc/75/97/12/395759712.db2.gz BGLAVYTZTGCCGZ-UHFFFAOYSA-N 1 2 305.407 0.830 50 0 DCAALO CCCOCC[NH+]1CCN(C(=O)c2cc(=O)c(OC)c[nH]2)CC1 ZINC000097813776 395761126 /nfs/dbraw/zinc/76/11/26/395761126.db2.gz VMNASBJIVSHCQH-UHFFFAOYSA-N 1 2 323.393 0.568 50 0 DCAALO O=C(C[C@H]1NC(=O)NC1=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000097990087 395761507 /nfs/dbraw/zinc/76/15/07/395761507.db2.gz RGBDDWMVCYXGLK-GFCCVEGCSA-N 1 2 313.317 0.087 50 0 DCAALO CN1C[C@@H](C(=O)N2CC[NH+](Cc3ccncc3)CC2)CC1=O ZINC000046162747 395771322 /nfs/dbraw/zinc/77/13/22/395771322.db2.gz GLXNNZBVIFMIOG-AWEZNQCLSA-N 1 2 302.378 0.204 50 0 DCAALO O=C(Cc1c[nH]c[nH+]1)N[C@@H]1CCOC[C@H]1OCc1ccccn1 ZINC000223460538 395854967 /nfs/dbraw/zinc/85/49/67/395854967.db2.gz IDRSVWDRWHARJM-HUUCEWRRSA-N 1 2 316.361 0.838 50 0 DCAALO O=C(Cc1c[nH+]c[nH]1)N[C@@H]1CCOC[C@H]1OCc1ccccn1 ZINC000223460538 395854971 /nfs/dbraw/zinc/85/49/71/395854971.db2.gz IDRSVWDRWHARJM-HUUCEWRRSA-N 1 2 316.361 0.838 50 0 DCAALO C[C@@H](C(=O)NCc1[nH]cc[nH+]1)N(c1ccccc1)S(C)(=O)=O ZINC000055132078 395912210 /nfs/dbraw/zinc/91/22/10/395912210.db2.gz FXTJDGBKPMTECN-NSHDSACASA-N 1 2 322.390 0.881 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@@H+]([C@@H]2C[C@@H](C)OC2=O)C1 ZINC000229825500 395876146 /nfs/dbraw/zinc/87/61/46/395876146.db2.gz SMHVSYLVBRZBOH-OASPWFOLSA-N 1 2 322.365 0.505 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+]([C@@H]2C[C@@H](C)OC2=O)C1 ZINC000229825500 395876148 /nfs/dbraw/zinc/87/61/48/395876148.db2.gz SMHVSYLVBRZBOH-OASPWFOLSA-N 1 2 322.365 0.505 50 0 DCAALO COCCNC(=O)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000053506352 395885052 /nfs/dbraw/zinc/88/50/52/395885052.db2.gz GXDKKWCTGADZSA-UHFFFAOYSA-N 1 2 317.393 0.808 50 0 DCAALO O=C(NCC[NH+]1CCN(c2ccccc2)CC1)C(=O)NC1CC1 ZINC000056997760 395937110 /nfs/dbraw/zinc/93/71/10/395937110.db2.gz RZLYUDIKPBETPO-UHFFFAOYSA-N 1 2 316.405 0.203 50 0 DCAALO CCCNC(=O)C(=O)NCC[NH+]1CCN(c2ccccc2)CC1 ZINC000056997714 395937135 /nfs/dbraw/zinc/93/71/35/395937135.db2.gz JAFGLYUZCFGQIZ-UHFFFAOYSA-N 1 2 318.421 0.451 50 0 DCAALO O=C(Cn1cccn1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000071863665 396119815 /nfs/dbraw/zinc/11/98/15/396119815.db2.gz XOILYZJAMKCHOI-INIZCTEOSA-N 1 2 314.389 0.761 50 0 DCAALO C/C=C/C=C/C(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000071896373 396123295 /nfs/dbraw/zinc/12/32/95/396123295.db2.gz RICRYDUYPCCOKB-BIVGAZQVSA-N 1 2 321.421 0.510 50 0 DCAALO C[C@H](NC(=O)C[N@@H+]1CCc2nn(C)c(=O)cc2C1)c1ccco1 ZINC000072302370 396130734 /nfs/dbraw/zinc/13/07/34/396130734.db2.gz MFAQLNGKQZCONP-NSHDSACASA-N 1 2 316.361 0.609 50 0 DCAALO C[C@H](NC(=O)C[N@H+]1CCc2nn(C)c(=O)cc2C1)c1ccco1 ZINC000072302370 396130736 /nfs/dbraw/zinc/13/07/36/396130736.db2.gz MFAQLNGKQZCONP-NSHDSACASA-N 1 2 316.361 0.609 50 0 DCAALO CN(C(=O)C[NH+]1CCN([C@@H]2CCOC2=O)CC1)C1CCCCC1 ZINC000069560661 396082916 /nfs/dbraw/zinc/08/29/16/396082916.db2.gz BGZQFIFBHIKKDO-OAHLLOKOSA-N 1 2 323.437 0.711 50 0 DCAALO C[C@H](C(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1)N1CCCCC1=O ZINC000076055053 396194982 /nfs/dbraw/zinc/19/49/82/396194982.db2.gz BALFSZAZMDGRQM-RBSFLKMASA-N 1 2 323.437 0.567 50 0 DCAALO O=c1[nH]c2ccc(NC(=S)NCC[NH+]3CCOCC3)cc2[nH]1 ZINC000025228311 415163404 /nfs/dbraw/zinc/16/34/04/415163404.db2.gz GWBWBYNIASEAJX-UHFFFAOYSA-N 1 2 321.406 0.475 50 0 DCAALO CCNC(=O)C1CC[NH+]([C@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000027414711 415173240 /nfs/dbraw/zinc/17/32/40/415173240.db2.gz PZRFFBNLUVPXCU-SNVBAGLBSA-N 1 2 321.429 0.429 50 0 DCAALO O=C(CN1CCCC1=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000044908546 415232614 /nfs/dbraw/zinc/23/26/14/415232614.db2.gz UQRTVQQNXKFNCE-UHFFFAOYSA-N 1 2 318.377 0.157 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)C1CCN(C(N)=O)CC1 ZINC000046940726 415262513 /nfs/dbraw/zinc/26/25/13/415262513.db2.gz VNQZCIOSXHEGOX-UHFFFAOYSA-N 1 2 305.382 0.555 50 0 DCAALO CCc1nc([C@H]2CCC[N@@H+]2CCCN2C(=O)CNC2=O)no1 ZINC000075573261 415445570 /nfs/dbraw/zinc/44/55/70/415445570.db2.gz DFZWCLVDPSYWDD-SNVBAGLBSA-N 1 2 307.354 0.711 50 0 DCAALO CCc1nc([C@H]2CCC[N@H+]2CCCN2C(=O)CNC2=O)no1 ZINC000075573261 415445592 /nfs/dbraw/zinc/44/55/92/415445592.db2.gz DFZWCLVDPSYWDD-SNVBAGLBSA-N 1 2 307.354 0.711 50 0 DCAALO O=C1NC[C@@H]2C[N@H+](C/C=C/c3ccc(F)cc3)CCN2C1=O ZINC000091866602 415538458 /nfs/dbraw/zinc/53/84/58/415538458.db2.gz OGIVKALTSATZGT-VSZDKKFSSA-N 1 2 303.337 0.482 50 0 DCAALO O=C1NC[C@@H]2C[N@@H+](C/C=C/c3ccc(F)cc3)CCN2C1=O ZINC000091866602 415538463 /nfs/dbraw/zinc/53/84/63/415538463.db2.gz OGIVKALTSATZGT-VSZDKKFSSA-N 1 2 303.337 0.482 50 0 DCAALO CC[C@@H](O)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000095381644 415559782 /nfs/dbraw/zinc/55/97/82/415559782.db2.gz PKGLVORWVWFRAY-OAHLLOKOSA-N 1 2 312.435 0.905 50 0 DCAALO COCCn1c[nH+]cc1CNC(=O)c1ccc(N(C)C)nc1 ZINC000299758712 416064110 /nfs/dbraw/zinc/06/41/10/416064110.db2.gz LDWBWXBBBSEKLB-UHFFFAOYSA-N 1 2 303.366 0.921 50 0 DCAALO O=C([C@H]1CCS(=O)(=O)C1)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000299779494 416066708 /nfs/dbraw/zinc/06/67/08/416066708.db2.gz RYUWLCJNBUCXQV-LBPRGKRZSA-N 1 2 324.402 0.886 50 0 DCAALO Cc1cc(CC(=O)N2CCN(CC[NH+]3CCOCC3)CC2)on1 ZINC000299796059 416070749 /nfs/dbraw/zinc/07/07/49/416070749.db2.gz LOSDDNZQOMIRMG-UHFFFAOYSA-N 1 2 322.409 0.002 50 0 DCAALO Cc1cc(CC(=O)N2CC[NH+](CCN3CCOCC3)CC2)on1 ZINC000299796059 416070754 /nfs/dbraw/zinc/07/07/54/416070754.db2.gz LOSDDNZQOMIRMG-UHFFFAOYSA-N 1 2 322.409 0.002 50 0 DCAALO C[N@@H+]1CCO[C@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1 ZINC000170591191 416026728 /nfs/dbraw/zinc/02/67/28/416026728.db2.gz ATHNXGZAMGIPRW-YBTHPKLGSA-N 1 2 300.355 0.832 50 0 DCAALO C[N@H+]1CCO[C@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1 ZINC000170591191 416026731 /nfs/dbraw/zinc/02/67/31/416026731.db2.gz ATHNXGZAMGIPRW-YBTHPKLGSA-N 1 2 300.355 0.832 50 0 DCAALO Cc1[nH]c(CN2CCN(c3ncccc3C(N)=O)CC2)c[nH+]1 ZINC000216161386 416327565 /nfs/dbraw/zinc/32/75/65/416327565.db2.gz INBVUXFOVCHCRV-UHFFFAOYSA-N 1 2 300.366 0.534 50 0 DCAALO Cc1[nH]cc(CN2CCN(c3ncccc3C(N)=O)CC2)[nH+]1 ZINC000216161386 416327566 /nfs/dbraw/zinc/32/75/66/416327566.db2.gz INBVUXFOVCHCRV-UHFFFAOYSA-N 1 2 300.366 0.534 50 0 DCAALO C[C@@H](NC(=O)N(C)CCCn1cc[nH+]c1)c1nnnn1C1CC1 ZINC000241586462 416330049 /nfs/dbraw/zinc/33/00/49/416330049.db2.gz OWELGDZSTDDWBL-LLVKDONJSA-N 1 2 318.385 0.997 50 0 DCAALO C[N@H+](CC(=O)N1CCN2C(=O)OC[C@@H]2C1)Cc1ccncc1 ZINC000244764096 416330630 /nfs/dbraw/zinc/33/06/30/416330630.db2.gz PBILTWLAXPTYAD-ZDUSSCGKSA-N 1 2 304.350 0.176 50 0 DCAALO C[N@@H+](CC(=O)N1CCN2C(=O)OC[C@@H]2C1)Cc1ccncc1 ZINC000244764096 416330631 /nfs/dbraw/zinc/33/06/31/416330631.db2.gz PBILTWLAXPTYAD-ZDUSSCGKSA-N 1 2 304.350 0.176 50 0 DCAALO Cn1cccc1C[NH+]1CC(n2cc(C(=O)NCC3CC3)nn2)C1 ZINC000575552253 417539919 /nfs/dbraw/zinc/53/99/19/417539919.db2.gz XHXDKHAJMSZVQA-UHFFFAOYSA-N 1 2 314.393 0.813 50 0 DCAALO O=C(/C=C/c1ccco1)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1 ZINC000069667199 295396510 /nfs/dbraw/zinc/39/65/10/295396510.db2.gz LVIZBKQVMYUBEC-IHDARNGBSA-N 1 2 324.402 0.670 50 0 DCAALO C[C@@H]([NH2+]Cc1nnc2n1CCCC2)C(=O)NC(=O)NC(C)(C)C ZINC000089448407 332069451 /nfs/dbraw/zinc/06/94/51/332069451.db2.gz DNYIVBQHQCQFPS-SNVBAGLBSA-N 1 2 322.413 0.717 50 0 DCAALO O=S(=O)(N[C@@H]1CCC[N@H+](Cc2cccnc2)C1)N1CCCC1 ZINC000534640943 334311164 /nfs/dbraw/zinc/31/11/64/334311164.db2.gz RZIAQLFUCFDQIA-OAHLLOKOSA-N 1 2 324.450 0.976 50 0 DCAALO O=S(=O)(N[C@@H]1CCC[N@@H+](Cc2cccnc2)C1)N1CCCC1 ZINC000534640943 334311166 /nfs/dbraw/zinc/31/11/66/334311166.db2.gz RZIAQLFUCFDQIA-OAHLLOKOSA-N 1 2 324.450 0.976 50 0 DCAALO Cn1ncc2c1nc(N1CCO[C@@H](c3nccs3)C1)[nH+]c2N ZINC000276264944 534836669 /nfs/dbraw/zinc/83/66/69/534836669.db2.gz NIXANOPUHRXRQD-SECBINFHSA-N 1 2 317.378 0.980 50 0 DCAALO Cc1cccc(CC(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)c1 ZINC000083002101 545695588 /nfs/dbraw/zinc/69/55/88/545695588.db2.gz LLDGMYQHWJRPTL-MRXNPFEDSA-N 1 2 306.406 0.689 50 0 DCAALO Cc1cnc(CN(C)[C@H]2CC[N@H+](CCS(C)(=O)=O)C2)o1 ZINC000084258872 545700984 /nfs/dbraw/zinc/70/09/84/545700984.db2.gz UAHBQYDZUSIJFW-LBPRGKRZSA-N 1 2 301.412 0.534 50 0 DCAALO Cc1cnc(CN(C)[C@H]2CC[N@@H+](CCS(C)(=O)=O)C2)o1 ZINC000084258872 545700992 /nfs/dbraw/zinc/70/09/92/545700992.db2.gz UAHBQYDZUSIJFW-LBPRGKRZSA-N 1 2 301.412 0.534 50 0 DCAALO Cc1nnc(CNC(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)[nH]1 ZINC000426381816 661561062 /nfs/dbraw/zinc/56/10/62/661561062.db2.gz VSNJOGHVEPDOQQ-CYBMUJFWSA-N 1 2 322.413 0.509 50 0 DCAALO Cc1nc(N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc[nH+]1 ZINC001704307828 1179967941 /nfs/dbraw/zinc/96/79/41/1179967941.db2.gz FDYMMCYVPYACPG-QWRGUYRKSA-N 1 2 300.384 0.103 50 0 DCAALO OC[C@]1(O)CCOC2(CC[NH+](Cc3nc(C4CC4)no3)CC2)C1 ZINC001704324643 1179972691 /nfs/dbraw/zinc/97/26/91/1179972691.db2.gz BVAXPBCUXQBDKO-HNNXBMFYSA-N 1 2 323.393 0.815 50 0 DCAALO CCc1[nH+]ccn1CCC(=O)N1CCN(Cc2nc[nH]n2)CC1 ZINC000823557128 758254085 /nfs/dbraw/zinc/25/40/85/758254085.db2.gz DCNOGKUKRWZSDI-UHFFFAOYSA-N 1 2 317.397 0.298 50 0 DCAALO CCc1[nH+]ccn1CCC(=O)N1CCN(Cc2nnc[nH]2)CC1 ZINC000823557128 758254096 /nfs/dbraw/zinc/25/40/96/758254096.db2.gz DCNOGKUKRWZSDI-UHFFFAOYSA-N 1 2 317.397 0.298 50 0 DCAALO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)CCCS(N)(=O)=O ZINC000827984550 758905921 /nfs/dbraw/zinc/90/59/21/758905921.db2.gz YOSDTODOXKJNTD-LLVKDONJSA-N 1 2 316.427 0.483 50 0 DCAALO C[C@@H](C(=O)NCCc1c[nH+]c[nH]1)n1nnc2ccccc2c1=O ZINC000095480229 185373524 /nfs/dbraw/zinc/37/35/24/185373524.db2.gz LUHZVULGORVFIX-JTQLQIEISA-N 1 2 312.333 0.435 50 0 DCAALO C[C@@H](C(=O)NCCc1c[nH]c[nH+]1)n1nnc2ccccc2c1=O ZINC000095480229 185373525 /nfs/dbraw/zinc/37/35/25/185373525.db2.gz LUHZVULGORVFIX-JTQLQIEISA-N 1 2 312.333 0.435 50 0 DCAALO CCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CN2CCOCC2)C1 ZINC000095498714 185374400 /nfs/dbraw/zinc/37/44/00/185374400.db2.gz JERUZSJYZYQUNR-CQSZACIVSA-N 1 2 306.410 0.941 50 0 DCAALO O=C([C@H]1C[NH2+]CC(=O)N1)N1CC(Oc2ccccc2Cl)C1 ZINC000095390572 185351429 /nfs/dbraw/zinc/35/14/29/185351429.db2.gz SRDIVRHRKREWSN-LLVKDONJSA-N 1 2 309.753 0.018 50 0 DCAALO C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@H]1[NH+]1CCOCC1 ZINC000072300425 191113762 /nfs/dbraw/zinc/11/37/62/191113762.db2.gz KEJLBYXBBNYFPE-MGPQQGTHSA-N 1 2 309.410 0.034 50 0 DCAALO COCCC(=O)N1CCC[C@@H](c2nnc(C[NH+](C)C)n2C)C1 ZINC000072425574 191159918 /nfs/dbraw/zinc/15/99/18/191159918.db2.gz BLJOMMUOHNVIHS-GFCCVEGCSA-N 1 2 309.414 0.619 50 0 DCAALO CC(=O)N[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)C(C)C ZINC000005062500 181199110 /nfs/dbraw/zinc/19/91/10/181199110.db2.gz ZUAUOQSGPRLCLS-HNNXBMFYSA-N 1 2 304.394 0.891 50 0 DCAALO Cc1cc(C(=O)N2C[C@@H](C)[NH2+][C@H](C)C2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000154121008 237022083 /nfs/dbraw/zinc/02/20/83/237022083.db2.gz JXSMBUGCHPPXEF-RKDXNWHRSA-N 1 2 317.349 0.155 50 0 DCAALO Cc1[nH+]c2ccccn2c1CSc1nnc(C)c(=O)n1N ZINC000089547728 192814401 /nfs/dbraw/zinc/81/44/01/192814401.db2.gz IEZHOMWCOUCCNG-UHFFFAOYSA-N 1 2 302.363 0.909 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O ZINC000042535746 296008923 /nfs/dbraw/zinc/00/89/23/296008923.db2.gz JESBOMOVLKLFAM-RYUDHWBXSA-N 1 2 314.411 0.202 50 0 DCAALO Cc1nc(C[NH+]2CCC3(CCC(=O)N(CCO)C3)CC2)n(C)n1 ZINC000092107225 193160250 /nfs/dbraw/zinc/16/02/50/193160250.db2.gz LRZIUAOLLGXQAU-UHFFFAOYSA-N 1 2 321.425 0.320 50 0 DCAALO CN1C(=O)[C@H]2C[N@@H+](CCc3ccccc3)CN[C@@H]2N(C)C1=O ZINC000019324473 182116021 /nfs/dbraw/zinc/11/60/21/182116021.db2.gz ZBNKICCIUZBYMP-UONOGXRCSA-N 1 2 302.378 0.558 50 0 DCAALO CN1C(=O)[C@H]2C[N@H+](CCc3ccccc3)CN[C@@H]2N(C)C1=O ZINC000019324473 182116023 /nfs/dbraw/zinc/11/60/23/182116023.db2.gz ZBNKICCIUZBYMP-UONOGXRCSA-N 1 2 302.378 0.558 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(-n2cccn2)cc1 ZINC000020431978 182217158 /nfs/dbraw/zinc/21/71/58/182217158.db2.gz GQNPMWVGBIIAJN-UHFFFAOYSA-N 1 2 300.362 0.934 50 0 DCAALO COC(=O)c1cccc(S(=O)(=O)NCCn2cc[nH+]c2)c1 ZINC000024358177 182379492 /nfs/dbraw/zinc/37/94/92/182379492.db2.gz SGFGQFFAWQWIMD-UHFFFAOYSA-N 1 2 309.347 0.648 50 0 DCAALO NC(=O)C1CC[NH+](CC(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 ZINC000040468761 183073404 /nfs/dbraw/zinc/07/34/04/183073404.db2.gz ABBUJWVGGRTREF-UHFFFAOYSA-N 1 2 302.334 0.236 50 0 DCAALO C[C@H](CNC(=O)c1cnn(C)c1-n1cccc1)[NH+]1CCOCC1 ZINC000040512880 183088007 /nfs/dbraw/zinc/08/80/07/183088007.db2.gz JQYJLOVYTBRIPF-CYBMUJFWSA-N 1 2 317.393 0.661 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccn(-c2ccccc2)n1 ZINC000040513958 183089010 /nfs/dbraw/zinc/08/90/10/183089010.db2.gz YKKCEYNLBYBUBA-UHFFFAOYSA-N 1 2 300.362 0.934 50 0 DCAALO CCS(=O)(=O)N1CCC(Nc2[nH+]cnc3c2cnn3C)CC1 ZINC000042678360 183295440 /nfs/dbraw/zinc/29/54/40/183295440.db2.gz BCRCIAAXXQIZGH-UHFFFAOYSA-N 1 2 324.410 0.589 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)Nc2cc(C)nn2C)CC1 ZINC000065452934 184346537 /nfs/dbraw/zinc/34/65/37/184346537.db2.gz YMFUIHLJVTYRKQ-UHFFFAOYSA-N 1 2 308.386 0.014 50 0 DCAALO COCCNC(=O)C[N@H+](C)Cc1nc2ccccc2n(C)c1=O ZINC000065479571 184352552 /nfs/dbraw/zinc/35/25/52/184352552.db2.gz AXYNNTAOLXDUBS-UHFFFAOYSA-N 1 2 318.377 0.128 50 0 DCAALO COCCNC(=O)C[N@@H+](C)Cc1nc2ccccc2n(C)c1=O ZINC000065479571 184352554 /nfs/dbraw/zinc/35/25/54/184352554.db2.gz AXYNNTAOLXDUBS-UHFFFAOYSA-N 1 2 318.377 0.128 50 0 DCAALO CC[C@H](CO)NC(=O)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000065479750 184352719 /nfs/dbraw/zinc/35/27/19/184352719.db2.gz UTRHQEJUKTVPMY-TZMCWYRMSA-N 1 2 317.455 0.264 50 0 DCAALO O=C(c1cn[nH]n1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000071819788 184851948 /nfs/dbraw/zinc/85/19/48/184851948.db2.gz RVGAVOPTNVPVMS-UHFFFAOYSA-N 1 2 313.361 0.698 50 0 DCAALO COc1ccc(NC(=O)C[N@H+](CC(N)=O)C(C)C)c(OC)c1 ZINC000008532707 395684810 /nfs/dbraw/zinc/68/48/10/395684810.db2.gz NMGDGIMXAKJSSJ-UHFFFAOYSA-N 1 2 309.366 0.838 50 0 DCAALO COc1ccc(NC(=O)C[N@@H+](CC(N)=O)C(C)C)c(OC)c1 ZINC000008532707 395684811 /nfs/dbraw/zinc/68/48/11/395684811.db2.gz NMGDGIMXAKJSSJ-UHFFFAOYSA-N 1 2 309.366 0.838 50 0 DCAALO CC1(C)CC(=O)c2cnc(N3CC[NH+](CCO)CC3)nc2C1 ZINC000019938243 395691119 /nfs/dbraw/zinc/69/11/19/395691119.db2.gz LYOHAFNVQMFXRW-UHFFFAOYSA-N 1 2 304.394 0.746 50 0 DCAALO CCCNC(=O)C[NH+]1CCN(c2cc(Cl)nc(N)n2)CC1 ZINC000024056601 395692684 /nfs/dbraw/zinc/69/26/84/395692684.db2.gz NRYSSHRFRSCAFT-UHFFFAOYSA-N 1 2 312.805 0.360 50 0 DCAALO CC(C)NC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2ccccn2)CC1 ZINC000024572822 395693033 /nfs/dbraw/zinc/69/30/33/395693033.db2.gz XPYDVJBDXBOPPI-CYBMUJFWSA-N 1 2 319.409 0.826 50 0 DCAALO COc1ccc(Cc2c(N)nc(Cn3cncn3)[nH+]c2N)cc1 ZINC000002243944 395681373 /nfs/dbraw/zinc/68/13/73/395681373.db2.gz QAGHCSUIFCMYFV-UHFFFAOYSA-N 1 2 311.349 0.880 50 0 DCAALO CCN1C(=O)C[C@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C1=O ZINC000028740758 395696247 /nfs/dbraw/zinc/69/62/47/395696247.db2.gz CISBHSPZJXVBSQ-AWEZNQCLSA-N 1 2 303.362 0.662 50 0 DCAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)NC[C@H]1CCCO1 ZINC000029636190 395699105 /nfs/dbraw/zinc/69/91/05/395699105.db2.gz RVRCVMLZUXWUBA-CQSZACIVSA-N 1 2 319.405 0.809 50 0 DCAALO CS(=O)(=O)N1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000038530285 395732323 /nfs/dbraw/zinc/73/23/23/395732323.db2.gz VWWYWNMRPHYARH-UHFFFAOYSA-N 1 2 311.411 0.158 50 0 DCAALO CS(=O)(=O)N1CCN(c2cc(N3CCCC3)nc[nH+]2)CC1 ZINC000038530285 395732325 /nfs/dbraw/zinc/73/23/25/395732325.db2.gz VWWYWNMRPHYARH-UHFFFAOYSA-N 1 2 311.411 0.158 50 0 DCAALO COc1ccccc1N1CC[NH+](CCNS(C)(=O)=O)CC1 ZINC000038589681 395732521 /nfs/dbraw/zinc/73/25/21/395732521.db2.gz MTTBNGAJBCDVEW-UHFFFAOYSA-N 1 2 313.423 0.366 50 0 DCAALO OCCn1ncc2c1nc[nH+]c2NCCNc1cnccn1 ZINC000097200188 395755757 /nfs/dbraw/zinc/75/57/57/395755757.db2.gz YMXYZCUHALIZCC-UHFFFAOYSA-N 1 2 300.326 0.133 50 0 DCAALO CCn1c2ccccc2n(CC(=O)N[C@H](C)C(=O)N(C)C)c1=[NH2+] ZINC000101902380 395767512 /nfs/dbraw/zinc/76/75/12/395767512.db2.gz RHGKCFFSSQWWIB-LLVKDONJSA-N 1 2 317.393 0.535 50 0 DCAALO CN1C[C@@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)CC1=O ZINC000046176227 395772286 /nfs/dbraw/zinc/77/22/86/395772286.db2.gz GSVBBPGGYWZJLQ-ZDUSSCGKSA-N 1 2 302.378 0.204 50 0 DCAALO C[C@H]1CCNC(=O)[C@@H]1NC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000193750077 395778289 /nfs/dbraw/zinc/77/82/89/395778289.db2.gz UFQVSLHBXXBUJF-SMDDNHRTSA-N 1 2 315.377 0.701 50 0 DCAALO C[NH+](C)[C@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccco1 ZINC000048261377 395811461 /nfs/dbraw/zinc/81/14/61/395811461.db2.gz HCRBONQYZXICIS-GHMZBOCLSA-N 1 2 315.395 0.369 50 0 DCAALO Cc1nnc(N2CC[NH+](C[C@H](O)C(F)(F)F)CC2)nc1C ZINC000225454154 395860754 /nfs/dbraw/zinc/86/07/54/395860754.db2.gz KCEHMYWTGXKQGP-JTQLQIEISA-N 1 2 305.304 0.534 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1cnns1 ZINC000047414241 395792590 /nfs/dbraw/zinc/79/25/90/395792590.db2.gz AICNWXZLUYBDBC-UHFFFAOYSA-N 1 2 305.363 0.700 50 0 DCAALO C[C@@H](C(=O)NC[C@@H]1CCCO1)[NH+]1CCN(c2nccs2)CC1 ZINC000054620883 395903952 /nfs/dbraw/zinc/90/39/52/395903952.db2.gz XOLMBBSQYNTWHH-STQMWFEESA-N 1 2 324.450 0.949 50 0 DCAALO Cc1cc(=O)n(CC[NH+]2CCOCC2)c(N2CCCCC2)n1 ZINC000065307420 395992087 /nfs/dbraw/zinc/99/20/87/395992087.db2.gz YTBBJYMREQYYJR-UHFFFAOYSA-N 1 2 306.410 0.874 50 0 DCAALO Cn1nccc1CCN1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000253420722 396027870 /nfs/dbraw/zinc/02/78/70/396027870.db2.gz LDCNAMOKUGSKKX-UHFFFAOYSA-N 1 2 319.453 0.593 50 0 DCAALO CC(C)Cc1cc(C[N@@H+]2CCN3CCN(C)C(=O)[C@@H]3C2)[nH]n1 ZINC000067654437 396030061 /nfs/dbraw/zinc/03/00/61/396030061.db2.gz DVEYLTYNUJMOQS-HNNXBMFYSA-N 1 2 305.426 0.566 50 0 DCAALO CC(C)Cc1cc(C[N@H+]2CCN3CCN(C)C(=O)[C@@H]3C2)[nH]n1 ZINC000067654437 396030062 /nfs/dbraw/zinc/03/00/62/396030062.db2.gz DVEYLTYNUJMOQS-HNNXBMFYSA-N 1 2 305.426 0.566 50 0 DCAALO CC(C)Cc1cc(C[N@@H+]2CCN3CCN(C)C(=O)[C@@H]3C2)n[nH]1 ZINC000067654437 396030064 /nfs/dbraw/zinc/03/00/64/396030064.db2.gz DVEYLTYNUJMOQS-HNNXBMFYSA-N 1 2 305.426 0.566 50 0 DCAALO CC(C)Cc1cc(C[N@H+]2CCN3CCN(C)C(=O)[C@@H]3C2)n[nH]1 ZINC000067654437 396030066 /nfs/dbraw/zinc/03/00/66/396030066.db2.gz DVEYLTYNUJMOQS-HNNXBMFYSA-N 1 2 305.426 0.566 50 0 DCAALO NC(=O)[C@@H]1CCC[N@H+](CC(=O)N=c2[nH]c3ccccc3[nH]2)C1 ZINC000067871810 396036804 /nfs/dbraw/zinc/03/68/04/396036804.db2.gz RYJOGHVFZZWFSX-SNVBAGLBSA-N 1 2 301.350 0.121 50 0 DCAALO NC(=O)[C@@H]1CCC[N@@H+](CC(=O)N=c2[nH]c3ccccc3[nH]2)C1 ZINC000067871810 396036808 /nfs/dbraw/zinc/03/68/08/396036808.db2.gz RYJOGHVFZZWFSX-SNVBAGLBSA-N 1 2 301.350 0.121 50 0 DCAALO Cn1c(CO)nnc1C1CC[NH+](Cc2nnc(C3CC3)o2)CC1 ZINC000252482352 396020091 /nfs/dbraw/zinc/02/00/91/396020091.db2.gz DDRJBBXDNXANAW-UHFFFAOYSA-N 1 2 318.381 0.947 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[C@H]1CNc1nc[nH+]c(N)c1Cl ZINC000277893249 396093011 /nfs/dbraw/zinc/09/30/11/396093011.db2.gz TUVWVWXHSHMOOJ-JGVFFNPUSA-N 1 2 319.818 0.842 50 0 DCAALO CS(=O)(=O)N[C@@H]1CCC[C@H]1CNc1[nH+]cnc(N)c1Cl ZINC000277893249 396093012 /nfs/dbraw/zinc/09/30/12/396093012.db2.gz TUVWVWXHSHMOOJ-JGVFFNPUSA-N 1 2 319.818 0.842 50 0 DCAALO Cc1nc(-n2cccn2)cc(N2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3C2)[nH+]1 ZINC000071416330 396113171 /nfs/dbraw/zinc/11/31/71/396113171.db2.gz DONAGIKNTRWCKF-CRWXNKLISA-N 1 2 315.377 0.539 50 0 DCAALO Cn1cc(C(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)cn1 ZINC000071863650 396119420 /nfs/dbraw/zinc/11/94/20/396119420.db2.gz ACVIWVRMVZIIRO-INIZCTEOSA-N 1 2 314.389 0.912 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2cnc(C)s2)CC1 ZINC000071881971 396122988 /nfs/dbraw/zinc/12/29/88/396122988.db2.gz UGOFFROWNZWTHT-GFCCVEGCSA-N 1 2 313.423 0.607 50 0 DCAALO Cc1nsc(N2CCC[N@H+](CC(=O)NCC3CC3)CC2)n1 ZINC000075967711 396190984 /nfs/dbraw/zinc/19/09/84/396190984.db2.gz FGQZPBNEHTXHFG-UHFFFAOYSA-N 1 2 309.439 0.885 50 0 DCAALO Cc1nsc(N2CCC[N@@H+](CC(=O)NCC3CC3)CC2)n1 ZINC000075967711 396190987 /nfs/dbraw/zinc/19/09/87/396190987.db2.gz FGQZPBNEHTXHFG-UHFFFAOYSA-N 1 2 309.439 0.885 50 0 DCAALO CCc1cnc(CN(C(C)=O)[C@H]2CC[N@@H+]([C@@H]3CCOC3=O)C2)o1 ZINC000078892305 396256209 /nfs/dbraw/zinc/25/62/09/396256209.db2.gz CXWGGNKRUDIKNM-GXTWGEPZSA-N 1 2 321.377 0.975 50 0 DCAALO CCc1cnc(CN(C(C)=O)[C@H]2CC[N@H+]([C@@H]3CCOC3=O)C2)o1 ZINC000078892305 396256212 /nfs/dbraw/zinc/25/62/12/396256212.db2.gz CXWGGNKRUDIKNM-GXTWGEPZSA-N 1 2 321.377 0.975 50 0 DCAALO Cn1cc(Cl)cc1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000192708509 396435996 /nfs/dbraw/zinc/43/59/96/396435996.db2.gz UJGNIYQGYUOXSK-NSHDSACASA-N 1 2 301.774 0.101 50 0 DCAALO O=C(C[N@H+]1CCC[C@@H](O)C1)NCc1n[nH]c2c1CCCCC2 ZINC000584886538 396632167 /nfs/dbraw/zinc/63/21/67/396632167.db2.gz WCJMUJNGHYTJFJ-GFCCVEGCSA-N 1 2 306.410 0.752 50 0 DCAALO O=C(C[N@@H+]1CCC[C@@H](O)C1)NCc1n[nH]c2c1CCCCC2 ZINC000584886538 396632169 /nfs/dbraw/zinc/63/21/69/396632169.db2.gz WCJMUJNGHYTJFJ-GFCCVEGCSA-N 1 2 306.410 0.752 50 0 DCAALO C[C@H](CO)[N@@H+]1CCCN(c2ccccc2S(C)(=O)=O)CC1 ZINC000375506780 396762025 /nfs/dbraw/zinc/76/20/25/396762025.db2.gz LQROMARRZYMUDN-CYBMUJFWSA-N 1 2 312.435 0.983 50 0 DCAALO C[C@H](CO)[N@H+]1CCCN(c2ccccc2S(C)(=O)=O)CC1 ZINC000375506780 396762035 /nfs/dbraw/zinc/76/20/35/396762035.db2.gz LQROMARRZYMUDN-CYBMUJFWSA-N 1 2 312.435 0.983 50 0 DCAALO COC(=O)c1cnc(C[N@@H+]2CCO[C@@]3(CCCOC3)C2)cn1 ZINC000599412228 397434026 /nfs/dbraw/zinc/43/40/26/397434026.db2.gz HZUSMECPCYNEFM-HNNXBMFYSA-N 1 2 307.350 0.645 50 0 DCAALO COC(=O)c1cnc(C[N@H+]2CCO[C@@]3(CCCOC3)C2)cn1 ZINC000599412228 397434029 /nfs/dbraw/zinc/43/40/29/397434029.db2.gz HZUSMECPCYNEFM-HNNXBMFYSA-N 1 2 307.350 0.645 50 0 DCAALO COc1c2c(c(S(N)(=O)=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000040309116 286188306 /nfs/dbraw/zinc/18/83/06/286188306.db2.gz QVFKKXWZCMVFNI-UHFFFAOYSA-N 1 2 300.336 0.059 50 0 biogenic DCAALO COc1c2c(c(S(N)(=O)=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040309116 286188307 /nfs/dbraw/zinc/18/83/07/286188307.db2.gz QVFKKXWZCMVFNI-UHFFFAOYSA-N 1 2 300.336 0.059 50 0 biogenic DCAALO C[C@H](Cn1cncn1)NC(=O)N1C[C@@H]([NH+]2CCOCC2)C[C@@H]1C ZINC000332811319 159214403 /nfs/dbraw/zinc/21/44/03/159214403.db2.gz LUFQARYKAYLRSV-RDBSUJKOSA-N 1 2 322.413 0.171 50 0 DCAALO O=S(=O)(N1CCCC1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000026129765 415165330 /nfs/dbraw/zinc/16/53/30/415165330.db2.gz ZBBLCDUILGOZIF-UHFFFAOYSA-N 1 2 310.423 0.540 50 0 DCAALO CC(C)CNC(=O)c1cccc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)c1 ZINC000066830922 415366017 /nfs/dbraw/zinc/36/60/17/415366017.db2.gz SXYCHKGZTMABFL-OAHLLOKOSA-N 1 2 319.405 0.759 50 0 DCAALO CC(C)CNC(=O)c1cccc(C[N@H+]2CCO[C@@H](C(N)=O)C2)c1 ZINC000066830922 415366021 /nfs/dbraw/zinc/36/60/21/415366021.db2.gz SXYCHKGZTMABFL-OAHLLOKOSA-N 1 2 319.405 0.759 50 0 DCAALO COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000075604809 415453356 /nfs/dbraw/zinc/45/33/56/415453356.db2.gz OOAJMLUNEUCJPO-JKSUJKDBSA-N 1 2 304.390 0.935 50 0 DCAALO C[N@@H+]1CCCN(C(=O)[C@@H](Cc2ccccc2)S(C)(=O)=O)CC1 ZINC000095442123 415558813 /nfs/dbraw/zinc/55/88/13/415558813.db2.gz DHSRKRDKCJZWPA-OAHLLOKOSA-N 1 2 324.446 0.806 50 0 DCAALO C[N@H+]1CCCN(C(=O)[C@@H](Cc2ccccc2)S(C)(=O)=O)CC1 ZINC000095442123 415558820 /nfs/dbraw/zinc/55/88/20/415558820.db2.gz DHSRKRDKCJZWPA-OAHLLOKOSA-N 1 2 324.446 0.806 50 0 DCAALO Cc1cccn2cc(CC(=O)NCCCS(C)(=O)=O)[nH+]c12 ZINC000095939003 415565814 /nfs/dbraw/zinc/56/58/14/415565814.db2.gz CNWSWYUMGCRIKS-UHFFFAOYSA-N 1 2 309.391 0.736 50 0 DCAALO COC(=O)CN1CCC([NH2+]C2(c3noc(C)n3)CCC2)CC1 ZINC000097085104 415580246 /nfs/dbraw/zinc/58/02/46/415580246.db2.gz IIQPOAZETFTUDN-UHFFFAOYSA-N 1 2 308.382 0.984 50 0 DCAALO C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(C(=O)[C@H]2C[C@H]2C)CC1 ZINC000106870886 415653324 /nfs/dbraw/zinc/65/33/24/415653324.db2.gz XKPOWSITRBQZQU-MCIONIFRSA-N 1 2 309.410 0.034 50 0 DCAALO O=C(C[NH+]1Cc2ccccc2C1)N1CCN(c2nc[nH]n2)CC1 ZINC000299758699 416063861 /nfs/dbraw/zinc/06/38/61/416063861.db2.gz LBPKQKYILKMDPA-UHFFFAOYSA-N 1 2 312.377 0.469 50 0 DCAALO C[N@@H+](Cc1n[nH]c(=O)[nH]1)C[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000299760351 416065015 /nfs/dbraw/zinc/06/50/15/416065015.db2.gz QLJVSZRSFNKNMM-LLVKDONJSA-N 1 2 301.350 0.583 50 0 DCAALO C[N@H+](Cc1n[nH]c(=O)[nH]1)C[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000299760351 416065017 /nfs/dbraw/zinc/06/50/17/416065017.db2.gz QLJVSZRSFNKNMM-LLVKDONJSA-N 1 2 301.350 0.583 50 0 DCAALO COc1ccc(NC(=O)NCC[NH+]2CCOCC2)cc1C(N)=O ZINC000299795634 416069544 /nfs/dbraw/zinc/06/95/44/416069544.db2.gz LSHBCLJHOXYLRE-UHFFFAOYSA-N 1 2 322.365 0.248 50 0 DCAALO O=C(c1nc2ncccn2n1)N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000216320614 416327592 /nfs/dbraw/zinc/32/75/92/416327592.db2.gz RIKKTGOVXWJWEZ-GFCCVEGCSA-N 1 2 311.349 0.873 50 0 DCAALO O=C(C[NH+]1CCC(Oc2ncccn2)CC1)NC[C@H]1CCCO1 ZINC000244735110 416330864 /nfs/dbraw/zinc/33/08/64/416330864.db2.gz NTCLYXIWZXZZLQ-CQSZACIVSA-N 1 2 320.393 0.615 50 0 DCAALO CNc1ccc(C(=O)NC[C@@H](O)C[NH+]2CCOCC2)cc1F ZINC000585132021 416520354 /nfs/dbraw/zinc/52/03/54/416520354.db2.gz MWOCAWDEIOUWPC-GFCCVEGCSA-N 1 2 311.357 0.290 50 0 DCAALO C[C@@H](CO)[N@@H+]1CCCN(c2ccccc2S(C)(=O)=O)CC1 ZINC000375506782 417005802 /nfs/dbraw/zinc/00/58/02/417005802.db2.gz LQROMARRZYMUDN-ZDUSSCGKSA-N 1 2 312.435 0.983 50 0 DCAALO C[C@@H](CO)[N@H+]1CCCN(c2ccccc2S(C)(=O)=O)CC1 ZINC000375506782 417005808 /nfs/dbraw/zinc/00/58/08/417005808.db2.gz LQROMARRZYMUDN-ZDUSSCGKSA-N 1 2 312.435 0.983 50 0 DCAALO CC1(C)[C@H]2CC[C@]1(C)C(=O)N(C[C@@H](O)C[NH+]1CCOCC1)C2=O ZINC000024983464 281540362 /nfs/dbraw/zinc/54/03/62/281540362.db2.gz ZUVQPSTUHKYASO-GDZNZVCISA-N 1 2 324.421 0.491 50 0 DCAALO Cc1nc(-n2cccn2)cc(N2CC[C@]3(CC(=O)NC3=O)C2)[nH+]1 ZINC000082147018 293147821 /nfs/dbraw/zinc/14/78/21/293147821.db2.gz DUDYRWRIYMAYDF-HNNXBMFYSA-N 1 2 312.333 0.214 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)c2ccccc2-n2cncn2)C1 ZINC000534669325 334319781 /nfs/dbraw/zinc/31/97/81/334319781.db2.gz IOSZIKABVFUBIW-GFCCVEGCSA-N 1 2 301.350 0.328 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)c2ccccc2-n2cncn2)C1 ZINC000534669325 334319783 /nfs/dbraw/zinc/31/97/83/334319783.db2.gz IOSZIKABVFUBIW-GFCCVEGCSA-N 1 2 301.350 0.328 50 0 DCAALO CCCCn1nnnc1C[N@@H+]1CCC[C@H](Cn2cncn2)C1 ZINC000069630306 337366433 /nfs/dbraw/zinc/36/64/33/337366433.db2.gz YAUROEOTWHRLNF-ZDUSSCGKSA-N 1 2 304.402 0.977 50 0 DCAALO CCCCn1nnnc1C[N@H+]1CCC[C@H](Cn2cncn2)C1 ZINC000069630306 337366434 /nfs/dbraw/zinc/36/64/34/337366434.db2.gz YAUROEOTWHRLNF-ZDUSSCGKSA-N 1 2 304.402 0.977 50 0 DCAALO CCN1OC[C@H]([N@@H+]2CCC[C@H](c3nnc4n3CCC4)C2)C1=O ZINC000408523285 527994926 /nfs/dbraw/zinc/99/49/26/527994926.db2.gz QQLPPLCUDYVWNL-RYUDHWBXSA-N 1 2 305.382 0.566 50 0 DCAALO CCN1OC[C@H]([N@H+]2CCC[C@H](c3nnc4n3CCC4)C2)C1=O ZINC000408523285 527994930 /nfs/dbraw/zinc/99/49/30/527994930.db2.gz QQLPPLCUDYVWNL-RYUDHWBXSA-N 1 2 305.382 0.566 50 0 DCAALO COCCNc1nc(NCCOC)c(Br)c[nH+]1 ZINC000584907829 546302735 /nfs/dbraw/zinc/30/27/35/546302735.db2.gz KCKTWTVEHDVGSV-UHFFFAOYSA-N 1 2 305.176 0.200 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[N@@H+](C)[C@H](CCO)C2)c(C)c1 ZINC000670469740 547100648 /nfs/dbraw/zinc/10/06/48/547100648.db2.gz GGYBWCZBWQYCPZ-CQSZACIVSA-N 1 2 312.435 0.991 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC[N@H+](C)[C@H](CCO)C2)c(C)c1 ZINC000670469740 547100651 /nfs/dbraw/zinc/10/06/51/547100651.db2.gz GGYBWCZBWQYCPZ-CQSZACIVSA-N 1 2 312.435 0.991 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1ccccc1-n1ccnn1 ZINC000182202050 665750064 /nfs/dbraw/zinc/75/00/64/665750064.db2.gz QRMGPOGWIPSNQG-CYBMUJFWSA-N 1 2 315.377 0.718 50 0 DCAALO C[N@H+](CC(=O)NCC1(CO)CCOCC1)Cc1cccnc1 ZINC000952980895 685600663 /nfs/dbraw/zinc/60/06/63/685600663.db2.gz MPPNDQZRFKITKJ-UHFFFAOYSA-N 1 2 307.394 0.419 50 0 DCAALO C[N@@H+](CC(=O)NCC1(CO)CCOCC1)Cc1cccnc1 ZINC000952980895 685600668 /nfs/dbraw/zinc/60/06/68/685600668.db2.gz MPPNDQZRFKITKJ-UHFFFAOYSA-N 1 2 307.394 0.419 50 0 DCAALO Cc1cccn2c(CC(=O)N3CCC([C@@H](O)CO)CC3)c[nH+]c12 ZINC001772709030 1157846059 /nfs/dbraw/zinc/84/60/59/1157846059.db2.gz MJKAYGCVBBRNEB-HNNXBMFYSA-N 1 2 317.389 0.777 50 0 DCAALO Cc1c[nH+]c(N2CCC(c3nc(N)n[nH]3)CC2)nc1N(C)C ZINC001704306020 1179968549 /nfs/dbraw/zinc/96/85/49/1179968549.db2.gz ZILXMQXZVIAEJI-UHFFFAOYSA-N 1 2 302.386 0.935 50 0 DCAALO Cc1[nH]c(CN(CCO)C(=O)CCN2CCCCCC2=O)c[nH+]1 ZINC001704314555 1179971624 /nfs/dbraw/zinc/97/16/24/1179971624.db2.gz UTIJJMIRVIPCJL-UHFFFAOYSA-N 1 2 322.409 0.832 50 0 DCAALO Cc1[nH]cc(CN(CCO)C(=O)CCN2CCCCCC2=O)[nH+]1 ZINC001704314555 1179971631 /nfs/dbraw/zinc/97/16/31/1179971631.db2.gz UTIJJMIRVIPCJL-UHFFFAOYSA-N 1 2 322.409 0.832 50 0 DCAALO COc1ccc(C(=O)N(CCO)Cc2c[nH+]c(C)[nH]2)c(OC)n1 ZINC001704340780 1179979025 /nfs/dbraw/zinc/97/90/25/1179979025.db2.gz UGCQNGHIUKJKQZ-UHFFFAOYSA-N 1 2 320.349 0.765 50 0 DCAALO COc1ccc(C(=O)N(CCO)Cc2c[nH]c(C)[nH+]2)c(OC)n1 ZINC001704340780 1179979028 /nfs/dbraw/zinc/97/90/28/1179979028.db2.gz UGCQNGHIUKJKQZ-UHFFFAOYSA-N 1 2 320.349 0.765 50 0 DCAALO Cc1nc([C@@H]2CC[N@@H+](CCCO)CCN2C(=O)C(C)C)n[nH]1 ZINC000675014674 748026915 /nfs/dbraw/zinc/02/69/15/748026915.db2.gz YKXIJEAHSUOLQQ-ZDUSSCGKSA-N 1 2 309.414 0.727 50 0 DCAALO Cc1nc([C@@H]2CC[N@H+](CCCO)CCN2C(=O)C(C)C)n[nH]1 ZINC000675014674 748026921 /nfs/dbraw/zinc/02/69/21/748026921.db2.gz YKXIJEAHSUOLQQ-ZDUSSCGKSA-N 1 2 309.414 0.727 50 0 DCAALO CC[C@@H](NS(=O)(=O)N1CC[NH+](C)CC1)c1cccc(C)n1 ZINC000822658641 758202636 /nfs/dbraw/zinc/20/26/36/758202636.db2.gz HRSPPIBVSGLUAR-CYBMUJFWSA-N 1 2 312.439 0.923 50 0 DCAALO CCCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@H](O)C2 ZINC000823033103 758219233 /nfs/dbraw/zinc/21/92/33/758219233.db2.gz NGCQOLFESGLXFJ-LBPRGKRZSA-N 1 2 306.410 0.530 50 0 DCAALO CNS(=O)(=O)CCC[N@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000095395011 185352566 /nfs/dbraw/zinc/35/25/66/185352566.db2.gz LEBAZOAWMSDDCL-UHFFFAOYSA-N 1 2 317.386 0.635 50 0 DCAALO CNS(=O)(=O)CCC[N@@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000095395011 185352567 /nfs/dbraw/zinc/35/25/67/185352567.db2.gz LEBAZOAWMSDDCL-UHFFFAOYSA-N 1 2 317.386 0.635 50 0 DCAALO COc1cccc(NC(=O)NCCC[N@@H+]2CCNC(=O)C2)c1 ZINC000095455372 185369850 /nfs/dbraw/zinc/36/98/50/185369850.db2.gz VGNVLHIFHFIDHF-UHFFFAOYSA-N 1 2 306.366 0.639 50 0 DCAALO COc1cccc(NC(=O)NCCC[N@H+]2CCNC(=O)C2)c1 ZINC000095455372 185369851 /nfs/dbraw/zinc/36/98/51/185369851.db2.gz VGNVLHIFHFIDHF-UHFFFAOYSA-N 1 2 306.366 0.639 50 0 DCAALO CC(C)[C@H](C(=O)N[C@H]1CCc2[nH+]ccn2C1)N1CCCC1=O ZINC000072279411 191099339 /nfs/dbraw/zinc/09/93/39/191099339.db2.gz KOFBUVNECNZJSO-SWLSCSKDSA-N 1 2 304.394 0.961 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](Cc1nc(-c3ccoc3)no1)CC2 ZINC000072302414 191115708 /nfs/dbraw/zinc/11/57/08/191115708.db2.gz OXBSDAGWWCFHPF-UHFFFAOYSA-N 1 2 313.317 0.982 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](Cc1nc(-c3ccoc3)no1)CC2 ZINC000072302414 191115711 /nfs/dbraw/zinc/11/57/11/191115711.db2.gz OXBSDAGWWCFHPF-UHFFFAOYSA-N 1 2 313.317 0.982 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000005250943 181221712 /nfs/dbraw/zinc/22/17/12/181221712.db2.gz OKQDCDZVEYGWQN-UHFFFAOYSA-N 1 2 316.317 0.757 50 0 DCAALO CC(C)Cn1c[nH+]cc1CNC(=O)CC[C@H]1NC(=O)NC1=O ZINC000091678838 193090530 /nfs/dbraw/zinc/09/05/30/193090530.db2.gz WQWVFZJOFRYOIO-LLVKDONJSA-N 1 2 307.354 0.144 50 0 DCAALO C[C@H](C(N)=O)[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000014083233 181924345 /nfs/dbraw/zinc/92/43/45/181924345.db2.gz MYTDISHZPPWQHZ-LLVKDONJSA-N 1 2 311.407 0.303 50 0 DCAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)NC1CC1 ZINC000020493963 182224617 /nfs/dbraw/zinc/22/46/17/182224617.db2.gz GUGRLHSACWJPMD-UHFFFAOYSA-N 1 2 317.389 0.812 50 0 DCAALO O=C(C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)NC1CC1 ZINC000020493963 182224619 /nfs/dbraw/zinc/22/46/19/182224619.db2.gz GUGRLHSACWJPMD-UHFFFAOYSA-N 1 2 317.389 0.812 50 0 DCAALO C[C@H](O)CNc1nc2nnnn2c2sc3c(c21)CC[N@@H+](C)C3 ZINC000020503787 182225364 /nfs/dbraw/zinc/22/53/64/182225364.db2.gz RNVBWCHOSYBZJX-ZETCQYMHSA-N 1 2 319.394 0.515 50 0 DCAALO C[C@H](O)CNc1nc2nnnn2c2sc3c(c21)CC[N@H+](C)C3 ZINC000020503787 182225366 /nfs/dbraw/zinc/22/53/66/182225366.db2.gz RNVBWCHOSYBZJX-ZETCQYMHSA-N 1 2 319.394 0.515 50 0 DCAALO O=C(Cn1cccn1)N1CC[NH+](Cc2ccccc2CO)CC1 ZINC000020859818 182250260 /nfs/dbraw/zinc/25/02/60/182250260.db2.gz XXWHBQQVTFPEEA-UHFFFAOYSA-N 1 2 314.389 0.720 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000021132574 182266126 /nfs/dbraw/zinc/26/61/26/182266126.db2.gz YPZQMDULMRAUCV-LBPRGKRZSA-N 1 2 316.365 0.191 50 0 DCAALO CN(CC[NH+]1CCOCC1)c1nccc(-c2cnn(C)c2)n1 ZINC000023398998 182359997 /nfs/dbraw/zinc/35/99/97/182359997.db2.gz HAQVAGKVBJVEJA-UHFFFAOYSA-N 1 2 302.382 0.646 50 0 DCAALO C[N@H+](CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)Cc1ccco1 ZINC000040477279 183074744 /nfs/dbraw/zinc/07/47/44/183074744.db2.gz GDOKILJJBQXLPG-UHFFFAOYSA-N 1 2 318.333 0.361 50 0 DCAALO C[N@@H+](CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)Cc1ccco1 ZINC000040477279 183074748 /nfs/dbraw/zinc/07/47/48/183074748.db2.gz GDOKILJJBQXLPG-UHFFFAOYSA-N 1 2 318.333 0.361 50 0 DCAALO O=C(C1CC[NH+](Cc2nnnn2C2CC2)CC1)N1CCCC1 ZINC000040494065 183080520 /nfs/dbraw/zinc/08/05/20/183080520.db2.gz LSUIZZGFEXTRHM-UHFFFAOYSA-N 1 2 304.398 0.842 50 0 DCAALO O=C(C[NH+]1CCSCC1)NC[C@H]1COc2ccccc2O1 ZINC000040540645 183096952 /nfs/dbraw/zinc/09/69/52/183096952.db2.gz VNLMZYFNOXXIIG-LBPRGKRZSA-N 1 2 308.403 0.991 50 0 DCAALO COc1ccc(C[N@@H+]2CCN3CCN(C)C(=O)[C@@H]3C2)cc1F ZINC000106706713 194245591 /nfs/dbraw/zinc/24/55/91/194245591.db2.gz IJUMJEBLXFANDV-AWEZNQCLSA-N 1 2 307.369 0.793 50 0 DCAALO COc1ccc(C[N@H+]2CCN3CCN(C)C(=O)[C@@H]3C2)cc1F ZINC000106706713 194245593 /nfs/dbraw/zinc/24/55/93/194245593.db2.gz IJUMJEBLXFANDV-AWEZNQCLSA-N 1 2 307.369 0.793 50 0 DCAALO CCOC(=O)C1CC[NH+](Cc2cnnn2-c2nonc2N)CC1 ZINC000054969057 183955720 /nfs/dbraw/zinc/95/57/20/183955720.db2.gz UKPCXEUXUSAGPK-UHFFFAOYSA-N 1 2 321.341 0.008 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)CCc2scnc2C)C[N@@H+]1C ZINC000065371776 184330094 /nfs/dbraw/zinc/33/00/94/184330094.db2.gz NFCATKTZBYKCQA-QWRGUYRKSA-N 1 2 311.407 0.746 50 0 DCAALO COC(=O)[C@@H]1C[C@H](NC(=O)CCc2scnc2C)C[N@H+]1C ZINC000065371776 184330095 /nfs/dbraw/zinc/33/00/95/184330095.db2.gz NFCATKTZBYKCQA-QWRGUYRKSA-N 1 2 311.407 0.746 50 0 DCAALO CC(C)[C@@H](CO)NC(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067740511 184483958 /nfs/dbraw/zinc/48/39/58/184483958.db2.gz PKPVXKIPCMGFBU-CQSZACIVSA-N 1 2 311.382 0.378 50 0 DCAALO Cc1cnc(C(=O)N2CCN(Cc3[nH+]ccn3C)CC2)cn1 ZINC000106032573 257273048 /nfs/dbraw/zinc/27/30/48/257273048.db2.gz XUXCCGWXBGROOL-UHFFFAOYSA-N 1 2 300.366 0.477 50 0 DCAALO COCCc1nnc(SCC[NH+]2C[C@@H](C)O[C@H](C)C2)n1N ZINC000521395173 257241043 /nfs/dbraw/zinc/24/10/43/257241043.db2.gz UEKIAJNJXFJYER-GHMZBOCLSA-N 1 2 315.443 0.382 50 0 DCAALO O=C(NCCCc1nn[nH]n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000426581071 257245938 /nfs/dbraw/zinc/24/59/38/257245938.db2.gz ZDOOGTQVAXLGRU-UHFFFAOYSA-N 1 2 316.369 0.059 50 0 DCAALO CCn1c(C)ccc(C(=O)NCc2c[nH+]cn2CCOC)c1=O ZINC000426584132 257246023 /nfs/dbraw/zinc/24/60/23/257246023.db2.gz UKMMLRUJWCFVMC-UHFFFAOYSA-N 1 2 318.377 0.950 50 0 DCAALO CN(Cc1ccsc1)C(=O)Cn1nnnc1C[NH+]1CCCC1 ZINC000011874742 395686994 /nfs/dbraw/zinc/68/69/94/395686994.db2.gz SPDAIBAPNSNEEZ-UHFFFAOYSA-N 1 2 320.422 0.989 50 0 DCAALO C[C@@H](c1ccccc1)[N@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000012985257 395688326 /nfs/dbraw/zinc/68/83/26/395688326.db2.gz QJXCRKWVKDHAMG-GXTWGEPZSA-N 1 2 310.419 0.983 50 0 DCAALO C[C@@H](c1ccccc1)[N@@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000012985257 395688327 /nfs/dbraw/zinc/68/83/27/395688327.db2.gz QJXCRKWVKDHAMG-GXTWGEPZSA-N 1 2 310.419 0.983 50 0 DCAALO O=S(=O)(c1cccs1)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]C1CC1 ZINC000013371050 395688606 /nfs/dbraw/zinc/68/86/06/395688606.db2.gz XDKSOKULXMAXIX-UWVGGRQHSA-N 1 2 321.445 0.439 50 0 DCAALO COC(=O)c1sccc1NC(=O)C(=O)N1CC[NH+](C)CC1 ZINC000013685717 395688872 /nfs/dbraw/zinc/68/88/72/395688872.db2.gz SYBASZVHIZZLOU-UHFFFAOYSA-N 1 2 311.363 0.247 50 0 DCAALO CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2ccccn2)CC1 ZINC000023623905 395692593 /nfs/dbraw/zinc/69/25/93/395692593.db2.gz WOOBCKDCEOKMFK-GFCCVEGCSA-N 1 2 305.382 0.438 50 0 DCAALO O=S(=O)(C1CC1)N1CC[NH+](C[C@H](O)c2cccs2)CC1 ZINC000085467272 395701053 /nfs/dbraw/zinc/70/10/53/395701053.db2.gz PIOLGYBNWKRCCE-LBPRGKRZSA-N 1 2 316.448 0.891 50 0 DCAALO CN1C[C@H](C(=O)NCc2ccc[nH+]c2N2CCOCC2)CC1=O ZINC000032355242 395710255 /nfs/dbraw/zinc/71/02/55/395710255.db2.gz OVFDDRGISUMONM-CYBMUJFWSA-N 1 2 318.377 0.013 50 0 DCAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)NCc1ccccc1 ZINC000034858982 395718042 /nfs/dbraw/zinc/71/80/42/395718042.db2.gz JEMTWDLGKLDSJI-UHFFFAOYSA-N 1 2 311.389 0.915 50 0 DCAALO Cc1nn(C)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035804719 395721928 /nfs/dbraw/zinc/72/19/28/395721928.db2.gz FZQXBGWRSPHLQV-UHFFFAOYSA-N 1 2 321.406 0.634 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)N1CCN(c2ncccn2)CC1 ZINC000047028706 395785875 /nfs/dbraw/zinc/78/58/75/395785875.db2.gz BTKNEYFJLPUJCY-ZDUSSCGKSA-N 1 2 315.381 0.593 50 0 DCAALO CS(=O)(=O)NCC[N@@H+]1C[C@@H](O)C[C@H]1c1cc(F)ccc1F ZINC000108128416 395786430 /nfs/dbraw/zinc/78/64/30/395786430.db2.gz WKVMRGDVTBQZAA-GWCFXTLKSA-N 1 2 320.361 0.622 50 0 DCAALO CS(=O)(=O)NCC[N@H+]1C[C@@H](O)C[C@H]1c1cc(F)ccc1F ZINC000108128416 395786432 /nfs/dbraw/zinc/78/64/32/395786432.db2.gz WKVMRGDVTBQZAA-GWCFXTLKSA-N 1 2 320.361 0.622 50 0 DCAALO Cc1cccn2c(CC(=O)N3CCS(=O)(=O)CC3)c[nH+]c12 ZINC000097546650 395758738 /nfs/dbraw/zinc/75/87/38/395758738.db2.gz AELKRNUYABMERE-UHFFFAOYSA-N 1 2 307.375 0.442 50 0 DCAALO Nc1ncccc1C[N@@H+]1CCN(C(=O)c2ccco2)C[C@@H](O)C1 ZINC000097698708 395760092 /nfs/dbraw/zinc/76/00/92/395760092.db2.gz UZJSAISBXWMZEO-ZDUSSCGKSA-N 1 2 316.361 0.576 50 0 DCAALO Nc1ncccc1C[N@H+]1CCN(C(=O)c2ccco2)C[C@@H](O)C1 ZINC000097698708 395760094 /nfs/dbraw/zinc/76/00/94/395760094.db2.gz UZJSAISBXWMZEO-ZDUSSCGKSA-N 1 2 316.361 0.576 50 0 DCAALO Cn1ccc(C(=O)N2CC[NH+](Cc3cccnc3)CC2)cc1=O ZINC000045056974 395761035 /nfs/dbraw/zinc/76/10/35/395761035.db2.gz DOAJWMQPFYTFRG-UHFFFAOYSA-N 1 2 312.373 0.738 50 0 DCAALO C[C@@H](C(=O)NCc1ccc[nH+]c1N1CCOCC1)n1cccn1 ZINC000045076405 395761468 /nfs/dbraw/zinc/76/14/68/395761468.db2.gz WSIUXRXDLVEVRX-ZDUSSCGKSA-N 1 2 315.377 0.992 50 0 DCAALO O=C(NCc1ccc(N2CCCC2)[nH+]c1)[C@@H]1CCC(=O)NC1 ZINC000048125246 395808589 /nfs/dbraw/zinc/80/85/89/395808589.db2.gz ZUAABILQZDJROR-CYBMUJFWSA-N 1 2 302.378 0.824 50 0 DCAALO COC[C@@H]1[C@H](NC(=O)C2(Cn3cc[nH+]c3)CC2)[C@@H]2CCO[C@H]12 ZINC000219775392 395846195 /nfs/dbraw/zinc/84/61/95/395846195.db2.gz MYBBAMQPIMEDAG-DGAVXFQQSA-N 1 2 305.378 0.829 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000055017995 395910126 /nfs/dbraw/zinc/91/01/26/395910126.db2.gz REYIPPRUPPNHGW-IHRRRGAJSA-N 1 2 309.410 0.367 50 0 DCAALO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000055017995 395910130 /nfs/dbraw/zinc/91/01/30/395910130.db2.gz REYIPPRUPPNHGW-IHRRRGAJSA-N 1 2 309.410 0.367 50 0 DCAALO O=C(CNC(=O)[C@@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212687 395991369 /nfs/dbraw/zinc/99/13/69/395991369.db2.gz IMVAFUDLBHLFMX-ZDUSSCGKSA-N 1 2 318.377 0.025 50 0 DCAALO CCc1cnc(CN(C(C)=O)[C@@H]2CC[N@@H+]([C@H]3CCOC3=O)C2)o1 ZINC000257365950 396047220 /nfs/dbraw/zinc/04/72/20/396047220.db2.gz CXWGGNKRUDIKNM-OCCSQVGLSA-N 1 2 321.377 0.975 50 0 DCAALO CCc1cnc(CN(C(C)=O)[C@@H]2CC[N@H+]([C@H]3CCOC3=O)C2)o1 ZINC000257365950 396047222 /nfs/dbraw/zinc/04/72/22/396047222.db2.gz CXWGGNKRUDIKNM-OCCSQVGLSA-N 1 2 321.377 0.975 50 0 DCAALO CCCCNC(=O)NC1CC[NH+](CCS(C)(=O)=O)CC1 ZINC000069041816 396068421 /nfs/dbraw/zinc/06/84/21/396068421.db2.gz JTEYQZJDOPPHSC-UHFFFAOYSA-N 1 2 305.444 0.595 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2ccc(OC)nc2)CC1 ZINC000069920745 396094378 /nfs/dbraw/zinc/09/43/78/396094378.db2.gz PUTMERWOQYIUNY-AWEZNQCLSA-N 1 2 323.393 0.245 50 0 DCAALO Cc1noc([C@@H](C)N2CC[NH+](Cc3cnn(CCO)c3)CC2)n1 ZINC000069950501 396096033 /nfs/dbraw/zinc/09/60/33/396096033.db2.gz LSUVTUHUWRFROC-GFCCVEGCSA-N 1 2 320.397 0.446 50 0 DCAALO COCCn1cc(C(=O)N[C@H]2CCc3[nH+]ccn3C2)ccc1=O ZINC000072278662 396129086 /nfs/dbraw/zinc/12/90/86/396129086.db2.gz XFKYQLZLDYSVLY-ZDUSSCGKSA-N 1 2 316.361 0.436 50 0 DCAALO COC(=O)Cn1ncc2c1nc[nH+]c2N(C)Cc1nnc(C)[nH]1 ZINC000072307711 396130715 /nfs/dbraw/zinc/13/07/15/396130715.db2.gz UDTWSSJQBPOSPF-UHFFFAOYSA-N 1 2 316.325 0.062 50 0 DCAALO CC[C@H](C(N)=O)[NH+]1CCN(CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000069349710 396075938 /nfs/dbraw/zinc/07/59/38/396075938.db2.gz PCQVQHSQEYCIGO-UONOGXRCSA-N 1 2 310.442 0.269 50 0 DCAALO CC[C@H](C(N)=O)N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000069349710 396075939 /nfs/dbraw/zinc/07/59/39/396075939.db2.gz PCQVQHSQEYCIGO-UONOGXRCSA-N 1 2 310.442 0.269 50 0 DCAALO CCOC(=O)CN(C)C(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000069594135 396084691 /nfs/dbraw/zinc/08/46/91/396084691.db2.gz MAICLXJOTUIEJU-UHFFFAOYSA-N 1 2 319.405 0.830 50 0 DCAALO Cc1nc(C)n(C[C@H]2CCCC[N@@H+]2CCS(C)(=O)=O)n1 ZINC000069597858 396084846 /nfs/dbraw/zinc/08/48/46/396084846.db2.gz ASOSZLBHUIKLJV-CYBMUJFWSA-N 1 2 300.428 0.794 50 0 DCAALO Cc1nc(C)n(C[C@H]2CCCC[N@H+]2CCS(C)(=O)=O)n1 ZINC000069597858 396084849 /nfs/dbraw/zinc/08/48/49/396084849.db2.gz ASOSZLBHUIKLJV-CYBMUJFWSA-N 1 2 300.428 0.794 50 0 DCAALO O=C(c1ccc(OCC2CC2)nc1)N1CC[NH+](CCO)CC1 ZINC000075604522 396182435 /nfs/dbraw/zinc/18/24/35/396182435.db2.gz PZJBLIOFYBBBCT-UHFFFAOYSA-N 1 2 305.378 0.621 50 0 DCAALO O=C(COc1cc(F)ccc1F)N1CC[NH+](CCO)CC1 ZINC000075605895 396182525 /nfs/dbraw/zinc/18/25/25/396182525.db2.gz LUSFKFVKPSPWPM-UHFFFAOYSA-N 1 2 300.305 0.480 50 0 DCAALO C[C@H](Cn1cncn1)NC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000263937720 396243869 /nfs/dbraw/zinc/24/38/69/396243869.db2.gz FVVXAFKELHAUNK-NEPJUHHUSA-N 1 2 303.370 0.979 50 0 DCAALO O=C(CN1CCOCC1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000078429136 396245219 /nfs/dbraw/zinc/24/52/19/396245219.db2.gz OEFSJNMXGPCBTM-UHFFFAOYSA-N 1 2 318.421 0.101 50 0 DCAALO C[N@@H+](CC(N)=O)C[C@H]1CN(c2ccc3ccccc3n2)CCO1 ZINC000282136784 396265902 /nfs/dbraw/zinc/26/59/02/396265902.db2.gz ALNOQRSIYKNWAM-AWEZNQCLSA-N 1 2 314.389 0.857 50 0 DCAALO C[N@H+](CC(N)=O)C[C@H]1CN(c2ccc3ccccc3n2)CCO1 ZINC000282136784 396265904 /nfs/dbraw/zinc/26/59/04/396265904.db2.gz ALNOQRSIYKNWAM-AWEZNQCLSA-N 1 2 314.389 0.857 50 0 DCAALO Cc1cn2c(nc(C[N@@H+]3CCOC[C@@H](CO)C3)cc2=O)s1 ZINC000077339852 396219196 /nfs/dbraw/zinc/21/91/96/396219196.db2.gz ISFPMXTXCAWHSK-LLVKDONJSA-N 1 2 309.391 0.505 50 0 DCAALO Cc1cn2c(nc(C[N@H+]3CCOC[C@@H](CO)C3)cc2=O)s1 ZINC000077339852 396219199 /nfs/dbraw/zinc/21/91/99/396219199.db2.gz ISFPMXTXCAWHSK-LLVKDONJSA-N 1 2 309.391 0.505 50 0 DCAALO NS(=O)(=O)CCCC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000077488906 396224408 /nfs/dbraw/zinc/22/44/08/396224408.db2.gz RSIXARRKRQYZSZ-SNVBAGLBSA-N 1 2 300.384 0.184 50 0 DCAALO CN(C)c1ccc(C[NH+]2CCN(CCn3cncn3)CC2)cn1 ZINC000077534969 396225607 /nfs/dbraw/zinc/22/56/07/396225607.db2.gz AIRSPBBDBBSIES-UHFFFAOYSA-N 1 2 315.425 0.557 50 0 DCAALO C[NH+]1CCN(C[C@@H]2CCCN(C(=O)CCc3cn[nH]c3)C2)CC1 ZINC000584896832 396635848 /nfs/dbraw/zinc/63/58/48/396635848.db2.gz ZHGGUSLRXXRSBV-INIZCTEOSA-N 1 2 319.453 0.828 50 0 DCAALO Cc1cc(CS(=O)(=O)NCC[N@@H+]2CCOCC2(C)C)on1 ZINC000330132957 159145012 /nfs/dbraw/zinc/14/50/12/159145012.db2.gz LSSVSYFYAULNII-UHFFFAOYSA-N 1 2 317.411 0.513 50 0 DCAALO Cc1cc(CS(=O)(=O)NCC[N@H+]2CCOCC2(C)C)on1 ZINC000330132957 159145013 /nfs/dbraw/zinc/14/50/13/159145013.db2.gz LSSVSYFYAULNII-UHFFFAOYSA-N 1 2 317.411 0.513 50 0 DCAALO NNc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)[nH+]1 ZINC000000363253 415125268 /nfs/dbraw/zinc/12/52/68/415125268.db2.gz XNWIESFDWGKRIU-UHFFFAOYSA-N 1 2 305.317 0.877 50 0 DCAALO Cc1cc(C)n2nc(C(=O)N[C@@H](C)C[NH+]3CCOCC3)nc2n1 ZINC000044943501 415234948 /nfs/dbraw/zinc/23/49/48/415234948.db2.gz NOALOTFFIAHWSR-NSHDSACASA-N 1 2 318.381 0.192 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1cc2ccccc2[nH]c1=O ZINC000044940543 415236157 /nfs/dbraw/zinc/23/61/57/415236157.db2.gz QDTMFDZDUUEFQF-LBPRGKRZSA-N 1 2 315.373 0.979 50 0 DCAALO COc1ncccc1CNC(=O)NCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000044953753 415237901 /nfs/dbraw/zinc/23/79/01/415237901.db2.gz NVAQNIJYRYKKIX-STQMWFEESA-N 1 2 322.409 0.999 50 0 DCAALO NS(=O)(=O)C1CC[NH+](Cc2nc(-c3ccco3)no2)CC1 ZINC000332079993 415231644 /nfs/dbraw/zinc/23/16/44/415231644.db2.gz JBFGQAKVRNNBFV-UHFFFAOYSA-N 1 2 312.351 0.583 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)CC[N@@H+]1Cc1c(CO)cnc(C)c1O ZINC000065465888 415355261 /nfs/dbraw/zinc/35/52/61/415355261.db2.gz UIACKXHZOBWZAV-WCQYABFASA-N 1 2 310.350 0.086 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)CC[N@H+]1Cc1c(CO)cnc(C)c1O ZINC000065465888 415355271 /nfs/dbraw/zinc/35/52/71/415355271.db2.gz UIACKXHZOBWZAV-WCQYABFASA-N 1 2 310.350 0.086 50 0 DCAALO C[C@]1(C(=O)N2CCC[N@H+](CC(N)=O)CC2)CC1(Cl)Cl ZINC000049090346 415304683 /nfs/dbraw/zinc/30/46/83/415304683.db2.gz MCQQUICKVYHSRU-LLVKDONJSA-N 1 2 308.209 0.590 50 0 DCAALO C[C@]1(C(=O)N2CCC[N@@H+](CC(N)=O)CC2)CC1(Cl)Cl ZINC000049090346 415304691 /nfs/dbraw/zinc/30/46/91/415304691.db2.gz MCQQUICKVYHSRU-LLVKDONJSA-N 1 2 308.209 0.590 50 0 DCAALO CCC[N@@H+]1CCN(Cc2coc(C)n2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072408807 415414015 /nfs/dbraw/zinc/41/40/15/415414015.db2.gz VWSFCNCMUPGLPR-KGLIPLIRSA-N 1 2 313.423 0.676 50 0 DCAALO CCC[N@H+]1CCN(Cc2coc(C)n2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072408807 415414017 /nfs/dbraw/zinc/41/40/17/415414017.db2.gz VWSFCNCMUPGLPR-KGLIPLIRSA-N 1 2 313.423 0.676 50 0 DCAALO C[N@@H+]1C[C@@H](NC(=O)C(C)(C)C)C[C@H]1C(=O)NCc1ncc[nH]1 ZINC000067868369 415388452 /nfs/dbraw/zinc/38/84/52/415388452.db2.gz TVMLXFMONZDJRV-QWRGUYRKSA-N 1 2 307.398 0.261 50 0 DCAALO C[N@H+]1C[C@@H](NC(=O)C(C)(C)C)C[C@H]1C(=O)NCc1ncc[nH]1 ZINC000067868369 415388459 /nfs/dbraw/zinc/38/84/59/415388459.db2.gz TVMLXFMONZDJRV-QWRGUYRKSA-N 1 2 307.398 0.261 50 0 DCAALO CC[C@H](C)NC(=O)C[NH+]1CCN(c2cncc(OC)n2)CC1 ZINC000075139876 415438083 /nfs/dbraw/zinc/43/80/83/415438083.db2.gz BYHUPJNWQIJBEF-LBPRGKRZSA-N 1 2 307.398 0.522 50 0 DCAALO COc1ccc([C@H]2C[C@H]2C(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000075604810 415449168 /nfs/dbraw/zinc/44/91/68/415449168.db2.gz OOAJMLUNEUCJPO-HZPDHXFCSA-N 1 2 304.390 0.935 50 0 DCAALO CCN(C[C@H]1CN(Cc2[nH]cc[nH+]2)CCO1)c1cccnn1 ZINC000084774639 415502548 /nfs/dbraw/zinc/50/25/48/415502548.db2.gz CAMYRQDIXGTUIX-CYBMUJFWSA-N 1 2 302.382 0.927 50 0 DCAALO C[NH+](C)[C@H](C(=O)NCCc1cc(=O)[nH]cn1)c1cccc(F)c1 ZINC000095380156 415557329 /nfs/dbraw/zinc/55/73/29/415557329.db2.gz GWUCGOOGJSUCNQ-HNNXBMFYSA-N 1 2 318.352 0.871 50 0 DCAALO Cc1nc(CN[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCC2)oc1C ZINC000096407659 415576309 /nfs/dbraw/zinc/57/63/09/415576309.db2.gz XPTCILJDRLOWOT-OLZOCXBDSA-N 1 2 313.423 0.642 50 0 DCAALO CCOC(=O)[C@H]1CCCC[N@@H+]1CCN1C(=O)NC(C)(C)C1=O ZINC000095948702 415564499 /nfs/dbraw/zinc/56/44/99/415564499.db2.gz HBYASDYWBJRVFL-LLVKDONJSA-N 1 2 311.382 0.734 50 0 DCAALO CCOC(=O)[C@H]1CCCC[N@H+]1CCN1C(=O)NC(C)(C)C1=O ZINC000095948702 415564504 /nfs/dbraw/zinc/56/45/04/415564504.db2.gz HBYASDYWBJRVFL-LLVKDONJSA-N 1 2 311.382 0.734 50 0 DCAALO C[N@@H+](Cc1n[nH]c(=O)[nH]1)C[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000299760354 416063996 /nfs/dbraw/zinc/06/39/96/416063996.db2.gz QLJVSZRSFNKNMM-NSHDSACASA-N 1 2 301.350 0.583 50 0 DCAALO C[N@H+](Cc1n[nH]c(=O)[nH]1)C[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000299760354 416063997 /nfs/dbraw/zinc/06/39/97/416063997.db2.gz QLJVSZRSFNKNMM-NSHDSACASA-N 1 2 301.350 0.583 50 0 DCAALO CO[C@]12CC[N@H+](CCn3cc[nH+]c3)[C@H]1C[C@@H](OCC(=O)[O-])CC2 ZINC000299785868 416068809 /nfs/dbraw/zinc/06/88/09/416068809.db2.gz LXVPJLXFCYSRSY-OFQRWUPVSA-N 1 2 323.393 0.996 50 0 DCAALO CO[C@]12CC[N@@H+](CCn3cc[nH+]c3)[C@H]1C[C@@H](OCC(=O)[O-])CC2 ZINC000299785868 416068811 /nfs/dbraw/zinc/06/88/11/416068811.db2.gz LXVPJLXFCYSRSY-OFQRWUPVSA-N 1 2 323.393 0.996 50 0 DCAALO C[C@@H]1CCN(c2cc(N3CC[C@H](C)[C@@H](O)C3)nc[nH+]2)C[C@@H]1O ZINC000195567175 416326832 /nfs/dbraw/zinc/32/68/32/416326832.db2.gz RXJJRYAHUHAZLE-CRWXNKLISA-N 1 2 306.410 0.891 50 0 DCAALO C[C@@H]1CCN(c2cc(N3CC[C@H](C)[C@@H](O)C3)[nH+]cn2)C[C@@H]1O ZINC000195567175 416326833 /nfs/dbraw/zinc/32/68/33/416326833.db2.gz RXJJRYAHUHAZLE-CRWXNKLISA-N 1 2 306.410 0.891 50 0 DCAALO COCCn1cc[nH+]c1CN1CCN(c2ncccn2)CC1 ZINC000215670242 416327284 /nfs/dbraw/zinc/32/72/84/416327284.db2.gz JXVDFMWCIBMXHM-UHFFFAOYSA-N 1 2 302.382 0.642 50 0 DCAALO O=C(C[NH+]1CCC(Oc2ncccn2)CC1)NC[C@@H]1CCCO1 ZINC000244735109 416330790 /nfs/dbraw/zinc/33/07/90/416330790.db2.gz NTCLYXIWZXZZLQ-AWEZNQCLSA-N 1 2 320.393 0.615 50 0 DCAALO CO[C@@H]1CCCN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000244723922 416330921 /nfs/dbraw/zinc/33/09/21/416330921.db2.gz MKBTUDNRPSPPJR-CQSZACIVSA-N 1 2 319.409 0.236 50 0 DCAALO CCn1nncc1CNC(=O)N[C@H](c1[nH+]ccn1C)C1CC1 ZINC000527928414 417287325 /nfs/dbraw/zinc/28/73/25/417287325.db2.gz BUJBPQUGLNRBLN-LBPRGKRZSA-N 1 2 303.370 0.982 50 0 DCAALO CCS(=O)(=O)NC[C@H](C)[NH2+]Cc1nc(C(C)(C)C)no1 ZINC000534585876 334291705 /nfs/dbraw/zinc/29/17/05/334291705.db2.gz LRNILPURYCQZDS-VIFPVBQESA-N 1 2 304.416 0.785 50 0 DCAALO O=C(NCCn1ccnn1)C1([NH+]2CCOCC2)CCCCC1 ZINC000534649363 334316982 /nfs/dbraw/zinc/31/69/82/334316982.db2.gz UKOICPMEGAMQPJ-UHFFFAOYSA-N 1 2 307.398 0.429 50 0 DCAALO O=C(CCN1CCCS1(=O)=O)NCc1ccn2cc[nH+]c2c1 ZINC000178362434 341952429 /nfs/dbraw/zinc/95/24/29/341952429.db2.gz ILKUVDIXPPMXAZ-UHFFFAOYSA-N 1 2 322.390 0.376 50 0 DCAALO C[N@@H+]1CCO[C@H](C(=O)N[C@H](C[S@](C)=O)c2ccccc2)C1 ZINC000245408307 523947703 /nfs/dbraw/zinc/94/77/03/523947703.db2.gz GOTSNOMZBXSYGM-YPENRWOSSA-N 1 2 310.419 0.553 50 0 DCAALO C[N@H+]1CCO[C@H](C(=O)N[C@H](C[S@](C)=O)c2ccccc2)C1 ZINC000245408307 523947708 /nfs/dbraw/zinc/94/77/08/523947708.db2.gz GOTSNOMZBXSYGM-YPENRWOSSA-N 1 2 310.419 0.553 50 0 DCAALO Cc1nc2c(c(=O)[nH]1)CN(C(=O)NC[C@@H](C)[NH+]1CCOCC1)C2 ZINC000670448969 547094977 /nfs/dbraw/zinc/09/49/77/547094977.db2.gz NYLPTFHWPQQJFN-SNVBAGLBSA-N 1 2 321.381 0.237 50 0 DCAALO Cn1c[nH+]cc1CCC(=O)N[C@H]1COC[C@H]1Oc1cn[nH]c1 ZINC000685942386 548748401 /nfs/dbraw/zinc/74/84/01/548748401.db2.gz OSGTYTJTNZNMNL-QWHCGFSZSA-N 1 2 305.338 0.038 50 0 DCAALO Cc1nc([C@@H]2CCC[N@@H+](C)C2)cc(N2CCS(=O)(=O)CC2)n1 ZINC000063885085 685062727 /nfs/dbraw/zinc/06/27/27/685062727.db2.gz ZQQNMXAVXDALEQ-CYBMUJFWSA-N 1 2 324.450 0.829 50 0 DCAALO Cc1nc([C@@H]2CCC[N@H+](C)C2)cc(N2CCS(=O)(=O)CC2)n1 ZINC000063885085 685062733 /nfs/dbraw/zinc/06/27/33/685062733.db2.gz ZQQNMXAVXDALEQ-CYBMUJFWSA-N 1 2 324.450 0.829 50 0 DCAALO Cc1[nH]c(CN(CCO)C(=O)c2cnn3ccn(C)c23)c[nH+]1 ZINC001704307482 1179967868 /nfs/dbraw/zinc/96/78/68/1179967868.db2.gz HFVZDDRFLWJNGY-UHFFFAOYSA-N 1 2 302.338 0.339 50 0 DCAALO Cc1[nH]cc(CN(CCO)C(=O)c2cnn3ccn(C)c23)[nH+]1 ZINC001704307482 1179967874 /nfs/dbraw/zinc/96/78/74/1179967874.db2.gz HFVZDDRFLWJNGY-UHFFFAOYSA-N 1 2 302.338 0.339 50 0 DCAALO CO[C@H]1C[N@H+](CCS(C)(=O)=O)C[C@H]1Cc1cc(C)no1 ZINC001704311577 1179970100 /nfs/dbraw/zinc/97/01/00/1179970100.db2.gz CMKCOFSJEJWXDG-YPMHNXCESA-N 1 2 302.396 0.517 50 0 DCAALO CO[C@H]1C[N@@H+](CCS(C)(=O)=O)C[C@H]1Cc1cc(C)no1 ZINC001704311577 1179970102 /nfs/dbraw/zinc/97/01/02/1179970102.db2.gz CMKCOFSJEJWXDG-YPMHNXCESA-N 1 2 302.396 0.517 50 0 DCAALO COCc1noc(C[N@H+]2C[C@@H](Cc3ccccn3)[C@H](O)C2)n1 ZINC001704338535 1179977092 /nfs/dbraw/zinc/97/70/92/1179977092.db2.gz FLMDJAURQLLLMF-DGCLKSJQSA-N 1 2 304.350 0.646 50 0 DCAALO COCc1noc(C[N@@H+]2C[C@@H](Cc3ccccn3)[C@H](O)C2)n1 ZINC001704338535 1179977098 /nfs/dbraw/zinc/97/70/98/1179977098.db2.gz FLMDJAURQLLLMF-DGCLKSJQSA-N 1 2 304.350 0.646 50 0 DCAALO Cc1n[nH]c(C)c1C[NH+]1CCC(N2CC[NH+](CCO)CC2)CC1 ZINC000952873449 768937579 /nfs/dbraw/zinc/93/75/79/768937579.db2.gz XBYYGSBFMXBZAV-UHFFFAOYSA-N 1 2 321.469 0.601 50 0 DCAALO COc1cccnc1NC(=O)N[C@H](C)[C@@H]1CN(C)CC[N@@H+]1C ZINC000952884299 768953413 /nfs/dbraw/zinc/95/34/13/768953413.db2.gz XHLHZKUCSLWLCT-NEPJUHHUSA-N 1 2 307.398 0.846 50 0 DCAALO COc1cccnc1NC(=O)N[C@H](C)[C@@H]1CN(C)CC[N@H+]1C ZINC000952884299 768953419 /nfs/dbraw/zinc/95/34/19/768953419.db2.gz XHLHZKUCSLWLCT-NEPJUHHUSA-N 1 2 307.398 0.846 50 0 DCAALO CC1(C)S[C@H](CNC(=O)[C@@H]([NH3+])c2ccccc2)[NH2+][C@@H]1C(=O)[O-] ZINC001529490658 1014558338 /nfs/dbraw/zinc/55/83/38/1014558338.db2.gz PIIGZYMBHCDKIJ-GRYCIOLGSA-N 1 2 323.418 0.697 50 0 DCAALO CN1C[C@@H](CNc2cc(N3CCCCC3)nc[nH+]2)OCC1=O ZINC001506427545 1017269750 /nfs/dbraw/zinc/26/97/50/1017269750.db2.gz KQFWTKMHEXVVRX-GFCCVEGCSA-N 1 2 305.382 0.736 50 0 DCAALO CN1C[C@@H](CNc2cc(N3CCCCC3)[nH+]cn2)OCC1=O ZINC001506427545 1017269755 /nfs/dbraw/zinc/26/97/55/1017269755.db2.gz KQFWTKMHEXVVRX-GFCCVEGCSA-N 1 2 305.382 0.736 50 0 DCAALO CN(Cc1ccc2nonc2c1)C(=O)c1nnc(C[NH+](C)C)o1 ZINC000071721395 191013993 /nfs/dbraw/zinc/01/39/93/191013993.db2.gz MOWIIATYELBGGM-UHFFFAOYSA-N 1 2 316.321 0.940 50 0 DCAALO COCCN1C[C@@H](C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)CC1=O ZINC000072418329 191156522 /nfs/dbraw/zinc/15/65/22/191156522.db2.gz CGJURKDDIPSBBX-ZDUSSCGKSA-N 1 2 320.393 0.611 50 0 DCAALO CN(Cc1n[nH]c2c1CCC2)C(=O)[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000072473942 191177666 /nfs/dbraw/zinc/17/76/66/191177666.db2.gz MKJQHLCEKVOLKL-AWEZNQCLSA-N 1 2 300.366 0.467 50 0 DCAALO CC1(C)COCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000073052759 191274383 /nfs/dbraw/zinc/27/43/83/191274383.db2.gz HBPGYQOXOGEAGU-UHFFFAOYSA-N 1 2 318.421 0.841 50 0 DCAALO C[C@@H]1C[NH+]=C(N2CCN(C(=O)CNCC(F)(F)F)CC2)S1 ZINC000073118461 191279773 /nfs/dbraw/zinc/27/97/73/191279773.db2.gz LOEDXWKEIQTIKC-SECBINFHSA-N 1 2 324.372 0.774 50 0 DCAALO CC(NCCCn1cc[nH+]c1)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000004040181 181066266 /nfs/dbraw/zinc/06/62/66/181066266.db2.gz CUIAGGWHDNNRMI-UHFFFAOYSA-N 1 2 305.338 0.187 50 0 DCAALO C[C@@H](C(N)=O)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022798905 182335146 /nfs/dbraw/zinc/33/51/46/182335146.db2.gz NWZGLRYIAPAWJB-NSHDSACASA-N 1 2 308.357 0.256 50 0 DCAALO C[C@@H](NC(N)=O)C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000025397780 182412337 /nfs/dbraw/zinc/41/23/37/182412337.db2.gz JYRRMIJWSRVUMC-CYBMUJFWSA-N 1 2 320.393 0.266 50 0 DCAALO CS(=O)(=O)NC1CC[NH+]([C@@H](C(N)=O)c2ccccc2)CC1 ZINC000040484996 183077825 /nfs/dbraw/zinc/07/78/25/183077825.db2.gz CBLQVZWAUJEPQY-CYBMUJFWSA-N 1 2 311.407 0.227 50 0 DCAALO O=C(NCC1CC1)[C@@H]1CCC[N@H+](Cc2nnnn2C2CC2)C1 ZINC000040540626 183097464 /nfs/dbraw/zinc/09/74/64/183097464.db2.gz RMBYZOWSSCKWRH-GFCCVEGCSA-N 1 2 304.398 0.746 50 0 DCAALO O=C(NCC1CC1)[C@@H]1CCC[N@@H+](Cc2nnnn2C2CC2)C1 ZINC000040540626 183097465 /nfs/dbraw/zinc/09/74/65/183097465.db2.gz RMBYZOWSSCKWRH-GFCCVEGCSA-N 1 2 304.398 0.746 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1cnc2n(c1=O)CCS2 ZINC000042513215 183278465 /nfs/dbraw/zinc/27/84/65/183278465.db2.gz LRECDCRETRJSPR-VIFPVBQESA-N 1 2 305.363 0.364 50 0 DCAALO COCCNC(=O)C[N@@H+]1CCN(c2nc(C)cs2)[C@H](C)C1 ZINC000106775724 194252180 /nfs/dbraw/zinc/25/21/80/194252180.db2.gz ZCWDGQDOHGMVLK-GFCCVEGCSA-N 1 2 312.439 0.725 50 0 DCAALO COCCNC(=O)C[N@H+]1CCN(c2nc(C)cs2)[C@H](C)C1 ZINC000106775724 194252183 /nfs/dbraw/zinc/25/21/83/194252183.db2.gz ZCWDGQDOHGMVLK-GFCCVEGCSA-N 1 2 312.439 0.725 50 0 DCAALO O=C(NCCNc1ncccn1)c1ccnc(-n2cc[nH+]c2)c1 ZINC000058127238 184078619 /nfs/dbraw/zinc/07/86/19/184078619.db2.gz YJCHLHHVKKKJFX-UHFFFAOYSA-N 1 2 309.333 0.899 50 0 DCAALO COc1ccc(CC(=O)N2CC[NH+]([C@@H](C)C(N)=O)CC2)cc1 ZINC000058392334 184111964 /nfs/dbraw/zinc/11/19/64/184111964.db2.gz LSJYVNVEHPRFHD-LBPRGKRZSA-N 1 2 305.378 0.256 50 0 DCAALO COCCn1cc(NC(=O)N[C@@H](C)C[NH+]2CCOCC2)cn1 ZINC000065418192 184341144 /nfs/dbraw/zinc/34/11/44/184341144.db2.gz BJSQYHQEQBOLOX-LBPRGKRZSA-N 1 2 311.386 0.372 50 0 DCAALO C[C@H]1C[NH+](CCNC(=O)NCCCn2ccnc2)C[C@H](C)O1 ZINC000065452702 184346948 /nfs/dbraw/zinc/34/69/48/184346948.db2.gz BFFLQNKFNRJBKM-KBPBESRZSA-N 1 2 309.414 0.682 50 0 DCAALO C[C@H]1CN(CCNC(=O)NCCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000065452702 184346950 /nfs/dbraw/zinc/34/69/50/184346950.db2.gz BFFLQNKFNRJBKM-KBPBESRZSA-N 1 2 309.414 0.682 50 0 DCAALO Cc1[nH]c2c([nH+]1)CCN(C(=O)NCCSc1nnnn1C)C2 ZINC000426574804 257245783 /nfs/dbraw/zinc/24/57/83/257245783.db2.gz FJCQUZUQMXNROL-UHFFFAOYSA-N 1 2 322.398 0.102 50 0 DCAALO Cc1[nH]c2c([nH+]1)CN(C(=O)NCCSc1nnnn1C)CC2 ZINC000426574804 257245784 /nfs/dbraw/zinc/24/57/84/257245784.db2.gz FJCQUZUQMXNROL-UHFFFAOYSA-N 1 2 322.398 0.102 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)N1CCC2(CC1)OCCC[C@@H]2O ZINC000426517985 257248008 /nfs/dbraw/zinc/24/80/08/257248008.db2.gz UKGMPAMVOMKLKT-ZDUSSCGKSA-N 1 2 308.382 0.668 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)N1CCC2(CC1)OCCC[C@@H]2O ZINC000426517985 257248009 /nfs/dbraw/zinc/24/80/09/257248009.db2.gz UKGMPAMVOMKLKT-ZDUSSCGKSA-N 1 2 308.382 0.668 50 0 DCAALO COc1ccccc1CNC(=O)C(=O)NCCCn1cc[nH+]c1 ZINC000009855720 395685676 /nfs/dbraw/zinc/68/56/76/395685676.db2.gz JKTMZSNEGLYKQW-UHFFFAOYSA-N 1 2 316.361 0.714 50 0 DCAALO CC[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3ccc(OC)cc3)CCN2C1=O ZINC000014755901 395689624 /nfs/dbraw/zinc/68/96/24/395689624.db2.gz HHCYJEWBGVBMBN-LSDHHAIUSA-N 1 2 317.389 0.616 50 0 DCAALO CC[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3ccc(OC)cc3)CCN2C1=O ZINC000014755901 395689625 /nfs/dbraw/zinc/68/96/25/395689625.db2.gz HHCYJEWBGVBMBN-LSDHHAIUSA-N 1 2 317.389 0.616 50 0 DCAALO CCc1nnc([C@H]2C[N@H+](Cc3ccn(C)c(=O)c3)CCO2)[nH]1 ZINC000089289845 395709898 /nfs/dbraw/zinc/70/98/98/395709898.db2.gz HXNTWXYHPBGDBS-GFCCVEGCSA-N 1 2 303.366 0.639 50 0 DCAALO CCc1nnc([C@H]2C[N@@H+](Cc3ccn(C)c(=O)c3)CCO2)[nH]1 ZINC000089289845 395709900 /nfs/dbraw/zinc/70/99/00/395709900.db2.gz HXNTWXYHPBGDBS-GFCCVEGCSA-N 1 2 303.366 0.639 50 0 DCAALO CCc1nc([C@H]2C[N@H+](Cc3ccn(C)c(=O)c3)CCO2)n[nH]1 ZINC000089289845 395709902 /nfs/dbraw/zinc/70/99/02/395709902.db2.gz HXNTWXYHPBGDBS-GFCCVEGCSA-N 1 2 303.366 0.639 50 0 DCAALO CCc1nc([C@H]2C[N@@H+](Cc3ccn(C)c(=O)c3)CCO2)n[nH]1 ZINC000089289845 395709904 /nfs/dbraw/zinc/70/99/04/395709904.db2.gz HXNTWXYHPBGDBS-GFCCVEGCSA-N 1 2 303.366 0.639 50 0 DCAALO CC(C)N1C[C@H](C(=O)NCC(C)(C)[NH+]2CCOCC2)CC1=O ZINC000032816103 395713675 /nfs/dbraw/zinc/71/36/75/395713675.db2.gz QBQJDRXODGHQLG-CYBMUJFWSA-N 1 2 311.426 0.470 50 0 DCAALO Cc1ccc(CC(=O)N2CC[NH+]([C@H]3CCNC3=O)CC2)cc1 ZINC000089632178 395713972 /nfs/dbraw/zinc/71/39/72/395713972.db2.gz ANMARJAOIVQAFS-HNNXBMFYSA-N 1 2 301.390 0.570 50 0 DCAALO O=C(COc1ccc(F)cc1Cl)N1CC[NH+](CCO)CC1 ZINC000035110123 395718677 /nfs/dbraw/zinc/71/86/77/395718677.db2.gz UCPWGBREGBDUDN-UHFFFAOYSA-N 1 2 316.760 0.994 50 0 DCAALO CC1(C)NC(=O)N(CC[NH+]2CCN(c3nccs3)CC2)C1=O ZINC000028082123 395695754 /nfs/dbraw/zinc/69/57/54/395695754.db2.gz KRVCJXZCQVRMEY-UHFFFAOYSA-N 1 2 323.422 0.596 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C2CCC2)CC1 ZINC000029080736 395696796 /nfs/dbraw/zinc/69/67/96/395696796.db2.gz OOSBBYYKSRAOMG-UHFFFAOYSA-N 1 2 300.366 0.812 50 0 DCAALO CC(C)N1C(=O)N[C@@]2(CC[N@H+](Cc3nc(C4CC4)no3)C2)C1=O ZINC000084597417 395698103 /nfs/dbraw/zinc/69/81/03/395698103.db2.gz AGZUDFHWBRUGQL-OAHLLOKOSA-N 1 2 319.365 0.852 50 0 DCAALO CC(C)N1C(=O)N[C@@]2(CC[N@@H+](Cc3nc(C4CC4)no3)C2)C1=O ZINC000084597417 395698105 /nfs/dbraw/zinc/69/81/05/395698105.db2.gz AGZUDFHWBRUGQL-OAHLLOKOSA-N 1 2 319.365 0.852 50 0 DCAALO COc1ncnc2c1C[N@H+](CCC(=O)N1CCOCC1)CC2 ZINC000097201836 395755954 /nfs/dbraw/zinc/75/59/54/395755954.db2.gz FCTLYOIJUQQAQW-UHFFFAOYSA-N 1 2 306.366 0.092 50 0 DCAALO COc1ncnc2c1C[N@@H+](CCC(=O)N1CCOCC1)CC2 ZINC000097201836 395755957 /nfs/dbraw/zinc/75/59/57/395755957.db2.gz FCTLYOIJUQQAQW-UHFFFAOYSA-N 1 2 306.366 0.092 50 0 DCAALO Cc1cccn2c(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)c[nH+]c12 ZINC000097505973 395758579 /nfs/dbraw/zinc/75/85/79/395758579.db2.gz TVOCHYQSXJZRCV-LLVKDONJSA-N 1 2 305.359 0.612 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)N[C@H]1CCCCNC1=O ZINC000045668010 395765217 /nfs/dbraw/zinc/76/52/17/395765217.db2.gz XOJBFQBUHRODKR-LBPRGKRZSA-N 1 2 305.382 0.616 50 0 DCAALO COCCn1cc(NC(=O)NC[C@@H](C)[NH+]2CCOCC2)cn1 ZINC000046261643 395774120 /nfs/dbraw/zinc/77/41/20/395774120.db2.gz AFSPMEYCKLZXMB-GFCCVEGCSA-N 1 2 311.386 0.372 50 0 DCAALO Cn1cc(C(=O)N2CC[NH+](C[C@H](O)c3cccs3)CC2)nn1 ZINC000049031437 395826954 /nfs/dbraw/zinc/82/69/54/395826954.db2.gz GNRIODSQJJDAMC-LBPRGKRZSA-N 1 2 321.406 0.368 50 0 DCAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1ccc(F)c(Cl)c1 ZINC000195546301 395831880 /nfs/dbraw/zinc/83/18/80/395831880.db2.gz QLRMHIGSSZAHPJ-NSHDSACASA-N 1 2 316.760 0.902 50 0 DCAALO O=S(=O)(c1ccc2c(c1)CCC2)N1CC[NH+](CCCO)CC1 ZINC000049967902 395835200 /nfs/dbraw/zinc/83/52/00/395835200.db2.gz KMHGQHFALAOTKE-UHFFFAOYSA-N 1 2 324.446 0.864 50 0 DCAALO COCCN1C[C@H](Cc2cc(N3CCCC3)nc(N)[nH+]2)CC1=O ZINC000222370394 395852781 /nfs/dbraw/zinc/85/27/81/395852781.db2.gz HRXBKVAWLAUMAJ-GFCCVEGCSA-N 1 2 319.409 0.696 50 0 DCAALO COc1cncc([C@H](NC(=O)Cc2c[nH]c[nH+]2)[C@H]2C[C@@H](O)C2)c1 ZINC000244858556 395925688 /nfs/dbraw/zinc/92/56/88/395925688.db2.gz VNHLVZRTFFSRSO-AKWBHNSASA-N 1 2 316.361 0.984 50 0 DCAALO COc1cncc([C@H](NC(=O)Cc2c[nH+]c[nH]2)[C@H]2C[C@@H](O)C2)c1 ZINC000244858556 395925691 /nfs/dbraw/zinc/92/56/91/395925691.db2.gz VNHLVZRTFFSRSO-AKWBHNSASA-N 1 2 316.361 0.984 50 0 DCAALO O=C(NCCc1nn[nH]n1)[C@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000244899837 395926507 /nfs/dbraw/zinc/92/65/07/395926507.db2.gz ZRGXZTLEXYTUDW-CQSZACIVSA-N 1 2 314.393 0.913 50 0 DCAALO O=C(NCCc1nn[nH]n1)[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000244899837 395926509 /nfs/dbraw/zinc/92/65/09/395926509.db2.gz ZRGXZTLEXYTUDW-CQSZACIVSA-N 1 2 314.393 0.913 50 0 DCAALO C[C@H]1CCCN(C(=O)C[N@@H+]2CCC[C@@H](NS(C)(=O)=O)C2)C1 ZINC000229520407 395875007 /nfs/dbraw/zinc/87/50/07/395875007.db2.gz PFGIVHBZOWIHRB-QWHCGFSZSA-N 1 2 317.455 0.259 50 0 DCAALO C[C@H]1CCCN(C(=O)C[N@H+]2CCC[C@@H](NS(C)(=O)=O)C2)C1 ZINC000229520407 395875008 /nfs/dbraw/zinc/87/50/08/395875008.db2.gz PFGIVHBZOWIHRB-QWHCGFSZSA-N 1 2 317.455 0.259 50 0 DCAALO COCCCNC(=O)N1CC[NH+](Cc2ccc(OC)nc2)CC1 ZINC000065267225 395991508 /nfs/dbraw/zinc/99/15/08/395991508.db2.gz QKOLODLUUQMWTP-UHFFFAOYSA-N 1 2 322.409 0.954 50 0 DCAALO Cc1ccc2[nH+]c(CNC(=O)Cc3[nH]c(O)nc3O)[nH]c2c1C ZINC000067847592 396036387 /nfs/dbraw/zinc/03/63/87/396036387.db2.gz YASFQOIFBQZQTD-SNVBAGLBSA-N 1 2 315.333 0.394 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)NC[C@@H](O)c1cccc(F)c1 ZINC000069203380 396072655 /nfs/dbraw/zinc/07/26/55/396072655.db2.gz NKEKGJLRMSPZOZ-CQSZACIVSA-N 1 2 311.357 0.491 50 0 DCAALO Cc1ncccc1C(=O)O[C@H](C)C(=O)NCC[NH+]1CCOCC1 ZINC000252499138 396021570 /nfs/dbraw/zinc/02/15/70/396021570.db2.gz RWBMSMQJDJZYDX-CYBMUJFWSA-N 1 2 321.377 0.384 50 0 DCAALO NC(=O)C[N@@H+]1CCC[C@H](NC(=O)C2(c3ccccc3)CC2)C1 ZINC000069697797 396087193 /nfs/dbraw/zinc/08/71/93/396087193.db2.gz RRMHPAGFFOUVFA-AWEZNQCLSA-N 1 2 301.390 0.784 50 0 DCAALO NC(=O)C[N@H+]1CCC[C@H](NC(=O)C2(c3ccccc3)CC2)C1 ZINC000069697797 396087195 /nfs/dbraw/zinc/08/71/95/396087195.db2.gz RRMHPAGFFOUVFA-AWEZNQCLSA-N 1 2 301.390 0.784 50 0 DCAALO O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1)c1ccco1 ZINC000069776563 396090508 /nfs/dbraw/zinc/09/05/08/396090508.db2.gz DXGKAFQVLBSPIB-NEPJUHHUSA-N 1 2 312.391 0.661 50 0 DCAALO CCCC[N@@H+]1CCOC[C@@H]1C(=O)NCCNC(=O)c1ccco1 ZINC000170598470 396095329 /nfs/dbraw/zinc/09/53/29/396095329.db2.gz BFIHUCFKPCUABF-CYBMUJFWSA-N 1 2 323.393 0.627 50 0 DCAALO CCCC[N@H+]1CCOC[C@@H]1C(=O)NCCNC(=O)c1ccco1 ZINC000170598470 396095334 /nfs/dbraw/zinc/09/53/34/396095334.db2.gz BFIHUCFKPCUABF-CYBMUJFWSA-N 1 2 323.393 0.627 50 0 DCAALO O=C([C@H]1C[NH2+]CC(=O)N1)N1CC=C(c2ccc(F)cc2)CC1 ZINC000071774664 396114508 /nfs/dbraw/zinc/11/45/08/396114508.db2.gz CCZYZLUEDDBXJJ-CQSZACIVSA-N 1 2 303.337 0.529 50 0 DCAALO CC[N@H+](C)[C@H](C(=O)O[C@@H](C)C(=O)NC(N)=O)c1ccccc1 ZINC000071921376 396125414 /nfs/dbraw/zinc/12/54/14/396125414.db2.gz SMGGKXCBFQDLNG-JQWIXIFHSA-N 1 2 307.350 0.806 50 0 DCAALO CC[N@@H+](C)[C@H](C(=O)O[C@@H](C)C(=O)NC(N)=O)c1ccccc1 ZINC000071921376 396125416 /nfs/dbraw/zinc/12/54/16/396125416.db2.gz SMGGKXCBFQDLNG-JQWIXIFHSA-N 1 2 307.350 0.806 50 0 DCAALO CC(=O)N[C@@](C)(C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1)C1CC1 ZINC000072254879 396128413 /nfs/dbraw/zinc/12/84/13/396128413.db2.gz ZNEWOCDCWBLWAK-CZUORRHYSA-N 1 2 304.394 0.927 50 0 DCAALO Cn1c[nH+]c2c1CCN(Cc1cccc(OCC(N)=O)c1)C2 ZINC000069464362 396079769 /nfs/dbraw/zinc/07/97/69/396079769.db2.gz OQVXGWYBTHYJER-UHFFFAOYSA-N 1 2 300.362 0.843 50 0 DCAALO Cn1cnc2c1CC[N@H+](Cc1cccc(OCC(N)=O)c1)C2 ZINC000069464362 396079770 /nfs/dbraw/zinc/07/97/70/396079770.db2.gz OQVXGWYBTHYJER-UHFFFAOYSA-N 1 2 300.362 0.843 50 0 DCAALO Cn1cnc2c1CC[N@@H+](Cc1cccc(OCC(N)=O)c1)C2 ZINC000069464362 396079772 /nfs/dbraw/zinc/07/97/72/396079772.db2.gz OQVXGWYBTHYJER-UHFFFAOYSA-N 1 2 300.362 0.843 50 0 DCAALO CCc1noc([C@H](C)[NH+]2CCC(NS(C)(=O)=O)CC2)n1 ZINC000069538950 396082642 /nfs/dbraw/zinc/08/26/42/396082642.db2.gz CQYJHWLQNHGNHX-VIFPVBQESA-N 1 2 302.400 0.707 50 0 DCAALO CCOC(=O)C1=C(N)N2CC[NH+]=C2N2N=Cc3ccccc3[C@@H]12 ZINC000075286723 396179451 /nfs/dbraw/zinc/17/94/51/396179451.db2.gz BICJTFROZRDEPO-ZDUSSCGKSA-N 1 2 311.345 0.796 50 0 DCAALO CCn1nc2c(cc1=O)C[N@@H+](CC(=O)Nc1cccnc1)CC2 ZINC000076063918 396195751 /nfs/dbraw/zinc/19/57/51/396195751.db2.gz HEAYVUDZQPNUHT-UHFFFAOYSA-N 1 2 313.361 0.655 50 0 DCAALO CCn1nc2c(cc1=O)C[N@H+](CC(=O)Nc1cccnc1)CC2 ZINC000076063918 396195753 /nfs/dbraw/zinc/19/57/53/396195753.db2.gz HEAYVUDZQPNUHT-UHFFFAOYSA-N 1 2 313.361 0.655 50 0 DCAALO CCc1noc(C[N@@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)n1 ZINC000078900163 396256869 /nfs/dbraw/zinc/25/68/69/396256869.db2.gz WGBMZAOPESAEEG-VIFPVBQESA-N 1 2 304.354 0.834 50 0 DCAALO CCc1noc(C[N@H+]2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)n1 ZINC000078900163 396256872 /nfs/dbraw/zinc/25/68/72/396256872.db2.gz WGBMZAOPESAEEG-VIFPVBQESA-N 1 2 304.354 0.834 50 0 DCAALO CS(=O)(=O)NCCC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000077408066 396221461 /nfs/dbraw/zinc/22/14/61/396221461.db2.gz OYFBPQPDYNZDRE-JTQLQIEISA-N 1 2 300.384 0.055 50 0 DCAALO Cn1ccnc1C[N@@H+]1CC[C@@H](NC(=O)c2ccncc2)[C@H](O)C1 ZINC000077537944 396225788 /nfs/dbraw/zinc/22/57/88/396225788.db2.gz PEYZAVRQIROEFP-ZIAGYGMSSA-N 1 2 315.377 0.180 50 0 DCAALO Cn1ccnc1C[N@H+]1CC[C@@H](NC(=O)c2ccncc2)[C@H](O)C1 ZINC000077537944 396225790 /nfs/dbraw/zinc/22/57/90/396225790.db2.gz PEYZAVRQIROEFP-ZIAGYGMSSA-N 1 2 315.377 0.180 50 0 DCAALO Cn1cc[nH+]c1CN1CC[C@@H](NC(=O)c2ccncc2)[C@H](O)C1 ZINC000077537944 396225794 /nfs/dbraw/zinc/22/57/94/396225794.db2.gz PEYZAVRQIROEFP-ZIAGYGMSSA-N 1 2 315.377 0.180 50 0 DCAALO C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000192019219 396428345 /nfs/dbraw/zinc/42/83/45/396428345.db2.gz TWGDZZZSDPHJIE-LLVKDONJSA-N 1 2 314.411 0.327 50 0 DCAALO COc1ccnc(C[N@@H+]2CCC[C@@H](c3nc(=O)[nH][nH]3)C2)c1OC ZINC000289470056 396461038 /nfs/dbraw/zinc/46/10/38/396461038.db2.gz QVHDZSSBRHSWIM-SNVBAGLBSA-N 1 2 319.365 0.890 50 0 DCAALO COc1ccnc(C[N@H+]2CCC[C@@H](c3nc(=O)[nH][nH]3)C2)c1OC ZINC000289470056 396461039 /nfs/dbraw/zinc/46/10/39/396461039.db2.gz QVHDZSSBRHSWIM-SNVBAGLBSA-N 1 2 319.365 0.890 50 0 DCAALO COCCc1noc(CN(C)C(=O)C2(Cn3cc[nH+]c3)CC2)n1 ZINC000584892582 396634141 /nfs/dbraw/zinc/63/41/41/396634141.db2.gz VHIZLBJMFQNWBK-UHFFFAOYSA-N 1 2 319.365 0.894 50 0 DCAALO CNS(=O)(=O)c1ccc(C(=O)NC(C)(C)c2[nH]cc[nH+]2)cn1 ZINC000564830086 396874927 /nfs/dbraw/zinc/87/49/27/396874927.db2.gz VLAHPZOABBTCMI-UHFFFAOYSA-N 1 2 323.378 0.378 50 0 DCAALO Cc1nccnc1N1CCN(C(=O)CCc2[nH]cc[nH+]2)CC1 ZINC000329361432 159085758 /nfs/dbraw/zinc/08/57/58/159085758.db2.gz YOSMQOTUVVMCLI-UHFFFAOYSA-N 1 2 300.366 0.790 50 0 DCAALO CC(C)Cc1noc(C[NH+]2CCC(S(N)(=O)=O)CC2)n1 ZINC000330365442 159163320 /nfs/dbraw/zinc/16/33/20/159163320.db2.gz BXMKVFYEDVXBIJ-UHFFFAOYSA-N 1 2 302.400 0.521 50 0 DCAALO CCNC(=O)C1CC[NH+]([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000027414705 415174361 /nfs/dbraw/zinc/17/43/61/415174361.db2.gz PZRFFBNLUVPXCU-JTQLQIEISA-N 1 2 321.429 0.429 50 0 DCAALO CC(C)[C@@H](NC(N)=O)C(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000044938937 415234284 /nfs/dbraw/zinc/23/42/84/415234284.db2.gz DFBRVHMWESXCSE-CQSZACIVSA-N 1 2 319.409 0.991 50 0 DCAALO CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067851104 415388858 /nfs/dbraw/zinc/38/88/58/415388858.db2.gz FZUHXFMRSZUOEB-JTQLQIEISA-N 1 2 312.395 0.582 50 0 DCAALO CC[C@@H]1CN(C(=O)c2nccnc2N)C[C@H]1[NH+]1CCOCC1 ZINC000084735960 415499354 /nfs/dbraw/zinc/49/93/54/415499354.db2.gz ZTWHLODCEUEELM-VXGBXAGGSA-N 1 2 305.382 0.242 50 0 DCAALO O=C1OCC[C@H]1[N@@H+]1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000075131330 415438496 /nfs/dbraw/zinc/43/84/96/415438496.db2.gz BLDZWLHCVCHROC-GFCCVEGCSA-N 1 2 306.366 0.770 50 0 DCAALO O=C1OCC[C@H]1[N@H+]1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000075131330 415438503 /nfs/dbraw/zinc/43/85/03/415438503.db2.gz BLDZWLHCVCHROC-GFCCVEGCSA-N 1 2 306.366 0.770 50 0 DCAALO O=C(c1cnn(-c2ccccc2F)c1)N1CC[NH+](CCO)CC1 ZINC000075604870 415450988 /nfs/dbraw/zinc/45/09/88/415450988.db2.gz YWUZEADTYBNDBS-UHFFFAOYSA-N 1 2 318.352 0.762 50 0 DCAALO Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000095363750 415552411 /nfs/dbraw/zinc/55/24/11/415552411.db2.gz REVROGVBQJEZRY-NSHDSACASA-N 1 2 304.354 0.324 50 0 DCAALO Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000095363750 415552415 /nfs/dbraw/zinc/55/24/15/415552415.db2.gz REVROGVBQJEZRY-NSHDSACASA-N 1 2 304.354 0.324 50 0 DCAALO C[N@@H+]1Cc2ccccc2C[C@H]1C(=O)NCc1nnc2n1CCC2 ZINC000095374293 415559313 /nfs/dbraw/zinc/55/93/13/415559313.db2.gz HLZQWEZBCDHZLA-AWEZNQCLSA-N 1 2 311.389 0.897 50 0 DCAALO C[N@H+]1Cc2ccccc2C[C@H]1C(=O)NCc1nnc2n1CCC2 ZINC000095374293 415559320 /nfs/dbraw/zinc/55/93/20/415559320.db2.gz HLZQWEZBCDHZLA-AWEZNQCLSA-N 1 2 311.389 0.897 50 0 DCAALO CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCn2cc[nH+]c2C1 ZINC000097201428 415584499 /nfs/dbraw/zinc/58/44/99/415584499.db2.gz GNFFKGBQPTUVFH-CQSZACIVSA-N 1 2 313.361 0.896 50 0 DCAALO C[C@@H](CN1CCCC1=O)NC(=O)[C@@H]1COCC[N@@H+]1C1CCCC1 ZINC000192190481 416301608 /nfs/dbraw/zinc/30/16/08/416301608.db2.gz XZXFZZPDFXFUHJ-ZFWWWQNUSA-N 1 2 323.437 0.757 50 0 DCAALO C[C@@H](CN1CCCC1=O)NC(=O)[C@@H]1COCC[N@H+]1C1CCCC1 ZINC000192190481 416301612 /nfs/dbraw/zinc/30/16/12/416301612.db2.gz XZXFZZPDFXFUHJ-ZFWWWQNUSA-N 1 2 323.437 0.757 50 0 DCAALO C[C@H](C(=O)NC[C@H]1CCCO1)[N@@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000229557130 416328080 /nfs/dbraw/zinc/32/80/80/416328080.db2.gz OABFTOLERHWVQJ-RBSFLKMASA-N 1 2 322.409 0.268 50 0 DCAALO C[C@H](C(=O)NC[C@H]1CCCO1)[N@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000229557130 416328081 /nfs/dbraw/zinc/32/80/81/416328081.db2.gz OABFTOLERHWVQJ-RBSFLKMASA-N 1 2 322.409 0.268 50 0 DCAALO COCc1nnc(NC(=O)CN2CCc3[nH+]c[nH]c3C2)s1 ZINC000244691768 416330853 /nfs/dbraw/zinc/33/08/53/416330853.db2.gz JIXBFKQIUPQLOH-UHFFFAOYSA-N 1 2 308.367 0.404 50 0 DCAALO OC[C@@H]1CCC2(CCOCC2)C[N@@H+]1Cc1nnnn1C1CC1 ZINC000528634794 417369605 /nfs/dbraw/zinc/36/96/05/417369605.db2.gz LSCOCPDDJBLLKQ-ZDUSSCGKSA-N 1 2 307.398 0.762 50 0 DCAALO OC[C@@H]1CCC2(CCOCC2)C[N@H+]1Cc1nnnn1C1CC1 ZINC000528634794 417369611 /nfs/dbraw/zinc/36/96/11/417369611.db2.gz LSCOCPDDJBLLKQ-ZDUSSCGKSA-N 1 2 307.398 0.762 50 0 DCAALO CCCn1cc[nH+]c1CNC(=O)c1c[nH]c2cc(C)nn2c1=O ZINC000534630869 334307579 /nfs/dbraw/zinc/30/75/79/334307579.db2.gz VLQOJDVPFNYBDJ-UHFFFAOYSA-N 1 2 314.349 0.868 50 0 DCAALO CO[C@@H]1C[N@H+](CC(=O)NCC2CCCCC2)C[C@H]1c1c[nH]nn1 ZINC000585088467 661464966 /nfs/dbraw/zinc/46/49/66/661464966.db2.gz UBBWXVKCFALWOQ-DZGCQCFKSA-N 1 2 321.425 0.915 50 0 DCAALO CO[C@@H]1C[N@@H+](CC(=O)NCC2CCCCC2)C[C@H]1c1c[nH]nn1 ZINC000585088467 661464968 /nfs/dbraw/zinc/46/49/68/661464968.db2.gz UBBWXVKCFALWOQ-DZGCQCFKSA-N 1 2 321.425 0.915 50 0 DCAALO Cc1nnc(CNC(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)[nH]1 ZINC000426381817 661561153 /nfs/dbraw/zinc/56/11/53/661561153.db2.gz VSNJOGHVEPDOQQ-ZDUSSCGKSA-N 1 2 322.413 0.509 50 0 DCAALO CC1=C(C(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)OCCO1 ZINC000952982422 665842292 /nfs/dbraw/zinc/84/22/92/665842292.db2.gz LTFSGAXXAXXHAU-CQSZACIVSA-N 1 2 310.394 0.978 50 0 DCAALO CCOC(=O)N1CC[NH+](C[C@@H](O)C[C@@](C)(O)C2CC2)CC1 ZINC000863968800 667204314 /nfs/dbraw/zinc/20/43/14/667204314.db2.gz OJLBDQTVZUHHFW-DZGCQCFKSA-N 1 2 300.399 0.673 50 0 DCAALO O=C(c1cc(C[NH+]2CCC(O)CC2)on1)N1CCC(CO)CC1 ZINC000067559054 685069843 /nfs/dbraw/zinc/06/98/43/685069843.db2.gz RYSAHZWGTKGTCJ-UHFFFAOYSA-N 1 2 323.393 0.476 50 0 DCAALO Cc1nc(N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc[nH+]1 ZINC001704311923 1179969982 /nfs/dbraw/zinc/96/99/82/1179969982.db2.gz FDYMMCYVPYACPG-WDEREUQCSA-N 1 2 300.384 0.103 50 0 DCAALO Cc1nc(C[NH+]2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)n(C)c1C ZINC001704325352 1179973622 /nfs/dbraw/zinc/97/36/22/1179973622.db2.gz KQQHLBBBMAQZOX-JKSUJKDBSA-N 1 2 323.437 0.904 50 0 DCAALO O=C(C[N@@H+]1CCOc2ccccc2C1)NCCCn1ccnn1 ZINC001704351695 1179983379 /nfs/dbraw/zinc/98/33/79/1179983379.db2.gz JGTOZMXLOSWYHY-UHFFFAOYSA-N 1 2 315.377 0.679 50 0 DCAALO O=C(C[N@H+]1CCOc2ccccc2C1)NCCCn1ccnn1 ZINC001704351695 1179983383 /nfs/dbraw/zinc/98/33/83/1179983383.db2.gz JGTOZMXLOSWYHY-UHFFFAOYSA-N 1 2 315.377 0.679 50 0 DCAALO O=C(NC[C@H]1CCC[N@H+](Cc2ncc[nH]2)C1)c1cncnc1 ZINC000828202219 758952299 /nfs/dbraw/zinc/95/22/99/758952299.db2.gz JWGVGZXZKSQXJX-GFCCVEGCSA-N 1 2 300.366 0.842 50 0 DCAALO O=C(NC[C@H]1CCC[N@@H+](Cc2ncc[nH]2)C1)c1cncnc1 ZINC000828202219 758952305 /nfs/dbraw/zinc/95/23/05/758952305.db2.gz JWGVGZXZKSQXJX-GFCCVEGCSA-N 1 2 300.366 0.842 50 0 DCAALO Cc1[nH]nc2c1CN(c1nc(N3CC[C@H](O)C3)cc[nH+]1)CC2 ZINC001506424322 1017266215 /nfs/dbraw/zinc/26/62/15/1017266215.db2.gz ZUPWPTYFPNFWMG-NSHDSACASA-N 1 2 300.366 0.642 50 0 DCAALO Cc1n[nH]c2c1CN(c1nc(N3CC[C@H](O)C3)cc[nH+]1)CC2 ZINC001506424322 1017266226 /nfs/dbraw/zinc/26/62/26/1017266226.db2.gz ZUPWPTYFPNFWMG-NSHDSACASA-N 1 2 300.366 0.642 50 0 DCAALO Cc1nnnn1-c1cccc(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000095472858 185372950 /nfs/dbraw/zinc/37/29/50/185372950.db2.gz QKRMZDZFLFEZLE-UHFFFAOYSA-N 1 2 316.365 0.033 50 0 DCAALO O=C(C[C@@H]1CC(=O)Oc2ccccc21)NCC[NH+]1CCOCC1 ZINC000095473080 185373037 /nfs/dbraw/zinc/37/30/37/185373037.db2.gz AGLQIDHTKFBKBA-CYBMUJFWSA-N 1 2 318.373 0.918 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)Nc1cccc(-n2cncn2)c1 ZINC000095518380 185376738 /nfs/dbraw/zinc/37/67/38/185376738.db2.gz XQSSKBVDHQLEJT-UHFFFAOYSA-N 1 2 316.365 0.721 50 0 DCAALO Cc1nc(C)c(C(=O)N2CC[NH+](CCn3cncn3)CC2)s1 ZINC000082099893 192356073 /nfs/dbraw/zinc/35/60/73/192356073.db2.gz VGKNUCUADLJBJH-UHFFFAOYSA-N 1 2 320.422 0.809 50 0 DCAALO C[NH+](C)Cc1nnc(C2CC[NH+](CC(=O)[O-])CC2)n1C1CC1 ZINC000082099771 192356746 /nfs/dbraw/zinc/35/67/46/192356746.db2.gz ZVFBQFJDZBDJRR-UHFFFAOYSA-N 1 2 307.398 0.939 50 0 DCAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3cncn3)CC2)cc1 ZINC000071853611 191032374 /nfs/dbraw/zinc/03/23/74/191032374.db2.gz WPZFYFWJNLDSKL-UHFFFAOYSA-N 1 2 315.377 0.631 50 0 DCAALO CCNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1 ZINC000072166059 191065569 /nfs/dbraw/zinc/06/55/69/191065569.db2.gz NTCUHAFBKNOFBB-AWEZNQCLSA-N 1 2 319.405 0.830 50 0 DCAALO CCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1 ZINC000072166059 191065570 /nfs/dbraw/zinc/06/55/70/191065570.db2.gz NTCUHAFBKNOFBB-AWEZNQCLSA-N 1 2 319.405 0.830 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCC(=O)N1Cc1ccco1 ZINC000072239619 191083266 /nfs/dbraw/zinc/08/32/66/191083266.db2.gz LSDRXAUWFABLKP-CQSZACIVSA-N 1 2 321.377 0.219 50 0 DCAALO Cc1nc([C@H]2CCC[N@H+]2CCCS(=O)(=O)N(C)C)no1 ZINC000072255169 191088398 /nfs/dbraw/zinc/08/83/98/191088398.db2.gz QZXYNAJPXHLCLQ-LLVKDONJSA-N 1 2 302.400 0.796 50 0 DCAALO Cc1nc([C@H]2CCC[N@@H+]2CCCS(=O)(=O)N(C)C)no1 ZINC000072255169 191088401 /nfs/dbraw/zinc/08/84/01/191088401.db2.gz QZXYNAJPXHLCLQ-LLVKDONJSA-N 1 2 302.400 0.796 50 0 DCAALO C[C@@H](C(=O)NC(N)=O)N(C)Cc1[nH+]ccn1Cc1ccccc1 ZINC000072774323 191227949 /nfs/dbraw/zinc/22/79/49/191227949.db2.gz VMVURHKXEACDHR-LBPRGKRZSA-N 1 2 315.377 0.947 50 0 DCAALO CC(=O)Nc1ccc(S(=O)(=O)NN2CC[NH+](C)CC2)cc1 ZINC000004854928 181163986 /nfs/dbraw/zinc/16/39/86/181163986.db2.gz REJQHTFIZVYSRW-UHFFFAOYSA-N 1 2 312.395 0.086 50 0 DCAALO C[C@@H](CNC(=O)N[C@@H](C)C(=O)N1CCCC1)[NH+]1CCOCC1 ZINC000070018881 295958979 /nfs/dbraw/zinc/95/89/79/295958979.db2.gz VGZXUBOQIBZBAD-STQMWFEESA-N 1 2 312.414 0.017 50 0 DCAALO CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1[nH]cc[nH+]1)C2 ZINC000091288824 193031973 /nfs/dbraw/zinc/03/19/73/193031973.db2.gz GPGFSAUGVBDKSL-VXGBXAGGSA-N 1 2 313.427 0.112 50 0 DCAALO CC(C)Cn1c[nH+]cc1CNC(=O)CC[C@@H]1NC(=O)NC1=O ZINC000091678842 193089868 /nfs/dbraw/zinc/08/98/68/193089868.db2.gz WQWVFZJOFRYOIO-NSHDSACASA-N 1 2 307.354 0.144 50 0 DCAALO O=C(N[C@@H]1C=CS(=O)(=O)C1)C1CC[NH+](Cc2ccco2)CC1 ZINC000095363928 193432850 /nfs/dbraw/zinc/43/28/50/193432850.db2.gz UGRFQZPYDICCFP-CYBMUJFWSA-N 1 2 324.402 0.919 50 0 DCAALO COCCNC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012651924 181785556 /nfs/dbraw/zinc/78/55/56/181785556.db2.gz LLNJVEDQWQAAGF-UHFFFAOYSA-N 1 2 321.377 0.889 50 0 DCAALO CN(C)C(=O)C[NH+]1CCN(Cc2nc(CC3CC3)no2)CC1 ZINC000019226893 182108059 /nfs/dbraw/zinc/10/80/59/182108059.db2.gz UEPYTSXNYNBCEX-UHFFFAOYSA-N 1 2 307.398 0.228 50 0 DCAALO CC(C)C[C@H](CNC(=O)c1nccnc1N)[NH+]1CCOCC1 ZINC000022970634 182344206 /nfs/dbraw/zinc/34/42/06/182344206.db2.gz UJOYJFISUYZMOU-GFCCVEGCSA-N 1 2 307.398 0.536 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000042536250 183281678 /nfs/dbraw/zinc/28/16/78/183281678.db2.gz ASXWVLPQBPUIDP-VXGBXAGGSA-N 1 2 314.411 0.059 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)COCCOc2ccccc2)C1 ZINC000058314709 184104152 /nfs/dbraw/zinc/10/41/52/184104152.db2.gz ZXHIEQQBCVLIEL-OAHLLOKOSA-N 1 2 308.378 0.529 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)COCCOc2ccccc2)C1 ZINC000058314709 184104154 /nfs/dbraw/zinc/10/41/54/184104154.db2.gz ZXHIEQQBCVLIEL-OAHLLOKOSA-N 1 2 308.378 0.529 50 0 DCAALO Cc1ccc(C(=O)C(=O)NC2CC[NH+](CC(N)=O)CC2)cc1 ZINC000058407690 184114410 /nfs/dbraw/zinc/11/44/10/184114410.db2.gz QJXCPLLJNIQDCU-UHFFFAOYSA-N 1 2 303.362 0.244 50 0 DCAALO CCN(CC)c1[nH+]cnc2c1cnn2CC(=O)NCCCOC ZINC000065295941 184323756 /nfs/dbraw/zinc/32/37/56/184323756.db2.gz TWOUPHUPDGZMNW-UHFFFAOYSA-N 1 2 320.397 0.825 50 0 DCAALO COCCCNC(=O)CN(C)c1ncnc2c1C[N@H+](C)CC2 ZINC000065478822 184352511 /nfs/dbraw/zinc/35/25/11/184352511.db2.gz JHAZBZGQWBYYND-UHFFFAOYSA-N 1 2 307.398 0.053 50 0 DCAALO COCCCNC(=O)CN(C)c1ncnc2c1C[N@@H+](C)CC2 ZINC000065478822 184352512 /nfs/dbraw/zinc/35/25/12/184352512.db2.gz JHAZBZGQWBYYND-UHFFFAOYSA-N 1 2 307.398 0.053 50 0 DCAALO CC[C@@H](CO)NC(=O)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000065479745 184352721 /nfs/dbraw/zinc/35/27/21/184352721.db2.gz UTRHQEJUKTVPMY-GXTWGEPZSA-N 1 2 317.455 0.264 50 0 DCAALO Cc1[nH+]c(N(C)C)nc(NCCn2[nH]c(=O)ccc2=O)c1C ZINC000065529679 184361328 /nfs/dbraw/zinc/36/13/28/184361328.db2.gz DKKFXDKDMDLSJX-UHFFFAOYSA-N 1 2 304.354 0.534 50 0 DCAALO Cn1cc(C(=O)N2CC[NH+](Cc3ccco3)CC2)ccc1=O ZINC000065575552 184367746 /nfs/dbraw/zinc/36/77/46/184367746.db2.gz DGUNXGLCWNJKLB-UHFFFAOYSA-N 1 2 301.346 0.936 50 0 DCAALO CC[C@H](C(N)=O)[NH+]1CCN(Cc2ccc3c(c2)OCCO3)CC1 ZINC000065577804 184368369 /nfs/dbraw/zinc/36/83/69/184368369.db2.gz YICDEUYMLMKGTO-CQSZACIVSA-N 1 2 319.405 0.839 50 0 DCAALO CC[C@H](C(N)=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000065577804 184368371 /nfs/dbraw/zinc/36/83/71/184368371.db2.gz YICDEUYMLMKGTO-CQSZACIVSA-N 1 2 319.405 0.839 50 0 DCAALO CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000065516814 184358531 /nfs/dbraw/zinc/35/85/31/184358531.db2.gz LOUDNTMDTKBLHW-GXTWGEPZSA-N 1 2 323.393 0.481 50 0 DCAALO CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000065516814 184358532 /nfs/dbraw/zinc/35/85/32/184358532.db2.gz LOUDNTMDTKBLHW-GXTWGEPZSA-N 1 2 323.393 0.481 50 0 DCAALO COCCc1nnc(SCC[NH+]2C[C@H](C)O[C@@H](C)C2)n1N ZINC000521395175 257241178 /nfs/dbraw/zinc/24/11/78/257241178.db2.gz UEKIAJNJXFJYER-QWRGUYRKSA-N 1 2 315.443 0.382 50 0 DCAALO C[NH2+]Cc1nnc(SCc2cc(=O)n3nc(C)[nH]c3n2)n1C ZINC000426627678 257245300 /nfs/dbraw/zinc/24/53/00/257245300.db2.gz LEHTXHMKXGCPKV-UHFFFAOYSA-N 1 2 320.382 0.279 50 0 DCAALO C[C@H](c1ccccc1)[N@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000252008443 257259104 /nfs/dbraw/zinc/25/91/04/257259104.db2.gz QJXCRKWVKDHAMG-OCCSQVGLSA-N 1 2 310.419 0.983 50 0 DCAALO C[C@H](c1ccccc1)[N@@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000252008443 257259105 /nfs/dbraw/zinc/25/91/05/257259105.db2.gz QJXCRKWVKDHAMG-OCCSQVGLSA-N 1 2 310.419 0.983 50 0 DCAALO COc1ccc(C)cc1C[N@H+](C)CC(=O)NCCNC(C)=O ZINC000011439702 395686543 /nfs/dbraw/zinc/68/65/43/395686543.db2.gz DXMRCHWHJSFTLH-UHFFFAOYSA-N 1 2 307.394 0.688 50 0 DCAALO COc1ccc(C)cc1C[N@@H+](C)CC(=O)NCCNC(C)=O ZINC000011439702 395686544 /nfs/dbraw/zinc/68/65/44/395686544.db2.gz DXMRCHWHJSFTLH-UHFFFAOYSA-N 1 2 307.394 0.688 50 0 DCAALO C[C@@H]1NC(=S)N(C[C@H]2C[N@H+](Cc3ccccc3)CCO2)C1=O ZINC000012924535 395688231 /nfs/dbraw/zinc/68/82/31/395688231.db2.gz VLAOUUISLNZGAM-GXTWGEPZSA-N 1 2 319.430 0.993 50 0 DCAALO C[C@@H]1NC(=S)N(C[C@H]2C[N@@H+](Cc3ccccc3)CCO2)C1=O ZINC000012924535 395688232 /nfs/dbraw/zinc/68/82/32/395688232.db2.gz VLAOUUISLNZGAM-GXTWGEPZSA-N 1 2 319.430 0.993 50 0 DCAALO COCCNC(=O)NC(=O)CSc1[nH+]cc2ccccn21 ZINC000024502803 395692941 /nfs/dbraw/zinc/69/29/41/395692941.db2.gz NVILCFKLMNENNK-UHFFFAOYSA-N 1 2 308.363 0.899 50 0 DCAALO CN1C[C@@H](C(=O)NCc2ccc[nH+]c2N2CCOCC2)CC1=O ZINC000032355241 395710257 /nfs/dbraw/zinc/71/02/57/395710257.db2.gz OVFDDRGISUMONM-ZDUSSCGKSA-N 1 2 318.377 0.013 50 0 DCAALO CC(=O)NCc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035670967 395721338 /nfs/dbraw/zinc/72/13/38/395721338.db2.gz AYDJJGDGIAMPLO-UHFFFAOYSA-N 1 2 311.407 0.259 50 0 DCAALO O=S(=O)(c1cccc(Cn2cc[nH+]c2)c1)N1CCOCC1 ZINC000029594204 395698497 /nfs/dbraw/zinc/69/84/97/395698497.db2.gz IQHKIOQGDNIGSX-UHFFFAOYSA-N 1 2 307.375 0.952 50 0 DCAALO C[N@H+](CC(=O)NC1CC1)[C@@H]1CCCN(CC(F)(F)F)C1=O ZINC000096486691 395753913 /nfs/dbraw/zinc/75/39/13/395753913.db2.gz CJCKRNPNPHUKCH-SNVBAGLBSA-N 1 2 307.316 0.750 50 0 DCAALO C[N@@H+](CC(=O)NC1CC1)[C@@H]1CCCN(CC(F)(F)F)C1=O ZINC000096486691 395753916 /nfs/dbraw/zinc/75/39/16/395753916.db2.gz CJCKRNPNPHUKCH-SNVBAGLBSA-N 1 2 307.316 0.750 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@@H]2COCCO2)CC1 ZINC000047091860 395787516 /nfs/dbraw/zinc/78/75/16/395787516.db2.gz YFKCQKOJXAHCBC-AWEZNQCLSA-N 1 2 309.366 0.351 50 0 DCAALO C[C@@H]1CCNC(=O)[C@H]1NC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000193750091 395778351 /nfs/dbraw/zinc/77/83/51/395778351.db2.gz UFQVSLHBXXBUJF-RISCZKNCSA-N 1 2 315.377 0.701 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)NC[C@H]1CCOC1 ZINC000048956340 395825261 /nfs/dbraw/zinc/82/52/61/395825261.db2.gz UYWFWVCGOFZRBB-CYBMUJFWSA-N 1 2 320.393 0.754 50 0 DCAALO OCc1csc(N2CCN(Cc3[nH]cc[nH+]3)C[C@H](O)C2)n1 ZINC000225330240 395859427 /nfs/dbraw/zinc/85/94/27/395859427.db2.gz UIYVKAZLUBGSIE-NSHDSACASA-N 1 2 309.395 0.042 50 0 DCAALO Cc1cc(=O)[nH]c(S[C@H](C)C(=O)NCc2ccc[nH+]c2N)n1 ZINC000220511435 395848451 /nfs/dbraw/zinc/84/84/51/395848451.db2.gz AHIOVCPLXXPADT-SECBINFHSA-N 1 2 319.390 0.853 50 0 DCAALO C[C@H](C(=O)NCC(F)(F)F)[N@@H+]1CC[C@@H](CN2CCOCC2)C1 ZINC000221940510 395850877 /nfs/dbraw/zinc/85/08/77/395850877.db2.gz CCYVEKVJHLBPKP-NEPJUHHUSA-N 1 2 323.359 0.708 50 0 DCAALO C[C@H](C(=O)NCC(F)(F)F)[N@H+]1CC[C@@H](CN2CCOCC2)C1 ZINC000221940510 395850879 /nfs/dbraw/zinc/85/08/79/395850879.db2.gz CCYVEKVJHLBPKP-NEPJUHHUSA-N 1 2 323.359 0.708 50 0 DCAALO COCCN1C[C@@H](Cc2cc(N3CCCC3)nc(N)[nH+]2)CC1=O ZINC000222370342 395852885 /nfs/dbraw/zinc/85/28/85/395852885.db2.gz HRXBKVAWLAUMAJ-LBPRGKRZSA-N 1 2 319.409 0.696 50 0 DCAALO COc1cc(OC)c(OC)cc1C[N@@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000271276040 395853740 /nfs/dbraw/zinc/85/37/40/395853740.db2.gz KXBWTRLYIPBXKL-MEBBXXQBSA-N 1 2 324.377 0.787 50 0 DCAALO COc1cc(OC)c(OC)cc1C[N@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000271276040 395853745 /nfs/dbraw/zinc/85/37/45/395853745.db2.gz KXBWTRLYIPBXKL-MEBBXXQBSA-N 1 2 324.377 0.787 50 0 DCAALO C[N@H+](CC(N)=O)CC(=O)NCc1ccccc1OC(F)(F)F ZINC000051826876 395856177 /nfs/dbraw/zinc/85/61/77/395856177.db2.gz ZTYCOJUMHUHAMH-UHFFFAOYSA-N 1 2 319.283 0.619 50 0 DCAALO C[N@@H+](CC(N)=O)CC(=O)NCc1ccccc1OC(F)(F)F ZINC000051826876 395856179 /nfs/dbraw/zinc/85/61/79/395856179.db2.gz ZTYCOJUMHUHAMH-UHFFFAOYSA-N 1 2 319.283 0.619 50 0 DCAALO CN(Cc1ccc(Br)o1)C(=O)C[N@H+](C)CC(N)=O ZINC000052831993 395871392 /nfs/dbraw/zinc/87/13/92/395871392.db2.gz MCFAZFCZAJMSNX-UHFFFAOYSA-N 1 2 318.171 0.418 50 0 DCAALO CN(Cc1ccc(Br)o1)C(=O)C[N@@H+](C)CC(N)=O ZINC000052831993 395871395 /nfs/dbraw/zinc/87/13/95/395871395.db2.gz MCFAZFCZAJMSNX-UHFFFAOYSA-N 1 2 318.171 0.418 50 0 DCAALO CS(=O)(=O)CC[NH+]1CCC(c2ccnn2CCO)CC1 ZINC000058341597 395953014 /nfs/dbraw/zinc/95/30/14/395953014.db2.gz GVZMJHRKVJSHFT-UHFFFAOYSA-N 1 2 301.412 0.099 50 0 DCAALO CC(C)C(=O)N[C@@H](C)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212940 395991135 /nfs/dbraw/zinc/99/11/35/395991135.db2.gz PBVUNNRFSLQJQQ-ZDUSSCGKSA-N 1 2 304.394 0.891 50 0 DCAALO CCn1nc(CO)c2c1CC[N@@H+]([C@H](C)C(=O)N1CCCC1)C2 ZINC000252509844 396022452 /nfs/dbraw/zinc/02/24/52/396022452.db2.gz YWRGWUCJTFURGL-GFCCVEGCSA-N 1 2 306.410 0.764 50 0 DCAALO CCn1nc(CO)c2c1CC[N@H+]([C@H](C)C(=O)N1CCCC1)C2 ZINC000252509844 396022455 /nfs/dbraw/zinc/02/24/55/396022455.db2.gz YWRGWUCJTFURGL-GFCCVEGCSA-N 1 2 306.410 0.764 50 0 DCAALO C[C@@H]1CN(S(C)(=O)=O)[C@@H](C)C[N@@H+]1CCOCC(F)F ZINC000252551770 396023011 /nfs/dbraw/zinc/02/30/11/396023011.db2.gz UGSFSHPVKNYFKE-ZJUUUORDSA-N 1 2 300.371 0.622 50 0 DCAALO C[C@@H]1CN(S(C)(=O)=O)[C@@H](C)C[N@H+]1CCOCC(F)F ZINC000252551770 396023014 /nfs/dbraw/zinc/02/30/14/396023014.db2.gz UGSFSHPVKNYFKE-ZJUUUORDSA-N 1 2 300.371 0.622 50 0 DCAALO Cc1oncc1C(=O)N[C@@H]1C[N@H+](Cc2ccccn2)C[C@H]1CO ZINC000257193351 396035143 /nfs/dbraw/zinc/03/51/43/396035143.db2.gz YCNDIIPHISZIOS-SWLSCSKDSA-N 1 2 316.361 0.601 50 0 DCAALO Cc1oncc1C(=O)N[C@@H]1C[N@@H+](Cc2ccccn2)C[C@H]1CO ZINC000257193351 396035146 /nfs/dbraw/zinc/03/51/46/396035146.db2.gz YCNDIIPHISZIOS-SWLSCSKDSA-N 1 2 316.361 0.601 50 0 DCAALO COC(=O)CCCCNC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000069245406 396073263 /nfs/dbraw/zinc/07/32/63/396073263.db2.gz ZEEFDVRLYCKZOT-UHFFFAOYSA-N 1 2 315.414 0.740 50 0 DCAALO C[Si](C)(CNC(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000170617040 396096303 /nfs/dbraw/zinc/09/63/03/396096303.db2.gz DQRFRNFBGWBWQW-UHFFFAOYSA-N 1 2 321.497 0.773 50 0 DCAALO O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000071794689 396115588 /nfs/dbraw/zinc/11/55/88/396115588.db2.gz RPMXQSVJVSWONZ-GFCCVEGCSA-N 1 2 309.391 0.165 50 0 DCAALO C[C@@H](C(=O)N1CCCN(c2cccnn2)CC1)n1cc[nH+]c1 ZINC000071860348 396119338 /nfs/dbraw/zinc/11/93/38/396119338.db2.gz HCZPSJAWJGZNEY-ZDUSSCGKSA-N 1 2 300.366 0.973 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(Cc2nnnn2C2CC2)CC1 ZINC000069444237 396078618 /nfs/dbraw/zinc/07/86/18/396078618.db2.gz OVPNQWBJJQCULB-UHFFFAOYSA-N 1 2 302.386 0.059 50 0 DCAALO C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000069442460 396078713 /nfs/dbraw/zinc/07/87/13/396078713.db2.gz VGNGSQXYQJGLSF-XQHKEYJVSA-N 1 2 300.424 0.410 50 0 DCAALO Cc1ncc2c(n1)C[N@H+]([C@@H](C)C(=O)NC[C@@H]1CCCO1)CC2 ZINC000069490418 396079972 /nfs/dbraw/zinc/07/99/72/396079972.db2.gz STPNDZCFACHWCD-FZMZJTMJSA-N 1 2 304.394 0.827 50 0 DCAALO Cc1ncc2c(n1)C[N@@H+]([C@@H](C)C(=O)NC[C@@H]1CCCO1)CC2 ZINC000069490418 396079977 /nfs/dbraw/zinc/07/99/77/396079977.db2.gz STPNDZCFACHWCD-FZMZJTMJSA-N 1 2 304.394 0.827 50 0 DCAALO CCN1CCN(C2CC[NH+](CCS(C)(=O)=O)CC2)C1=O ZINC000069536342 396082664 /nfs/dbraw/zinc/08/26/64/396082664.db2.gz IIROKYHBJFBNFA-UHFFFAOYSA-N 1 2 303.428 0.253 50 0 DCAALO CN(C(=O)C[N@@H+]1CCC[C@H]1Cn1cncn1)c1nccs1 ZINC000069601341 396084774 /nfs/dbraw/zinc/08/47/74/396084774.db2.gz XUYVPSKLVPHRKL-NSHDSACASA-N 1 2 306.395 0.862 50 0 DCAALO CN(C(=O)C[N@H+]1CCC[C@H]1Cn1cncn1)c1nccs1 ZINC000069601341 396084778 /nfs/dbraw/zinc/08/47/78/396084778.db2.gz XUYVPSKLVPHRKL-NSHDSACASA-N 1 2 306.395 0.862 50 0 DCAALO CCc1nc(CN(C)[C@H]2CC[N@H+](CCS(C)(=O)=O)C2)no1 ZINC000078891447 396256077 /nfs/dbraw/zinc/25/60/77/396256077.db2.gz QSZVHQLLOLTOCR-NSHDSACASA-N 1 2 316.427 0.183 50 0 DCAALO CCc1nc(CN(C)[C@H]2CC[N@@H+](CCS(C)(=O)=O)C2)no1 ZINC000078891447 396256079 /nfs/dbraw/zinc/25/60/79/396256079.db2.gz QSZVHQLLOLTOCR-NSHDSACASA-N 1 2 316.427 0.183 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@H+](CCS(C)(=O)=O)C2)no1 ZINC000078891442 396256163 /nfs/dbraw/zinc/25/61/63/396256163.db2.gz QSZVHQLLOLTOCR-LLVKDONJSA-N 1 2 316.427 0.183 50 0 DCAALO CCc1nc(CN(C)[C@@H]2CC[N@@H+](CCS(C)(=O)=O)C2)no1 ZINC000078891442 396256166 /nfs/dbraw/zinc/25/61/66/396256166.db2.gz QSZVHQLLOLTOCR-LLVKDONJSA-N 1 2 316.427 0.183 50 0 DCAALO CCc1noc(C[N@@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)n1 ZINC000078900169 396256835 /nfs/dbraw/zinc/25/68/35/396256835.db2.gz WGBMZAOPESAEEG-SECBINFHSA-N 1 2 304.354 0.834 50 0 DCAALO CCc1noc(C[N@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)n1 ZINC000078900169 396256837 /nfs/dbraw/zinc/25/68/37/396256837.db2.gz WGBMZAOPESAEEG-SECBINFHSA-N 1 2 304.354 0.834 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNS(=O)(=O)CCOc2ccccc2)C1 ZINC000289280438 396458108 /nfs/dbraw/zinc/45/81/08/396458108.db2.gz FLNLGZPKJSOTET-AWEZNQCLSA-N 1 2 314.407 0.315 50 0 DCAALO C[N@H+]1CCO[C@@H](CNS(=O)(=O)CCOc2ccccc2)C1 ZINC000289280438 396458110 /nfs/dbraw/zinc/45/81/10/396458110.db2.gz FLNLGZPKJSOTET-AWEZNQCLSA-N 1 2 314.407 0.315 50 0 DCAALO Cc1n[nH]cc1C[N@@H+](C)Cc1cnc(N2CCOCC2)nc1 ZINC000584891518 396633889 /nfs/dbraw/zinc/63/38/89/396633889.db2.gz ACTVMIOTWVTOQA-UHFFFAOYSA-N 1 2 302.382 0.977 50 0 DCAALO Cc1n[nH]cc1C[N@H+](C)Cc1cnc(N2CCOCC2)nc1 ZINC000584891518 396633891 /nfs/dbraw/zinc/63/38/91/396633891.db2.gz ACTVMIOTWVTOQA-UHFFFAOYSA-N 1 2 302.382 0.977 50 0 DCAALO CO[C@@H]1C[C@@H]2C(=O)N([C@@H]3CCN(c4cccc[nH+]4)C3)C(=O)N2C1 ZINC000328588527 285827827 /nfs/dbraw/zinc/82/78/27/285827827.db2.gz RZWOFHOICYXAAX-JHJVBQTASA-N 1 2 316.361 0.712 50 0 DCAALO CCn1cnc2c(c1=O)CC[N@@H+]([C@H]1CCN(C3CC3)C1=O)C2 ZINC000329177902 159070529 /nfs/dbraw/zinc/07/05/29/159070529.db2.gz MDMMJDCDLOTAQN-AWEZNQCLSA-N 1 2 302.378 0.385 50 0 DCAALO CCn1cnc2c(c1=O)CC[N@H+]([C@H]1CCN(C3CC3)C1=O)C2 ZINC000329177902 159070530 /nfs/dbraw/zinc/07/05/30/159070530.db2.gz MDMMJDCDLOTAQN-AWEZNQCLSA-N 1 2 302.378 0.385 50 0 DCAALO C[C@H](Cn1cncn1)NC(=O)N1C[C@@H]([NH+]2CCOCC2)C[C@H]1C ZINC000332811318 159214295 /nfs/dbraw/zinc/21/42/95/159214295.db2.gz LUFQARYKAYLRSV-MCIONIFRSA-N 1 2 322.413 0.171 50 0 DCAALO CN(C)S(=O)(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000027968544 415177029 /nfs/dbraw/zinc/17/70/29/415177029.db2.gz PADGFNOINLRALB-AWEZNQCLSA-N 1 2 313.423 0.283 50 0 DCAALO CN(C)S(=O)(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000027968544 415177038 /nfs/dbraw/zinc/17/70/38/415177038.db2.gz PADGFNOINLRALB-AWEZNQCLSA-N 1 2 313.423 0.283 50 0 DCAALO COC(=O)[C@@H]1CCCC[N@@H+]1CCn1nc2ccccn2c1=O ZINC000026910420 415169159 /nfs/dbraw/zinc/16/91/59/415169159.db2.gz UHOASVNRVAOVBJ-LBPRGKRZSA-N 1 2 304.350 0.524 50 0 DCAALO COC(=O)[C@@H]1CCCC[N@H+]1CCn1nc2ccccn2c1=O ZINC000026910420 415169164 /nfs/dbraw/zinc/16/91/64/415169164.db2.gz UHOASVNRVAOVBJ-LBPRGKRZSA-N 1 2 304.350 0.524 50 0 DCAALO Cc1cc(C(=O)NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)no1 ZINC000044916322 415232713 /nfs/dbraw/zinc/23/27/13/415232713.db2.gz HGQQYMZWOJBROP-JSGCOSHPSA-N 1 2 309.366 0.450 50 0 DCAALO C[C@@H]1C[NH+](CCNC(=O)N(C)Cc2cnn(C)c2)C[C@@H](C)O1 ZINC000044967785 415238406 /nfs/dbraw/zinc/23/84/06/415238406.db2.gz NIJKEKNTYVIJAA-CHWSQXEVSA-N 1 2 309.414 0.671 50 0 DCAALO C[C@H](C(=O)NCc1cc[nH+]c(N2CCCC2)c1)S(C)(=O)=O ZINC000044951784 415240440 /nfs/dbraw/zinc/24/04/40/415240440.db2.gz DVBWIQCHHMORJJ-LLVKDONJSA-N 1 2 311.407 0.731 50 0 DCAALO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)C2(S(C)(=O)=O)CC2)C1 ZINC000332169692 415279231 /nfs/dbraw/zinc/27/92/31/415279231.db2.gz SZMCALDXRZDPDU-LBPRGKRZSA-N 1 2 318.439 0.037 50 0 DCAALO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)C2(S(C)(=O)=O)CC2)C1 ZINC000332169692 415279239 /nfs/dbraw/zinc/27/92/39/415279239.db2.gz SZMCALDXRZDPDU-LBPRGKRZSA-N 1 2 318.439 0.037 50 0 DCAALO COC(=O)N[C@H]1C[C@@H](C(=O)NCc2ccccc2F)[N@H+](C)C1 ZINC000067674149 415378665 /nfs/dbraw/zinc/37/86/65/415378665.db2.gz FBPPNNXCNXINGG-AAEUAGOBSA-N 1 2 309.341 0.871 50 0 DCAALO COC(=O)N[C@H]1C[C@@H](C(=O)NCc2ccccc2F)[N@@H+](C)C1 ZINC000067674149 415378672 /nfs/dbraw/zinc/37/86/72/415378672.db2.gz FBPPNNXCNXINGG-AAEUAGOBSA-N 1 2 309.341 0.871 50 0 DCAALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1CCC(O)(CO)CC1 ZINC000067689362 415385162 /nfs/dbraw/zinc/38/51/62/415385162.db2.gz BRLBVAARJBYAOG-UHFFFAOYSA-N 1 2 320.389 0.227 50 0 DCAALO O=C(C[N@H+]1CCOc2ccccc2C1)N1CCC(O)(CO)CC1 ZINC000067689362 415385168 /nfs/dbraw/zinc/38/51/68/415385168.db2.gz BRLBVAARJBYAOG-UHFFFAOYSA-N 1 2 320.389 0.227 50 0 DCAALO CC[C@H]1CN(C(=O)c2nccnc2N)C[C@H]1[NH+]1CCOCC1 ZINC000084735961 415501307 /nfs/dbraw/zinc/50/13/07/415501307.db2.gz ZTWHLODCEUEELM-NWDGAFQWSA-N 1 2 305.382 0.242 50 0 DCAALO CS(=O)(=O)Cc1ccc(C(=O)N[C@H]2CCc3[nH+]ccn3C2)o1 ZINC000075581997 415445841 /nfs/dbraw/zinc/44/58/41/415445841.db2.gz PQWWNTWKWWUFDR-JTQLQIEISA-N 1 2 323.374 0.766 50 0 DCAALO O=C(C1=NO[C@@H](c2ccccc2)C1)N1CC[NH+](CCO)CC1 ZINC000075572760 415447062 /nfs/dbraw/zinc/44/70/62/415447062.db2.gz BDHXCRZRZLVYMZ-OAHLLOKOSA-N 1 2 303.362 0.641 50 0 DCAALO COc1ccccc1[C@@H]1C[C@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000075604820 415450209 /nfs/dbraw/zinc/45/02/09/415450209.db2.gz GDMAUJYSURMVPL-LSDHHAIUSA-N 1 2 304.390 0.935 50 0 DCAALO C[N@H+](CC(=O)N1CCOCC1)[C@@H]1CCc2ccccc2NC1=O ZINC000191914268 416292288 /nfs/dbraw/zinc/29/22/88/416292288.db2.gz FVHUOMDBAGGOOM-OAHLLOKOSA-N 1 2 317.389 0.731 50 0 DCAALO C[N@@H+](CC(=O)N1CCOCC1)[C@@H]1CCc2ccccc2NC1=O ZINC000191914268 416292289 /nfs/dbraw/zinc/29/22/89/416292289.db2.gz FVHUOMDBAGGOOM-OAHLLOKOSA-N 1 2 317.389 0.731 50 0 DCAALO Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000252517943 416334621 /nfs/dbraw/zinc/33/46/21/416334621.db2.gz VNKFGBHXSURZPN-UVBJJODRSA-N 1 2 320.437 0.757 50 0 DCAALO Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000252517943 416334622 /nfs/dbraw/zinc/33/46/22/416334622.db2.gz VNKFGBHXSURZPN-UVBJJODRSA-N 1 2 320.437 0.757 50 0 DCAALO CNC(=O)[C@H]1CCC[C@@H]1NC(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000331531437 416324247 /nfs/dbraw/zinc/32/42/47/416324247.db2.gz UHAYKSSNKRQPRF-STQMWFEESA-N 1 2 319.409 0.933 50 0 DCAALO O=C(c1cccc(F)c1)N1CC[NH+](C[C@H]2CCC(=O)N2)CC1 ZINC000241446957 416329966 /nfs/dbraw/zinc/32/99/66/416329966.db2.gz NPZHGNDTGQQWBJ-CQSZACIVSA-N 1 2 305.353 0.862 50 0 DCAALO CCN(CC[NH+]1CCOCC1)C(=O)Cc1c(C)nc(N)nc1C ZINC000244742310 416330963 /nfs/dbraw/zinc/33/09/63/416330963.db2.gz OFMPGIAXZANGHZ-UHFFFAOYSA-N 1 2 321.425 0.399 50 0 DCAALO CC(C)(C)CN1CCC[C@H]([NH+]2CCN(c3nc[nH]n3)CC2)C1=O ZINC000585116112 416518788 /nfs/dbraw/zinc/51/87/88/416518788.db2.gz HNTAXYXQSLYNTD-ZDUSSCGKSA-N 1 2 320.441 0.964 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(SC)cc1 ZINC000215800689 545937107 /nfs/dbraw/zinc/93/71/07/545937107.db2.gz SSXJBDIAXWJESR-CYBMUJFWSA-N 1 2 307.419 0.845 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(SC)cc1 ZINC000215800689 545937110 /nfs/dbraw/zinc/93/71/10/545937110.db2.gz SSXJBDIAXWJESR-CYBMUJFWSA-N 1 2 307.419 0.845 50 0 DCAALO COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(O)CC3)C2=O)cc1 ZINC000000081691 262527922 /nfs/dbraw/zinc/52/79/22/262527922.db2.gz LJBFDTPFUNHCGC-AWEZNQCLSA-N 1 2 304.346 0.784 50 0 DCAALO CC(=O)N1CCCN(C(=O)NCc2ccc[nH+]c2N(C)C)CC1 ZINC000048286769 276968601 /nfs/dbraw/zinc/96/86/01/276968601.db2.gz FMDFGFAXHBASSD-UHFFFAOYSA-N 1 2 319.409 0.911 50 0 DCAALO CN1CC(=O)N2CC[N@H+](C/C=C/c3ccc(F)cc3)C[C@@H]2C1=O ZINC000065454300 277022453 /nfs/dbraw/zinc/02/24/53/277022453.db2.gz AYKQJMCQMGOBPO-XYBNCVKDSA-N 1 2 317.364 0.824 50 0 DCAALO CN1CC(=O)N2CC[N@@H+](C/C=C/c3ccc(F)cc3)C[C@@H]2C1=O ZINC000065454300 277022454 /nfs/dbraw/zinc/02/24/54/277022454.db2.gz AYKQJMCQMGOBPO-XYBNCVKDSA-N 1 2 317.364 0.824 50 0 DCAALO CC(=O)NCC(=O)N(C)C[C@@H]1OCC[N@H+](C)[C@H]1c1ccccc1 ZINC000285437668 277026335 /nfs/dbraw/zinc/02/63/35/277026335.db2.gz PCXNPEFHZIZVMZ-RDJZCZTQSA-N 1 2 319.405 0.653 50 0 DCAALO CC(=O)NCC(=O)N(C)C[C@@H]1OCC[N@@H+](C)[C@H]1c1ccccc1 ZINC000285437668 277026337 /nfs/dbraw/zinc/02/63/37/277026337.db2.gz PCXNPEFHZIZVMZ-RDJZCZTQSA-N 1 2 319.405 0.653 50 0 DCAALO Cn1c2ccccc2nc(C(=O)N2CCc3[nH]c[nH+]c3C2)c1=O ZINC000095391614 279320833 /nfs/dbraw/zinc/32/08/33/279320833.db2.gz VFJWOCAUSODIKA-UHFFFAOYSA-N 1 2 309.329 0.855 50 0 DCAALO Cn1c2ccccc2nc(C(=O)N2CCc3[nH+]c[nH]c3C2)c1=O ZINC000095391614 279320837 /nfs/dbraw/zinc/32/08/37/279320837.db2.gz VFJWOCAUSODIKA-UHFFFAOYSA-N 1 2 309.329 0.855 50 0 DCAALO C[C@H](C(=O)N1CCC[N@H+](C[C@@H]2CCCO2)CC1)S(C)(=O)=O ZINC000044949535 298026600 /nfs/dbraw/zinc/02/66/00/298026600.db2.gz OGHHCHPEBOADQG-OLZOCXBDSA-N 1 2 318.439 0.133 50 0 DCAALO C[C@H](C(=O)N1CCC[N@@H+](C[C@@H]2CCCO2)CC1)S(C)(=O)=O ZINC000044949535 298026602 /nfs/dbraw/zinc/02/66/02/298026602.db2.gz OGHHCHPEBOADQG-OLZOCXBDSA-N 1 2 318.439 0.133 50 0 DCAALO O=S(=O)(NC1CCCC1)C1C[NH+](CCC2OCCO2)C1 ZINC000253431350 333771789 /nfs/dbraw/zinc/77/17/89/333771789.db2.gz RFNHSCULXNKRKA-UHFFFAOYSA-N 1 2 304.412 0.296 50 0 DCAALO COC[C@@H]1CCCN1S(=O)(=O)NCc1[nH+]ccn1C(C)C ZINC000534649962 334311346 /nfs/dbraw/zinc/31/13/46/334311346.db2.gz KNPONMPPUHGEDU-LBPRGKRZSA-N 1 2 316.427 0.909 50 0 DCAALO CN1CC[N@H+](C)[C@@H](CNC(=O)CCCN2CCCCC2=O)C1 ZINC000670447578 547094962 /nfs/dbraw/zinc/09/49/62/547094962.db2.gz ZBHYZPJOXMVUAR-AWEZNQCLSA-N 1 2 310.442 0.141 50 0 DCAALO CN1CC[N@@H+](C)[C@@H](CNC(=O)CCCN2CCCCC2=O)C1 ZINC000670447578 547094967 /nfs/dbraw/zinc/09/49/67/547094967.db2.gz ZBHYZPJOXMVUAR-AWEZNQCLSA-N 1 2 310.442 0.141 50 0 DCAALO Cc1[nH+]c2cc(CNC(=O)[C@@H]3CCS(=O)(=O)C3)ccc2n1C ZINC000670455617 547097588 /nfs/dbraw/zinc/09/75/88/547097588.db2.gz UVKXETUWLUUBQD-GFCCVEGCSA-N 1 2 321.402 0.933 50 0 DCAALO CN(C)[C@@H]1C[N@H+](Cc2ccc3nonc3c2)C[C@@H]1n1ccnn1 ZINC000685940192 548745859 /nfs/dbraw/zinc/74/58/59/548745859.db2.gz UAPLYEDXBKGXEE-CABCVRRESA-N 1 2 313.365 0.801 50 0 DCAALO CN(C)[C@@H]1C[N@@H+](Cc2ccc3nonc3c2)C[C@@H]1n1ccnn1 ZINC000685940192 548745865 /nfs/dbraw/zinc/74/58/65/548745865.db2.gz UAPLYEDXBKGXEE-CABCVRRESA-N 1 2 313.365 0.801 50 0 DCAALO O=C(N[C@H]1COC[C@H]1Oc1cn[nH]c1)c1ccc2[nH+]ccn2c1 ZINC000685942684 548748186 /nfs/dbraw/zinc/74/81/86/548748186.db2.gz UCIGNGDIYFIMFD-QWHCGFSZSA-N 1 2 313.317 0.634 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1ccccc1-n1ccnn1 ZINC000182202032 665749956 /nfs/dbraw/zinc/74/99/56/665749956.db2.gz QRMGPOGWIPSNQG-ZDUSSCGKSA-N 1 2 315.377 0.718 50 0 DCAALO C[C@H](C(=O)N1CCC(c2nnc[nH]2)CC1)N1CC[NH+](C)CC1 ZINC000426651995 661690297 /nfs/dbraw/zinc/69/02/97/661690297.db2.gz NEHIPDHEQMFYDG-GFCCVEGCSA-N 1 2 306.414 0.147 50 0 DCAALO CCOC(=O)N1CC[NH+](C[C@H](O)C[C@](C)(O)C2CC2)CC1 ZINC000863968801 667204180 /nfs/dbraw/zinc/20/41/80/667204180.db2.gz OJLBDQTVZUHHFW-HIFRSBDPSA-N 1 2 300.399 0.673 50 0 DCAALO CN(CCCC[NH+]1CCOCC1)S(=O)(=O)c1cn[nH]c1 ZINC000823725414 758268585 /nfs/dbraw/zinc/26/85/85/758268585.db2.gz INRNTDKEEHTUGL-UHFFFAOYSA-N 1 2 302.400 0.143 50 0 DCAALO CCCCOC(=O)CN1CCO[C@@H](C[NH+]2CCOCC2)C1 ZINC000952882706 768950193 /nfs/dbraw/zinc/95/01/93/768950193.db2.gz IPPSIKOIGLXJBQ-AWEZNQCLSA-N 1 2 300.399 0.363 50 0 DCAALO COc1cccnc1NC(=O)N[C@@H](C)[C@@H]1CN(C)CC[N@@H+]1C ZINC000952884302 768952879 /nfs/dbraw/zinc/95/28/79/768952879.db2.gz XHLHZKUCSLWLCT-RYUDHWBXSA-N 1 2 307.398 0.846 50 0 DCAALO COc1cccnc1NC(=O)N[C@@H](C)[C@@H]1CN(C)CC[N@H+]1C ZINC000952884302 768952883 /nfs/dbraw/zinc/95/28/83/768952883.db2.gz XHLHZKUCSLWLCT-RYUDHWBXSA-N 1 2 307.398 0.846 50 0 DCAALO CCn1cc[nH+]c1C1CCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1 ZINC000095501628 185375037 /nfs/dbraw/zinc/37/50/37/185375037.db2.gz WMMHDMDOSYJHQF-LLVKDONJSA-N 1 2 319.365 0.207 50 0 DCAALO CCc1nc(C[N@@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)no1 ZINC000078900656 185125711 /nfs/dbraw/zinc/12/57/11/185125711.db2.gz VIOMSKNUVQWZCC-SECBINFHSA-N 1 2 304.354 0.834 50 0 DCAALO CCc1nc(C[N@H+]2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)no1 ZINC000078900656 185125713 /nfs/dbraw/zinc/12/57/13/185125713.db2.gz VIOMSKNUVQWZCC-SECBINFHSA-N 1 2 304.354 0.834 50 0 DCAALO C[NH+](C)[C@@H](CNC(=O)[C@@H]1CCC(=O)N1)c1c(F)cccc1F ZINC000079363146 185167229 /nfs/dbraw/zinc/16/72/29/185167229.db2.gz OTBPEGPDEOGYOF-RYUDHWBXSA-N 1 2 311.332 0.962 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)CCOC(C)C)C2 ZINC000090168438 185284584 /nfs/dbraw/zinc/28/45/84/185284584.db2.gz BPIPNVIEVRQNFC-LBPRGKRZSA-N 1 2 301.412 0.851 50 0 DCAALO CCc1c(C)nn(CCNC(=O)c2cn3c(n2)C[NH2+]CC3)c1C ZINC000072121684 191040888 /nfs/dbraw/zinc/04/08/88/191040888.db2.gz WISPYPSXUPGWHF-UHFFFAOYSA-N 1 2 316.409 0.792 50 0 DCAALO CCCCc1[nH]c(C[N@@H+]2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)c[nH+]1 ZINC000072432427 191164970 /nfs/dbraw/zinc/16/49/70/191164970.db2.gz OIBCKVWPNWRXSM-XHDPSFHLSA-N 1 2 306.366 0.385 50 0 DCAALO CCCCc1[nH]c(C[N@H+]2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)c[nH+]1 ZINC000072432427 191164972 /nfs/dbraw/zinc/16/49/72/191164972.db2.gz OIBCKVWPNWRXSM-XHDPSFHLSA-N 1 2 306.366 0.385 50 0 DCAALO CCNC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2c[nH+]c[nH]2)C1 ZINC000072478452 191180196 /nfs/dbraw/zinc/18/01/96/191180196.db2.gz UVXCHGDTZSBUHE-GXTWGEPZSA-N 1 2 319.409 0.995 50 0 DCAALO CCNC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2c[nH]c[nH+]2)C1 ZINC000072478452 191180199 /nfs/dbraw/zinc/18/01/99/191180199.db2.gz UVXCHGDTZSBUHE-GXTWGEPZSA-N 1 2 319.409 0.995 50 0 DCAALO CCn1c(C[NH+]2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004453297 181110755 /nfs/dbraw/zinc/11/07/55/181110755.db2.gz FCYYJCLEODMHQG-UHFFFAOYSA-N 1 2 305.382 0.440 50 0 DCAALO O=C1C[C@H]([NH+]2CCN(c3nc4ccccc4s3)CC2)C(=O)N1 ZINC000004704081 181139814 /nfs/dbraw/zinc/13/98/14/181139814.db2.gz UWGCHUFCLBTXLT-NSHDSACASA-N 1 2 316.386 0.833 50 0 DCAALO CC(C)C(=O)NCC[N@H+](C)[C@H]1CCN(c2cnn(C)c2)C1=O ZINC000157656947 291229159 /nfs/dbraw/zinc/22/91/59/291229159.db2.gz CNURVWWNFOLRTP-ZDUSSCGKSA-N 1 2 307.398 0.229 50 0 DCAALO CC(C)C(=O)NCC[N@@H+](C)[C@H]1CCN(c2cnn(C)c2)C1=O ZINC000157656947 291229161 /nfs/dbraw/zinc/22/91/61/291229161.db2.gz CNURVWWNFOLRTP-ZDUSSCGKSA-N 1 2 307.398 0.229 50 0 DCAALO O=C(Cn1cc[nH+]c1)NCCn1c(=O)[nH]c2ccsc2c1=O ZINC000238859159 238157232 /nfs/dbraw/zinc/15/72/32/238157232.db2.gz KIUKAFNGZQLLGP-UHFFFAOYSA-N 1 2 319.346 0.177 50 0 DCAALO CC[C@H](C(=O)N1CC[NH+](CCn2cncn2)CC1)n1cccn1 ZINC000244873306 202505642 /nfs/dbraw/zinc/50/56/42/202505642.db2.gz WNWAJUTWAPAGPK-CQSZACIVSA-N 1 2 317.397 0.270 50 0 DCAALO COc1ccccc1OC[C@@H](O)C[NH+]1CCN(CCO)CC1 ZINC000020819605 182247863 /nfs/dbraw/zinc/24/78/63/182247863.db2.gz IJWOTKAOBJCXNC-AWEZNQCLSA-N 1 2 310.394 0.045 50 0 DCAALO Cc1nn(C)c(C)c1NC(=O)C(=O)NCCCn1cc[nH+]c1 ZINC000040266583 183049459 /nfs/dbraw/zinc/04/94/59/183049459.db2.gz NPVPZLHCKHSICU-UHFFFAOYSA-N 1 2 304.354 0.378 50 0 DCAALO CN1N=C(C(=O)N2CC[NH+](Cc3ccccn3)CC2)CCC1=O ZINC000040474124 183074469 /nfs/dbraw/zinc/07/44/69/183074469.db2.gz TYOCIVDVNLMQHL-UHFFFAOYSA-N 1 2 315.377 0.334 50 0 DCAALO C[C@H]1C[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)C[C@H](C)O1 ZINC000040489985 183079692 /nfs/dbraw/zinc/07/96/92/183079692.db2.gz VVASZPPLXPTWMY-RYUDHWBXSA-N 1 2 303.362 0.799 50 0 DCAALO CC(C)[C@H](CNS(=O)(=O)c1cnn(C)c1)[NH+]1CCOCC1 ZINC000040528097 183093375 /nfs/dbraw/zinc/09/33/75/183093375.db2.gz FHMQBXWFOJSZDJ-ZDUSSCGKSA-N 1 2 316.427 0.055 50 0 DCAALO C[C@@H]1CN(C[C@@H](O)C[N@@H+]2CCc3cncnc3C2)C[C@@H](C)O1 ZINC000106666164 194242456 /nfs/dbraw/zinc/24/24/56/194242456.db2.gz LGNGDBSFWFBMTA-NFAWXSAZSA-N 1 2 306.410 0.305 50 0 DCAALO C[C@@H]1CN(C[C@@H](O)C[N@H+]2CCc3cncnc3C2)C[C@@H](C)O1 ZINC000106666164 194242457 /nfs/dbraw/zinc/24/24/57/194242457.db2.gz LGNGDBSFWFBMTA-NFAWXSAZSA-N 1 2 306.410 0.305 50 0 DCAALO C[N@H+](Cc1ccn(-c2ccccc2)n1)Cc1cc(=O)[nH]c(=O)[nH]1 ZINC000058265287 184095695 /nfs/dbraw/zinc/09/56/95/184095695.db2.gz QEPPSXRODAKRSU-UHFFFAOYSA-N 1 2 311.345 0.881 50 0 DCAALO C[N@@H+](Cc1ccn(-c2ccccc2)n1)Cc1cc(=O)[nH]c(=O)[nH]1 ZINC000058265287 184095696 /nfs/dbraw/zinc/09/56/96/184095696.db2.gz QEPPSXRODAKRSU-UHFFFAOYSA-N 1 2 311.345 0.881 50 0 DCAALO NC(=O)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000058392463 184111688 /nfs/dbraw/zinc/11/16/88/184111688.db2.gz XDEZAPKHKXKXKS-UHFFFAOYSA-N 1 2 302.334 0.567 50 0 DCAALO CCNC(=O)NC(=O)C[N@H+](CCC1CCCCC1)CC(N)=O ZINC000065605083 184371467 /nfs/dbraw/zinc/37/14/67/184371467.db2.gz IOJIQFCMRUECHU-UHFFFAOYSA-N 1 2 312.414 0.590 50 0 DCAALO CCNC(=O)NC(=O)C[N@@H+](CCC1CCCCC1)CC(N)=O ZINC000065605083 184371468 /nfs/dbraw/zinc/37/14/68/184371468.db2.gz IOJIQFCMRUECHU-UHFFFAOYSA-N 1 2 312.414 0.590 50 0 DCAALO C[C@H](O)[C@H]1CCCCN1S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000408243125 299544325 /nfs/dbraw/zinc/54/43/25/299544325.db2.gz CLGKSMKJDPLGPZ-UONOGXRCSA-N 1 2 320.455 0.274 50 0 DCAALO Cn1ccc(C(=O)N2CC[C@H]([N@H+](C)Cc3nccc(N)n3)C2)c1 ZINC000275823354 130392323 /nfs/dbraw/zinc/39/23/23/130392323.db2.gz WFMBOPMHQSIXKF-ZDUSSCGKSA-N 1 2 314.393 0.744 50 0 DCAALO Cn1ccc(C(=O)N2CC[C@H]([N@@H+](C)Cc3nccc(N)n3)C2)c1 ZINC000275823354 130392326 /nfs/dbraw/zinc/39/23/26/130392326.db2.gz WFMBOPMHQSIXKF-ZDUSSCGKSA-N 1 2 314.393 0.744 50 0 DCAALO CN(C)c1nc(N)nc(CSc2[nH+]cnc3c2cnn3C)n1 ZINC000011685677 395686889 /nfs/dbraw/zinc/68/68/89/395686889.db2.gz IQNVXXLHCVXJOU-UHFFFAOYSA-N 1 2 317.382 0.489 50 0 DCAALO CS(=O)(=O)NC1CC[NH+](Cc2cn3ccccc3n2)CC1 ZINC000012531923 395687703 /nfs/dbraw/zinc/68/77/03/395687703.db2.gz ZLZLBHFCZMZXKN-UHFFFAOYSA-N 1 2 308.407 0.848 50 0 DCAALO Cc1ccccc1N1CC[NH+](CC(=O)N2CCNC2=O)CC1 ZINC000013062113 395688490 /nfs/dbraw/zinc/68/84/90/395688490.db2.gz WYRYWVSULRVDER-UHFFFAOYSA-N 1 2 302.378 0.669 50 0 DCAALO COC(=O)c1nnn(-c2nonc2N)c1C[NH+]1CCC(C)CC1 ZINC000000051814 395679654 /nfs/dbraw/zinc/67/96/54/395679654.db2.gz CFKCOWSKGMZMFT-UHFFFAOYSA-N 1 2 321.341 0.251 50 0 DCAALO COc1ccc([C@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)cc1OC ZINC000000071345 395679720 /nfs/dbraw/zinc/67/97/20/395679720.db2.gz WPQJIIWUXNZJLN-ZDUSSCGKSA-N 1 2 315.333 0.722 50 0 DCAALO O=C(CN1CC[NH+](C[C@@H](O)c2ccco2)CC1)N1CCCC1 ZINC000085436877 395700392 /nfs/dbraw/zinc/70/03/92/395700392.db2.gz GPNDMUWPKWWCIW-CQSZACIVSA-N 1 2 307.394 0.553 50 0 DCAALO C[C@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000085467186 395700836 /nfs/dbraw/zinc/70/08/36/395700836.db2.gz SYGOHHVGPGTGGU-NSHDSACASA-N 1 2 302.371 0.513 50 0 DCAALO O=S(=O)(Cc1ccccc1)N1CC[NH+](C[C@H](O)C2CC2)CC1 ZINC000085467003 395701190 /nfs/dbraw/zinc/70/11/90/395701190.db2.gz WLXYPXIGJUKUIA-INIZCTEOSA-N 1 2 324.446 0.905 50 0 DCAALO CCc1nnc([C@@H]2C[N@H+](Cc3ccn(C)c(=O)c3)CCO2)[nH]1 ZINC000089289844 395710213 /nfs/dbraw/zinc/71/02/13/395710213.db2.gz HXNTWXYHPBGDBS-LBPRGKRZSA-N 1 2 303.366 0.639 50 0 DCAALO CCc1nnc([C@@H]2C[N@@H+](Cc3ccn(C)c(=O)c3)CCO2)[nH]1 ZINC000089289844 395710215 /nfs/dbraw/zinc/71/02/15/395710215.db2.gz HXNTWXYHPBGDBS-LBPRGKRZSA-N 1 2 303.366 0.639 50 0 DCAALO CCc1nc([C@@H]2C[N@H+](Cc3ccn(C)c(=O)c3)CCO2)n[nH]1 ZINC000089289844 395710216 /nfs/dbraw/zinc/71/02/16/395710216.db2.gz HXNTWXYHPBGDBS-LBPRGKRZSA-N 1 2 303.366 0.639 50 0 DCAALO CCc1nc([C@@H]2C[N@@H+](Cc3ccn(C)c(=O)c3)CCO2)n[nH]1 ZINC000089289844 395710218 /nfs/dbraw/zinc/71/02/18/395710218.db2.gz HXNTWXYHPBGDBS-LBPRGKRZSA-N 1 2 303.366 0.639 50 0 DCAALO Cc1cnc(C[N@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)cn1 ZINC000089702249 395714274 /nfs/dbraw/zinc/71/42/74/395714274.db2.gz GNRPRRTZADIQGD-HNNXBMFYSA-N 1 2 303.366 0.690 50 0 DCAALO Cc1cnc(C[N@@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)cn1 ZINC000089702249 395714276 /nfs/dbraw/zinc/71/42/76/395714276.db2.gz GNRPRRTZADIQGD-HNNXBMFYSA-N 1 2 303.366 0.690 50 0 DCAALO CC[NH+]1CCN(S(=O)(=O)c2c[nH]c(C(=O)OC)c2)CC1 ZINC000036146005 395722249 /nfs/dbraw/zinc/72/22/49/395722249.db2.gz NSWZJIWMJDNAMK-UHFFFAOYSA-N 1 2 301.368 0.128 50 0 DCAALO C[C@@H](C(=O)NCc1ccc(N2CCOCC2)[nH+]c1)n1cncn1 ZINC000027585458 395695338 /nfs/dbraw/zinc/69/53/38/395695338.db2.gz BPLUSLPEJASNAS-LBPRGKRZSA-N 1 2 316.365 0.387 50 0 DCAALO C[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CC[NH+](C)CC1 ZINC000027976250 395695572 /nfs/dbraw/zinc/69/55/72/395695572.db2.gz DIAOZQJGXAHPRX-GFCCVEGCSA-N 1 2 316.365 0.204 50 0 DCAALO O=C(NCCn1cc[nH+]c1)N[C@H]1CCCN(c2ncccn2)C1 ZINC000043311522 395752749 /nfs/dbraw/zinc/75/27/49/395752749.db2.gz SWTMWBZUDFHZJU-ZDUSSCGKSA-N 1 2 315.381 0.641 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(c2ncnc3c2cnn3C)CC1 ZINC000097200729 395756005 /nfs/dbraw/zinc/75/60/05/395756005.db2.gz OSDCSAYLRQDGSK-UHFFFAOYSA-N 1 2 312.381 0.419 50 0 DCAALO O=C(CN1CCn2cc[nH+]c2C1)NCCOc1ccccc1 ZINC000097201595 395756039 /nfs/dbraw/zinc/75/60/39/395756039.db2.gz DGCJBBSFGANERW-UHFFFAOYSA-N 1 2 300.362 0.894 50 0 DCAALO O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc(C[NH+]2CCCC2)o1 ZINC000097514459 395758539 /nfs/dbraw/zinc/75/85/39/395758539.db2.gz LXDJZFMSZJTNFA-LLVKDONJSA-N 1 2 310.375 0.916 50 0 DCAALO CCOCC(=O)N1CCC(C(=O)N(C)Cc2[nH]cc(C)[nH+]2)CC1 ZINC000221439289 395851435 /nfs/dbraw/zinc/85/14/35/395851435.db2.gz SFHMXCFPQVMWPG-UHFFFAOYSA-N 1 2 322.409 0.952 50 0 DCAALO CC(C)Cn1c[nH+]cc1CNC(=O)[C@@H](C)NS(C)(=O)=O ZINC000223086134 395854336 /nfs/dbraw/zinc/85/43/36/395854336.db2.gz BFMYWTMXAJVAHF-SNVBAGLBSA-N 1 2 302.400 0.093 50 0 DCAALO O=C(CN1C(=O)CNC1=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000126181327 395910268 /nfs/dbraw/zinc/91/02/68/395910268.db2.gz NKTZMOQPEAKLQD-UHFFFAOYSA-N 1 2 313.317 0.040 50 0 DCAALO CCCCN(C)S(=O)(=O)NCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000229563126 395875434 /nfs/dbraw/zinc/87/54/34/395875434.db2.gz JCPBSDXWJACFMH-STQMWFEESA-N 1 2 307.460 0.662 50 0 DCAALO Cc1cnc(CNc2cc(N3CCOCC3)nc(N)[nH+]2)cn1 ZINC000065371103 395992900 /nfs/dbraw/zinc/99/29/00/395992900.db2.gz DEFGQHDJJAAVHH-UHFFFAOYSA-N 1 2 301.354 0.606 50 0 DCAALO Cc1cnc(CNc2cc(N3CCOCC3)[nH+]c(N)n2)cn1 ZINC000065371103 395992904 /nfs/dbraw/zinc/99/29/04/395992904.db2.gz DEFGQHDJJAAVHH-UHFFFAOYSA-N 1 2 301.354 0.606 50 0 DCAALO CNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2[nH]cc[nH+]2)o1 ZINC000253422963 396028109 /nfs/dbraw/zinc/02/81/09/396028109.db2.gz MKGPEGSCCUGDNR-SECBINFHSA-N 1 2 324.362 0.888 50 0 DCAALO CCc1n[nH]c2c1C[N@H+](CCn1c(=O)cc(C)[nH]c1=O)CC2 ZINC000253537202 396030464 /nfs/dbraw/zinc/03/04/64/396030464.db2.gz BKJVYOGWSFSJPQ-UHFFFAOYSA-N 1 2 303.366 0.601 50 0 DCAALO CCc1n[nH]c2c1C[N@@H+](CCn1c(=O)cc(C)[nH]c1=O)CC2 ZINC000253537202 396030467 /nfs/dbraw/zinc/03/04/67/396030467.db2.gz BKJVYOGWSFSJPQ-UHFFFAOYSA-N 1 2 303.366 0.601 50 0 DCAALO CCc1[nH]nc2c1C[N@H+](CCn1c(=O)cc(C)[nH]c1=O)CC2 ZINC000253537202 396030470 /nfs/dbraw/zinc/03/04/70/396030470.db2.gz BKJVYOGWSFSJPQ-UHFFFAOYSA-N 1 2 303.366 0.601 50 0 DCAALO CCc1[nH]nc2c1C[N@@H+](CCn1c(=O)cc(C)[nH]c1=O)CC2 ZINC000253537202 396030472 /nfs/dbraw/zinc/03/04/72/396030472.db2.gz BKJVYOGWSFSJPQ-UHFFFAOYSA-N 1 2 303.366 0.601 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1 ZINC000069809287 396090937 /nfs/dbraw/zinc/09/09/37/396090937.db2.gz UNETVDKQPLZTRC-LSDHHAIUSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1 ZINC000069809287 396090941 /nfs/dbraw/zinc/09/09/41/396090941.db2.gz UNETVDKQPLZTRC-LSDHHAIUSA-N 1 2 306.341 0.852 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000071881950 396122576 /nfs/dbraw/zinc/12/25/76/396122576.db2.gz YDIIWEPDQZPVLI-HNNXBMFYSA-N 1 2 310.369 0.981 50 0 DCAALO CC(C)=CC(=O)N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000071893416 396123398 /nfs/dbraw/zinc/12/33/98/396123398.db2.gz OBYFHBSEYKCHDS-CQSZACIVSA-N 1 2 309.410 0.344 50 0 DCAALO C[C@@H](Cn1cccn1)NC(=O)NCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000069350708 396075800 /nfs/dbraw/zinc/07/58/00/396075800.db2.gz DHERFWYMDYXRHB-MELADBBJSA-N 1 2 309.414 0.680 50 0 DCAALO C[C@@H](Cn1cccn1)NC(=O)NCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000069350708 396075802 /nfs/dbraw/zinc/07/58/02/396075802.db2.gz DHERFWYMDYXRHB-MELADBBJSA-N 1 2 309.414 0.680 50 0 DCAALO C[C@@H]1CN(C[C@H](O)C[N@@H+]2CCc3cncnc3C2)C[C@H](C)O1 ZINC000069626598 396085266 /nfs/dbraw/zinc/08/52/66/396085266.db2.gz LGNGDBSFWFBMTA-VNHYZAJKSA-N 1 2 306.410 0.305 50 0 DCAALO C[C@@H]1CN(C[C@H](O)C[N@H+]2CCc3cncnc3C2)C[C@H](C)O1 ZINC000069626598 396085268 /nfs/dbraw/zinc/08/52/68/396085268.db2.gz LGNGDBSFWFBMTA-VNHYZAJKSA-N 1 2 306.410 0.305 50 0 DCAALO CCCCn1nnnc1C[NH+]1CCC(N2CCN(C)C2=O)CC1 ZINC000075604054 396182362 /nfs/dbraw/zinc/18/23/62/396182362.db2.gz IXNHOYSEUFGZFA-UHFFFAOYSA-N 1 2 321.429 0.805 50 0 DCAALO CC[C@@H](CO)[NH+]1CCN(c2ccccc2S(C)(=O)=O)CC1 ZINC000078524582 396246605 /nfs/dbraw/zinc/24/66/05/396246605.db2.gz FLCDPWFLFUHKGV-ZDUSSCGKSA-N 1 2 312.435 0.983 50 0 DCAALO Cn1ccc(C[N@@H+]2CCO[C@@H](CNc3cccnn3)C2)cc1=O ZINC000078893467 396257057 /nfs/dbraw/zinc/25/70/57/396257057.db2.gz VVVWDGKZFOUNAZ-AWEZNQCLSA-N 1 2 315.377 0.488 50 0 DCAALO Cn1ccc(C[N@H+]2CCO[C@@H](CNc3cccnn3)C2)cc1=O ZINC000078893467 396257061 /nfs/dbraw/zinc/25/70/61/396257061.db2.gz VVVWDGKZFOUNAZ-AWEZNQCLSA-N 1 2 315.377 0.488 50 0 DCAALO Cc1c[nH]c(CN2CCN(S(=O)(=O)N3CCCC3)CC2)[nH+]1 ZINC000584889146 396633234 /nfs/dbraw/zinc/63/32/34/396633234.db2.gz FUKXQRVYIVUJCI-UHFFFAOYSA-N 1 2 313.427 0.176 50 0 DCAALO O=C(CN1CC[NH+](C[C@@H](O)c2ccc(F)cc2)CC1)NC1CC1 ZINC000025300969 415162975 /nfs/dbraw/zinc/16/29/75/415162975.db2.gz HJKNGAWOGKZWLS-MRXNPFEDSA-N 1 2 321.396 0.755 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)[C@H]1CCCCN1S(C)(=O)=O ZINC000042535755 415209785 /nfs/dbraw/zinc/20/97/85/415209785.db2.gz JESBOMOVLKLFAM-VXGBXAGGSA-N 1 2 314.411 0.202 50 0 DCAALO O=C(c1ccc2c(c1)OCCCO2)N1CC[NH+](CCO)CC1 ZINC000075572105 415445737 /nfs/dbraw/zinc/44/57/37/415445737.db2.gz VZCDOWWMKKSGBZ-UHFFFAOYSA-N 1 2 306.362 0.598 50 0 DCAALO CC[C@H]1CN(C(=O)c2ccc(OC)nn2)C[C@@H]1[NH+]1CCOCC1 ZINC000084736083 415502477 /nfs/dbraw/zinc/50/24/77/415502477.db2.gz URICKAZSSNCIFF-JSGCOSHPSA-N 1 2 320.393 0.668 50 0 DCAALO Cc1nnnn1[C@@H](C(=O)N1CCc2[nH]c[nH+]c2C1)c1ccccc1 ZINC000095357689 415555155 /nfs/dbraw/zinc/55/51/55/415555155.db2.gz SOVCKDBBDDUXHN-OAHLLOKOSA-N 1 2 323.360 0.879 50 0 DCAALO Cc1nnnn1[C@@H](C(=O)N1CCc2[nH+]c[nH]c2C1)c1ccccc1 ZINC000095357689 415555162 /nfs/dbraw/zinc/55/51/62/415555162.db2.gz SOVCKDBBDDUXHN-OAHLLOKOSA-N 1 2 323.360 0.879 50 0 DCAALO O=C(N[C@H]1C=CS(=O)(=O)C1)C1CC[NH+](Cc2ccco2)CC1 ZINC000095363927 415555779 /nfs/dbraw/zinc/55/57/79/415555779.db2.gz UGRFQZPYDICCFP-ZDUSSCGKSA-N 1 2 324.402 0.919 50 0 DCAALO C/C=C/C=C\C(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000096102349 415577863 /nfs/dbraw/zinc/57/78/63/415577863.db2.gz RICRYDUYPCCOKB-AEBZXZCJSA-N 1 2 321.421 0.510 50 0 DCAALO O=C([C@H]1CCCO1)N1CC[NH+](C[C@H]2CC3(CCC3)C(=O)O2)CC1 ZINC000191921264 416291939 /nfs/dbraw/zinc/29/19/39/416291939.db2.gz OTIFYJNIRIRHOZ-ZIAGYGMSSA-N 1 2 322.405 0.795 50 0 DCAALO CO[C@H]1C[N@@H+](C)C[C@@H]1NS(=O)(=O)c1cc(C)ccc1F ZINC000534590281 334294105 /nfs/dbraw/zinc/29/41/05/334294105.db2.gz TXKIWYITGFQCJH-RYUDHWBXSA-N 1 2 302.371 0.741 50 0 DCAALO Cn1cc[nH+]c1[C@@H](NC(=O)NC1(C(N)=O)CCCC1)C1CC1 ZINC000534652055 334312349 /nfs/dbraw/zinc/31/23/49/334312349.db2.gz RSYFHWBLXRFINJ-NSHDSACASA-N 1 2 305.382 0.969 50 0 DCAALO O[C@H]1CN(c2cc(C(F)(F)F)ccn2)C[C@@H]1[NH+]1CCOCC1 ZINC000670433985 547087932 /nfs/dbraw/zinc/08/79/32/547087932.db2.gz UKHNWUQPTKCJML-RYUDHWBXSA-N 1 2 317.311 0.982 50 0 DCAALO C[C@H](CNC(=O)c1ccccc1-n1ccnn1)[NH+]1CCOCC1 ZINC000182109996 665729932 /nfs/dbraw/zinc/72/99/32/665729932.db2.gz OASDMTSPRWHWTQ-CYBMUJFWSA-N 1 2 315.377 0.718 50 0 DCAALO CC[C@@H](CO)Nc1cc(N2C[C@@H](OC)C[C@H]2COC)nc[nH+]1 ZINC000871100757 664725259 /nfs/dbraw/zinc/72/52/59/664725259.db2.gz APETZKYRFKNMNV-AVGNSLFASA-N 1 2 310.398 0.900 50 0 DCAALO CC[C@@H](CO)Nc1cc(N2C[C@@H](OC)C[C@H]2COC)[nH+]cn1 ZINC000871100757 664725260 /nfs/dbraw/zinc/72/52/60/664725260.db2.gz APETZKYRFKNMNV-AVGNSLFASA-N 1 2 310.398 0.900 50 0 DCAALO Cc1[nH]c(CN(CCO)C(=O)c2ccc(N(C)C)nc2)c[nH+]1 ZINC001704309973 1179969723 /nfs/dbraw/zinc/96/97/23/1179969723.db2.gz UPZWOTDZNQPBLM-UHFFFAOYSA-N 1 2 303.366 0.814 50 0 DCAALO Cc1[nH]cc(CN(CCO)C(=O)c2ccc(N(C)C)nc2)[nH+]1 ZINC001704309973 1179969725 /nfs/dbraw/zinc/96/97/25/1179969725.db2.gz UPZWOTDZNQPBLM-UHFFFAOYSA-N 1 2 303.366 0.814 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2cc(F)c(F)c(F)c2F)[C@@H](CO)C1 ZINC000585127668 766289814 /nfs/dbraw/zinc/28/98/14/766289814.db2.gz GSPDVQZFAKEDQS-SSDOTTSWSA-N 1 2 306.259 0.992 50 0 DCAALO C[N@H+]1CCN(C(=O)c2cc(F)c(F)c(F)c2F)[C@@H](CO)C1 ZINC000585127668 766289815 /nfs/dbraw/zinc/28/98/15/766289815.db2.gz GSPDVQZFAKEDQS-SSDOTTSWSA-N 1 2 306.259 0.992 50 0 DCAALO Cc1ccc(OCCC(=O)N[C@H]2CCC[N@H+](CC(N)=O)C2)cc1 ZINC000095396528 185353030 /nfs/dbraw/zinc/35/30/30/185353030.db2.gz RNMSWVIKPFCRMS-AWEZNQCLSA-N 1 2 319.405 0.830 50 0 DCAALO Cc1ccc(OCCC(=O)N[C@H]2CCC[N@@H+](CC(N)=O)C2)cc1 ZINC000095396528 185353031 /nfs/dbraw/zinc/35/30/31/185353031.db2.gz RNMSWVIKPFCRMS-AWEZNQCLSA-N 1 2 319.405 0.830 50 0 DCAALO CN(C)c1nnc(SCC(=O)N2CC[NH+](C)CC2)s1 ZINC000095394129 185352180 /nfs/dbraw/zinc/35/21/80/185352180.db2.gz UAOPRNSWANXCIR-UHFFFAOYSA-N 1 2 301.441 0.470 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)COc2cccc(F)c2)CC1 ZINC000071829380 191031755 /nfs/dbraw/zinc/03/17/55/191031755.db2.gz AVXQIENKHBMSFR-UHFFFAOYSA-N 1 2 309.341 0.224 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)COc2cccc(F)c2)CC1 ZINC000071829380 191031758 /nfs/dbraw/zinc/03/17/58/191031758.db2.gz AVXQIENKHBMSFR-UHFFFAOYSA-N 1 2 309.341 0.224 50 0 DCAALO Cc1nnnn1[C@@H](C(=O)N1CCn2c[nH+]cc2C1)c1ccccc1 ZINC000072144349 191051957 /nfs/dbraw/zinc/05/19/57/191051957.db2.gz QVLSYSNJPJEMRY-OAHLLOKOSA-N 1 2 323.360 0.810 50 0 DCAALO Cc1n[nH]c(C)c1CCN(C)C(=O)c1cn2c(n1)C[NH2+]CC2 ZINC000072165457 191065016 /nfs/dbraw/zinc/06/50/16/191065016.db2.gz FTOKVBLASPOZND-UHFFFAOYSA-N 1 2 302.382 0.641 50 0 DCAALO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cccs1 ZINC000072288532 191107231 /nfs/dbraw/zinc/10/72/31/191107231.db2.gz ZUHFFCRMXJXYGW-LBPRGKRZSA-N 1 2 323.418 0.411 50 0 DCAALO NC(=O)N1CCC[C@@H](C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)C1 ZINC000072411325 191153890 /nfs/dbraw/zinc/15/38/90/191153890.db2.gz MJPFMEGXFRZJBW-GFCCVEGCSA-N 1 2 305.382 0.906 50 0 DCAALO Cc1cccnc1C[NH+]1CCN(C(=O)CCn2cnnn2)CC1 ZINC000072454094 191171756 /nfs/dbraw/zinc/17/17/56/191171756.db2.gz QJVAFKCPRZOLLM-UHFFFAOYSA-N 1 2 315.381 0.111 50 0 DCAALO CCn1ncnc1C[NH+]1CCC([C@@H](O)c2nccn2C)CC1 ZINC000193441566 201051554 /nfs/dbraw/zinc/05/15/54/201051554.db2.gz PDCODZWBXLUFKA-CQSZACIVSA-N 1 2 304.398 0.977 50 0 DCAALO CCCNC(=O)C[N@H+](C)CC(=O)NCc1ccc(OC)cc1 ZINC000006650721 181365287 /nfs/dbraw/zinc/36/52/87/181365287.db2.gz YYKNGOMEDLIBIS-UHFFFAOYSA-N 1 2 307.394 0.769 50 0 DCAALO CCCNC(=O)C[N@@H+](C)CC(=O)NCc1ccc(OC)cc1 ZINC000006650721 181365289 /nfs/dbraw/zinc/36/52/89/181365289.db2.gz YYKNGOMEDLIBIS-UHFFFAOYSA-N 1 2 307.394 0.769 50 0 DCAALO Cc1nc(N2CCCC2)ncc1C(=O)NCC[NH+]1CCOCC1 ZINC000021637755 182281492 /nfs/dbraw/zinc/28/14/92/182281492.db2.gz WRIRRNJFJJBDIP-UHFFFAOYSA-N 1 2 319.409 0.447 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000042536247 183282236 /nfs/dbraw/zinc/28/22/36/183282236.db2.gz ASXWVLPQBPUIDP-NWDGAFQWSA-N 1 2 314.411 0.059 50 0 DCAALO CC(C)[N@H+](CC(N)=O)CC(=O)NCCOc1ccc(F)cc1 ZINC000051966469 183844200 /nfs/dbraw/zinc/84/42/00/183844200.db2.gz QVOTWVNORLLKBV-UHFFFAOYSA-N 1 2 311.357 0.516 50 0 DCAALO CC(C)[N@@H+](CC(N)=O)CC(=O)NCCOc1ccc(F)cc1 ZINC000051966469 183844201 /nfs/dbraw/zinc/84/42/01/183844201.db2.gz QVOTWVNORLLKBV-UHFFFAOYSA-N 1 2 311.357 0.516 50 0 DCAALO O=S(=O)(Cc1ccc(F)cc1)NCCC[NH+]1CCOCC1 ZINC000058323387 184104709 /nfs/dbraw/zinc/10/47/09/184104709.db2.gz MVQHVEJQFFJWKB-UHFFFAOYSA-N 1 2 316.398 0.967 50 0 DCAALO C[N@@H+]1CCCn2nc(C(=O)NC[C@H](O)c3cccnc3)cc2C1 ZINC000065407157 184338905 /nfs/dbraw/zinc/33/89/05/184338905.db2.gz JZIGYZSDUSITSJ-HNNXBMFYSA-N 1 2 315.377 0.577 50 0 DCAALO C[N@H+]1CCCn2nc(C(=O)NC[C@H](O)c3cccnc3)cc2C1 ZINC000065407157 184338906 /nfs/dbraw/zinc/33/89/06/184338906.db2.gz JZIGYZSDUSITSJ-HNNXBMFYSA-N 1 2 315.377 0.577 50 0 DCAALO COCCNC(=O)C[N@H+](C)Cc1nc2ccccc2[nH]c1=O ZINC000065458189 184348448 /nfs/dbraw/zinc/34/84/48/184348448.db2.gz HPZOOMZLKGLBCV-UHFFFAOYSA-N 1 2 304.350 0.118 50 0 DCAALO COCCNC(=O)C[N@@H+](C)Cc1nc2ccccc2[nH]c1=O ZINC000065458189 184348450 /nfs/dbraw/zinc/34/84/50/184348450.db2.gz HPZOOMZLKGLBCV-UHFFFAOYSA-N 1 2 304.350 0.118 50 0 DCAALO Cc1cc(C)n2nc(C(=O)N[C@H]3CCc4[nH+]ccn4C3)nc2n1 ZINC000065463169 184349587 /nfs/dbraw/zinc/34/95/87/184349587.db2.gz DDOBGYVCVRVSMU-NSHDSACASA-N 1 2 311.349 0.682 50 0 DCAALO CCN(CC)C(=O)N1CC[NH+](CCCNS(C)(=O)=O)CC1 ZINC000065539424 184362828 /nfs/dbraw/zinc/36/28/28/184362828.db2.gz OOMYZHNZFCFZAO-UHFFFAOYSA-N 1 2 320.459 0.005 50 0 DCAALO CN(Cc1n[nH]c(=O)[nH]1)C(=O)Cc1cccc(OCC[NH3+])c1 ZINC000426712577 257243517 /nfs/dbraw/zinc/24/35/17/257243517.db2.gz FGMVQCDTNBGLOJ-UHFFFAOYSA-N 1 2 305.338 0.049 50 0 DCAALO Cc1cc2nc(CSc3nnc(C[NH3+])n3C)cc(=O)n2[nH]1 ZINC000426615103 257245535 /nfs/dbraw/zinc/24/55/35/257245535.db2.gz IUDPESYGUFVMRO-UHFFFAOYSA-N 1 2 305.367 0.211 50 0 DCAALO Cc1ccc(OC[C@@H](O)C[N@@H+](C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008852725 395685003 /nfs/dbraw/zinc/68/50/03/395685003.db2.gz PFVAYWOZNQFHPX-KGLIPLIRSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1ccc(OC[C@@H](O)C[N@H+](C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008852725 395685004 /nfs/dbraw/zinc/68/50/04/395685004.db2.gz PFVAYWOZNQFHPX-KGLIPLIRSA-N 1 2 313.419 0.854 50 0 DCAALO COc1ccc(-n2c(=O)[nH]c(-[n+]3ccccc3)c(C=O)c2=O)cc1 ZINC000009358583 395685334 /nfs/dbraw/zinc/68/53/34/395685334.db2.gz YZZHFRAXMNNDPU-UHFFFAOYSA-O 1 2 324.316 0.624 50 0 DCAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2ccncc2)CC1 ZINC000024030425 395692756 /nfs/dbraw/zinc/69/27/56/395692756.db2.gz SPSWCZYIOTVJMJ-UHFFFAOYSA-N 1 2 323.360 0.721 50 0 DCAALO C[NH+]1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1 ZINC000000381677 395680305 /nfs/dbraw/zinc/68/03/05/395680305.db2.gz LWBZVRUFDRCWEP-UHFFFAOYSA-N 1 2 303.406 0.906 50 0 DCAALO Cc1c(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)cnn1C ZINC000025759806 395693699 /nfs/dbraw/zinc/69/36/99/395693699.db2.gz NAMCGFAXONWFFM-UHFFFAOYSA-N 1 2 315.377 0.890 50 0 DCAALO O=C(CN1CC[NH+](C[C@H](O)c2ccco2)CC1)NC1CCCC1 ZINC000085436884 395700636 /nfs/dbraw/zinc/70/06/36/395700636.db2.gz QWSDYYYZLDSRDZ-HNNXBMFYSA-N 1 2 321.421 0.989 50 0 DCAALO CC(C)[N@@H+]1CCNC(=O)[C@H]1Cc1nc(-c2cccnc2)no1 ZINC000032590474 395711620 /nfs/dbraw/zinc/71/16/20/395711620.db2.gz SGCBBDCNBCIBRM-GFCCVEGCSA-N 1 2 301.350 0.883 50 0 DCAALO CC(C)[N@H+]1CCNC(=O)[C@H]1Cc1nc(-c2cccnc2)no1 ZINC000032590474 395711622 /nfs/dbraw/zinc/71/16/22/395711622.db2.gz SGCBBDCNBCIBRM-GFCCVEGCSA-N 1 2 301.350 0.883 50 0 DCAALO Cc1ccc(CC(=O)N2CC[NH+]([C@@H]3CCNC3=O)CC2)cc1 ZINC000089632176 395713671 /nfs/dbraw/zinc/71/36/71/395713671.db2.gz ANMARJAOIVQAFS-OAHLLOKOSA-N 1 2 301.390 0.570 50 0 DCAALO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@@H+]([C@@H]2CCOC2=O)C1 ZINC000089702316 395714241 /nfs/dbraw/zinc/71/42/41/395714241.db2.gz FOBCNVOUWSVQMH-QWHCGFSZSA-N 1 2 307.350 0.721 50 0 DCAALO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@H+]([C@@H]2CCOC2=O)C1 ZINC000089702316 395714244 /nfs/dbraw/zinc/71/42/44/395714244.db2.gz FOBCNVOUWSVQMH-QWHCGFSZSA-N 1 2 307.350 0.721 50 0 DCAALO C[C@@H](NC(=O)[C@H]1C[N@H+](C)CCO1)c1cn(-c2ccccc2)nn1 ZINC000089913491 395716453 /nfs/dbraw/zinc/71/64/53/395716453.db2.gz KZVOYXSUSWGJKL-IUODEOHRSA-N 1 2 315.377 0.775 50 0 DCAALO C[C@@H](NC(=O)[C@H]1C[N@@H+](C)CCO1)c1cn(-c2ccccc2)nn1 ZINC000089913491 395716455 /nfs/dbraw/zinc/71/64/55/395716455.db2.gz KZVOYXSUSWGJKL-IUODEOHRSA-N 1 2 315.377 0.775 50 0 DCAALO C[C@@H]1C[N@H+](CCOc2ccc(S(N)(=O)=O)cc2)CCO1 ZINC000028125593 395695860 /nfs/dbraw/zinc/69/58/60/395695860.db2.gz BJDOFLPSOXXUDK-LLVKDONJSA-N 1 2 300.380 0.434 50 0 DCAALO C[C@@H]1C[N@@H+](CCOc2ccc(S(N)(=O)=O)cc2)CCO1 ZINC000028125593 395695861 /nfs/dbraw/zinc/69/58/61/395695861.db2.gz BJDOFLPSOXXUDK-LLVKDONJSA-N 1 2 300.380 0.434 50 0 DCAALO Cn1nc(C(=O)N[C@H]2CCc3[nH+]ccn3C2)c2ccccc2c1=O ZINC000097197703 395755613 /nfs/dbraw/zinc/75/56/13/395755613.db2.gz GUPQSGYCLOZDTB-NSHDSACASA-N 1 2 323.356 0.875 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)Cc2c(C)noc2C)CC1 ZINC000045852824 395767335 /nfs/dbraw/zinc/76/73/35/395767335.db2.gz QXZHKZIRVIVMNE-UHFFFAOYSA-N 1 2 308.382 0.114 50 0 DCAALO Cc1cccc(=O)n1CCC(=O)NCC1=CSC2=[NH+]CCN12 ZINC000102622350 395770826 /nfs/dbraw/zinc/77/08/26/395770826.db2.gz TTWMVGSDQAYMIU-UHFFFAOYSA-N 1 2 318.402 0.923 50 0 DCAALO Cc1ccc(C[NH+]2CCN(C(=O)C(=O)NC3CC3)CC2)cc1 ZINC000048007417 395805428 /nfs/dbraw/zinc/80/54/28/395805428.db2.gz NGSPTJDGRJMVSF-UHFFFAOYSA-N 1 2 301.390 0.918 50 0 DCAALO O=C(CN1C(=O)COc2ccccc21)NCCn1cc[nH+]c1 ZINC000048234900 395811379 /nfs/dbraw/zinc/81/13/79/395811379.db2.gz PFRMFEMCDIQSRY-UHFFFAOYSA-N 1 2 300.318 0.425 50 0 DCAALO O=C(CCn1cncn1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000048355796 395813932 /nfs/dbraw/zinc/81/39/32/395813932.db2.gz YTVWIPHLLBZOJJ-UHFFFAOYSA-N 1 2 300.366 0.408 50 0 DCAALO C[C@H](C(=O)NC[C@@H]1CCCO1)[NH+]1CCN(c2nccs2)CC1 ZINC000054620886 395903599 /nfs/dbraw/zinc/90/35/99/395903599.db2.gz XOLMBBSQYNTWHH-OLZOCXBDSA-N 1 2 324.450 0.949 50 0 DCAALO COc1ccnc(C[NH+]2CCN(c3cnn(C)c(=O)c3)CC2)c1 ZINC000244852600 395925129 /nfs/dbraw/zinc/92/51/29/395925129.db2.gz UVMBOOXGFUXXNO-UHFFFAOYSA-N 1 2 315.377 0.506 50 0 DCAALO COc1cc[nH+]c(CN2CCN(c3cnn(C)c(=O)c3)CC2)c1 ZINC000244852600 395925132 /nfs/dbraw/zinc/92/51/32/395925132.db2.gz UVMBOOXGFUXXNO-UHFFFAOYSA-N 1 2 315.377 0.506 50 0 DCAALO CCO[C@H]1COC[C@@H]1NC(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000244900144 395926520 /nfs/dbraw/zinc/92/65/20/395926520.db2.gz ZWUXMQDAMLTBBA-HOTGVXAUSA-N 1 2 304.390 0.965 50 0 DCAALO CCO[C@H]1COC[C@@H]1NC(=O)C[N@H+]1CCc2ccccc2C1 ZINC000244900144 395926524 /nfs/dbraw/zinc/92/65/24/395926524.db2.gz ZWUXMQDAMLTBBA-HOTGVXAUSA-N 1 2 304.390 0.965 50 0 DCAALO Cc1nonc1CN(C)c1cc(N2CCOCC2)nc(N)[nH+]1 ZINC000065420985 395992741 /nfs/dbraw/zinc/99/27/41/395992741.db2.gz WWIPOPVTVUVCPJ-UHFFFAOYSA-N 1 2 305.342 0.223 50 0 DCAALO Cc1nonc1CN(C)c1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000065420985 395992743 /nfs/dbraw/zinc/99/27/43/395992743.db2.gz WWIPOPVTVUVCPJ-UHFFFAOYSA-N 1 2 305.342 0.223 50 0 DCAALO Cc1cc2n(n1)CCN(c1cc(N3CCOCC3)[nH+]c(N)n1)C2 ZINC000065425527 395993317 /nfs/dbraw/zinc/99/33/17/395993317.db2.gz DKEHNUOISNRTCF-UHFFFAOYSA-N 1 2 315.381 0.421 50 0 DCAALO Cc1cc2n(n1)CCN(c1cc(N3CCOCC3)nc(N)[nH+]1)C2 ZINC000065425527 395993319 /nfs/dbraw/zinc/99/33/19/395993319.db2.gz DKEHNUOISNRTCF-UHFFFAOYSA-N 1 2 315.381 0.421 50 0 DCAALO C[C@H](CNC(=O)c1cnn(CC(F)(F)F)c1)[NH+]1CCOCC1 ZINC000252523245 396022396 /nfs/dbraw/zinc/02/23/96/396022396.db2.gz CEILQXZROKRXQU-SNVBAGLBSA-N 1 2 320.315 0.896 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000069739196 396088366 /nfs/dbraw/zinc/08/83/66/396088366.db2.gz OHAIWPFEVTZRPN-VHSXEESVSA-N 1 2 318.299 0.799 50 0 DCAALO C[C@H](C(=O)N1CCCN(Cc2[nH+]ccn2C)CC1)n1cccn1 ZINC000072279613 396128745 /nfs/dbraw/zinc/12/87/45/396128745.db2.gz HMPXXHZKZKQGLO-CQSZACIVSA-N 1 2 316.409 0.912 50 0 DCAALO COCCO[C@H](C)C(=O)N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1 ZINC000076053611 396194669 /nfs/dbraw/zinc/19/46/69/396194669.db2.gz SNGMNZRTTCQJLC-MJBXVCDLSA-N 1 2 300.399 0.217 50 0 DCAALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3ncc(C)o3)C[C@@H]2C)CC1 ZINC000076055288 396195178 /nfs/dbraw/zinc/19/51/78/396195178.db2.gz UGRHNRTYNZKHCB-SWLSCSKDSA-N 1 2 306.410 0.967 50 0 DCAALO Cc1nc(CCN2CCO[C@H](C[N@@H+](C)CC(N)=O)C2)cs1 ZINC000281881080 396246507 /nfs/dbraw/zinc/24/65/07/396246507.db2.gz AJCRKLBENPXXAH-CYBMUJFWSA-N 1 2 312.439 0.112 50 0 DCAALO Cc1nc(CCN2CCO[C@H](C[N@H+](C)CC(N)=O)C2)cs1 ZINC000281881080 396246510 /nfs/dbraw/zinc/24/65/10/396246510.db2.gz AJCRKLBENPXXAH-CYBMUJFWSA-N 1 2 312.439 0.112 50 0 DCAALO Cc1nc(CC[N@@H+]2CCO[C@H](CN(C)CC(N)=O)C2)cs1 ZINC000281881080 396246511 /nfs/dbraw/zinc/24/65/11/396246511.db2.gz AJCRKLBENPXXAH-CYBMUJFWSA-N 1 2 312.439 0.112 50 0 DCAALO Cc1nc(CC[N@H+]2CCO[C@H](CN(C)CC(N)=O)C2)cs1 ZINC000281881080 396246513 /nfs/dbraw/zinc/24/65/13/396246513.db2.gz AJCRKLBENPXXAH-CYBMUJFWSA-N 1 2 312.439 0.112 50 0 DCAALO O=C(C[N@H+]1CCC[C@H](O)C1)NCc1n[nH]c2c1CCCCC2 ZINC000584886539 396632440 /nfs/dbraw/zinc/63/24/40/396632440.db2.gz WCJMUJNGHYTJFJ-LBPRGKRZSA-N 1 2 306.410 0.752 50 0 DCAALO O=C(C[N@@H+]1CCC[C@H](O)C1)NCc1n[nH]c2c1CCCCC2 ZINC000584886539 396632444 /nfs/dbraw/zinc/63/24/44/396632444.db2.gz WCJMUJNGHYTJFJ-LBPRGKRZSA-N 1 2 306.410 0.752 50 0 DCAALO CCN1CC[NH+](C[C@H](O)COc2cccc(C(=O)OC)c2)CC1 ZINC000025561403 415163451 /nfs/dbraw/zinc/16/34/51/415163451.db2.gz JKNZPZWKDBUYTJ-HNNXBMFYSA-N 1 2 322.405 0.850 50 0 DCAALO CO[C@@H]1C[C@@H](c2nnc(C)[nH]2)[N@H+](CCC(=O)N2CCOCC2)C1 ZINC000331577760 415137368 /nfs/dbraw/zinc/13/73/68/415137368.db2.gz IKBUNNODAZSHIF-OLZOCXBDSA-N 1 2 323.397 0.124 50 0 DCAALO CO[C@@H]1C[C@@H](c2nnc(C)[nH]2)[N@@H+](CCC(=O)N2CCOCC2)C1 ZINC000331577760 415137380 /nfs/dbraw/zinc/13/73/80/415137380.db2.gz IKBUNNODAZSHIF-OLZOCXBDSA-N 1 2 323.397 0.124 50 0 DCAALO CC1CCN(S(=O)(=O)NCC(C)(C)[NH+]2CCOCC2)CC1 ZINC000044299551 415218069 /nfs/dbraw/zinc/21/80/69/415218069.db2.gz PGEGWMDSHCMISY-UHFFFAOYSA-N 1 2 319.471 0.664 50 0 DCAALO CC(C)C[N@@H+]1CCO[C@H](CNS(=O)(=O)c2cnn(C)c2)C1 ZINC000044937336 415234408 /nfs/dbraw/zinc/23/44/08/415234408.db2.gz OWUNYFIDHUZTRX-GFCCVEGCSA-N 1 2 316.427 0.055 50 0 DCAALO CC(C)C[N@H+]1CCO[C@H](CNS(=O)(=O)c2cnn(C)c2)C1 ZINC000044937336 415234417 /nfs/dbraw/zinc/23/44/17/415234417.db2.gz OWUNYFIDHUZTRX-GFCCVEGCSA-N 1 2 316.427 0.055 50 0 DCAALO C[C@@H](CNC(=O)Nc1ccc(N(C)C)nc1)[NH+]1CCOCC1 ZINC000044951560 415239134 /nfs/dbraw/zinc/23/91/34/415239134.db2.gz DLMQQRGECZWQEF-LBPRGKRZSA-N 1 2 307.398 0.990 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)[C@H]1CCC(=O)NC1 ZINC000048113338 415283253 /nfs/dbraw/zinc/28/32/53/415283253.db2.gz BYDSBJVZKKSXNC-ZDUSSCGKSA-N 1 2 318.377 0.061 50 0 DCAALO CC(C)C1=NO[C@@H](C(=O)N2CC[NH+](CCn3cncn3)CC2)C1 ZINC000067675103 415378065 /nfs/dbraw/zinc/37/80/65/415378065.db2.gz VBLQVQIAUWVZGX-CQSZACIVSA-N 1 2 320.397 0.223 50 0 DCAALO CC[C@H](C(=O)N1CCC2(CC1)C(=O)NCC[N@H+]2C)n1cccn1 ZINC000067674999 415380241 /nfs/dbraw/zinc/38/02/41/415380241.db2.gz XXQWQGQGHVPDLU-CYBMUJFWSA-N 1 2 319.409 0.257 50 0 DCAALO CC[C@H](C(=O)N1CCC2(CC1)C(=O)NCC[N@@H+]2C)n1cccn1 ZINC000067674999 415380247 /nfs/dbraw/zinc/38/02/47/415380247.db2.gz XXQWQGQGHVPDLU-CYBMUJFWSA-N 1 2 319.409 0.257 50 0 DCAALO CCc1ncc2c(n1)CN(C(=O)[C@H](CC)[NH+]1CCOCC1)C2 ZINC000067833657 415384350 /nfs/dbraw/zinc/38/43/50/415384350.db2.gz IISYNQUWDCNFRU-AWEZNQCLSA-N 1 2 304.394 0.992 50 0 DCAALO CCNc1ncc(C[NH+]2CCC(NS(C)(=O)=O)CC2)cn1 ZINC000067695996 415386578 /nfs/dbraw/zinc/38/65/78/415386578.db2.gz BSKKQOJABHSCIM-UHFFFAOYSA-N 1 2 313.427 0.422 50 0 DCAALO NC(=O)c1ccc(C[N@@H+]2CCO[C@@H](Cn3cncn3)C2)cc1 ZINC000075132056 415437319 /nfs/dbraw/zinc/43/73/19/415437319.db2.gz SBZAHDXPOJPDOL-CQSZACIVSA-N 1 2 301.350 0.278 50 0 DCAALO NC(=O)c1ccc(C[N@H+]2CCO[C@@H](Cn3cncn3)C2)cc1 ZINC000075132056 415437329 /nfs/dbraw/zinc/43/73/29/415437329.db2.gz SBZAHDXPOJPDOL-CQSZACIVSA-N 1 2 301.350 0.278 50 0 DCAALO CCCc1nnc(N2CCN(CC[NH+]3CCOCC3)CC2)o1 ZINC000095352446 415549153 /nfs/dbraw/zinc/54/91/53/415549153.db2.gz KYPIBWNAADUNKO-UHFFFAOYSA-N 1 2 309.414 0.476 50 0 DCAALO CCCc1nnc(N2CC[NH+](CCN3CCOCC3)CC2)o1 ZINC000095352446 415549161 /nfs/dbraw/zinc/54/91/61/415549161.db2.gz KYPIBWNAADUNKO-UHFFFAOYSA-N 1 2 309.414 0.476 50 0 DCAALO COCCc1noc(C[NH+]2CCC3(CC2)OCCC[C@H]3O)n1 ZINC000095380698 415556415 /nfs/dbraw/zinc/55/64/15/415556415.db2.gz VHEXQYBKCITUMD-GFCCVEGCSA-N 1 2 311.382 0.764 50 0 DCAALO NC(=O)C[NH+]1CCN(Cc2cc(Cl)cc3c2OCC3)CC1 ZINC000097084269 415582901 /nfs/dbraw/zinc/58/29/01/415582901.db2.gz NAGONIVVYODPPF-UHFFFAOYSA-N 1 2 309.797 0.878 50 0 DCAALO Cc1nnc([C@@H]2CCC[N@@H+](CC(=O)Nc3cnn(C)c3C)C2)[nH]1 ZINC000244724010 416330850 /nfs/dbraw/zinc/33/08/50/416330850.db2.gz MLZRAYNHYXRWQR-GFCCVEGCSA-N 1 2 317.397 0.973 50 0 DCAALO Cc1nnc([C@@H]2CCC[N@H+](CC(=O)Nc3cnn(C)c3C)C2)[nH]1 ZINC000244724010 416330851 /nfs/dbraw/zinc/33/08/51/416330851.db2.gz MLZRAYNHYXRWQR-GFCCVEGCSA-N 1 2 317.397 0.973 50 0 DCAALO CS(=O)(=O)NCCC(=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000244778637 416331048 /nfs/dbraw/zinc/33/10/48/416331048.db2.gz PUBHTLSTRJYEPR-UHFFFAOYSA-N 1 2 322.390 0.428 50 0 DCAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)C1(Nc2ccccc2)CC1 ZINC000585130952 416519411 /nfs/dbraw/zinc/51/94/11/416519411.db2.gz GYJLRNLISSZJRZ-HNNXBMFYSA-N 1 2 319.405 0.440 50 0 DCAALO Cc1cnn(CCNC(=O)CC[C@@H](C)N2CC[NH+](C)CC2)c1 ZINC000534590927 334294229 /nfs/dbraw/zinc/29/42/29/334294229.db2.gz PQFVJCYCOIZCQF-OAHLLOKOSA-N 1 2 307.442 0.724 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)c2cccc(-n3cnnc3)c2)C1 ZINC000534634224 334308638 /nfs/dbraw/zinc/30/86/38/334308638.db2.gz HJSQWRVVPHQYCT-AWEZNQCLSA-N 1 2 301.350 0.328 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)c2cccc(-n3cnnc3)c2)C1 ZINC000534634224 334308640 /nfs/dbraw/zinc/30/86/40/334308640.db2.gz HJSQWRVVPHQYCT-AWEZNQCLSA-N 1 2 301.350 0.328 50 0 DCAALO CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2F)CC1 ZINC000057289945 536325665 /nfs/dbraw/zinc/32/56/65/536325665.db2.gz OAVVZGAATRCYHC-NSHDSACASA-N 1 2 308.357 0.792 50 0 DCAALO CCCn1nc2c(cc1=O)C[N@@H+](Cc1nnnn1C1CC1)CC2 ZINC000084759102 545703708 /nfs/dbraw/zinc/70/37/08/545703708.db2.gz ZODFBJKLKKSXLM-UHFFFAOYSA-N 1 2 315.381 0.533 50 0 DCAALO CCCn1nc2c(cc1=O)C[N@H+](Cc1nnnn1C1CC1)CC2 ZINC000084759102 545703713 /nfs/dbraw/zinc/70/37/13/545703713.db2.gz ZODFBJKLKKSXLM-UHFFFAOYSA-N 1 2 315.381 0.533 50 0 DCAALO CN1C(=O)[C@H]2CN(C(=O)C[NH+]3Cc4ccccc4C3)C[C@H]2C1=O ZINC000670450475 547095755 /nfs/dbraw/zinc/09/57/55/547095755.db2.gz ZOUPXGYXYDZDSO-OKILXGFUSA-N 1 2 313.357 0.075 50 0 DCAALO CN(CC[NH+]1CCOCC1)C(=O)c1ccccc1-n1ccnn1 ZINC000182603540 665856799 /nfs/dbraw/zinc/85/67/99/665856799.db2.gz DDNLNTDWTOYQBD-UHFFFAOYSA-N 1 2 315.377 0.672 50 0 DCAALO CCn1ncnc1C[NH+]1CCC(CNC(=O)[C@H]2CCOC2)CC1 ZINC000823609721 758255613 /nfs/dbraw/zinc/25/56/13/758255613.db2.gz JMPMULLUGZRHOV-AWEZNQCLSA-N 1 2 321.425 0.663 50 0 DCAALO Cc1csc(C[N@H+]2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)n1 ZINC001529144221 1014504011 /nfs/dbraw/zinc/50/40/11/1014504011.db2.gz UFLQVUNDHIUGKU-WDEREUQCSA-N 1 2 319.452 0.136 50 0 DCAALO Cc1csc(C[N@@H+]2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)n1 ZINC001529144221 1014504025 /nfs/dbraw/zinc/50/40/25/1014504025.db2.gz UFLQVUNDHIUGKU-WDEREUQCSA-N 1 2 319.452 0.136 50 0 DCAALO Cc1cn(C[C@H](O)C[NH+]2CCOCC2)c(=O)n1-c1ccccc1 ZINC000095430268 185362970 /nfs/dbraw/zinc/36/29/70/185362970.db2.gz KOSWPQQYHIHKCE-MRXNPFEDSA-N 1 2 317.389 0.641 50 0 DCAALO Cc1nc(CCN(C)c2cc(N3CCOCC3)nc[nH+]2)no1 ZINC000286637682 219097870 /nfs/dbraw/zinc/09/78/70/219097870.db2.gz VOOKHIQKCMPWPZ-UHFFFAOYSA-N 1 2 304.354 0.684 50 0 DCAALO Cc1nc(CCN(C)c2cc(N3CCOCC3)[nH+]cn2)no1 ZINC000286637682 219097873 /nfs/dbraw/zinc/09/78/73/219097873.db2.gz VOOKHIQKCMPWPZ-UHFFFAOYSA-N 1 2 304.354 0.684 50 0 DCAALO CCNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1OCC ZINC000072162677 191064149 /nfs/dbraw/zinc/06/41/49/191064149.db2.gz VANDJLUIICTQIE-AWEZNQCLSA-N 1 2 319.405 0.912 50 0 DCAALO CCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1OCC ZINC000072162677 191064152 /nfs/dbraw/zinc/06/41/52/191064152.db2.gz VANDJLUIICTQIE-AWEZNQCLSA-N 1 2 319.405 0.912 50 0 DCAALO NC(=O)NC(=O)C[N@@H+]1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 ZINC000253398716 186306324 /nfs/dbraw/zinc/30/63/24/186306324.db2.gz MPHFCZREDWUESX-ZETCQYMHSA-N 1 2 319.287 0.803 50 0 DCAALO NC(=O)NC(=O)C[N@H+]1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 ZINC000253398716 186306326 /nfs/dbraw/zinc/30/63/26/186306326.db2.gz MPHFCZREDWUESX-ZETCQYMHSA-N 1 2 319.287 0.803 50 0 DCAALO CN(C)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](C)CC2)c1 ZINC000002865706 180964748 /nfs/dbraw/zinc/96/47/48/180964748.db2.gz UOCBWZIHXZMTIE-UHFFFAOYSA-N 1 2 311.407 0.325 50 0 DCAALO O=C(NCCn1cc[nH+]c1)[C@H]1CC(=O)N(Cc2cccnc2)C1 ZINC000091713337 193095764 /nfs/dbraw/zinc/09/57/64/193095764.db2.gz BXPQJTHXMXWSAW-AWEZNQCLSA-N 1 2 313.361 0.443 50 0 DCAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1cccc(-n2cccn2)c1 ZINC000093441232 193252404 /nfs/dbraw/zinc/25/24/04/193252404.db2.gz DDGYNJBPQVVMSH-GJZGRUSLSA-N 1 2 301.346 0.981 50 0 DCAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1cccc(-n2cccn2)c1 ZINC000093441232 193252406 /nfs/dbraw/zinc/25/24/06/193252406.db2.gz DDGYNJBPQVVMSH-GJZGRUSLSA-N 1 2 301.346 0.981 50 0 DCAALO NS(=O)(=O)CC[NH+]1CCN(Cc2c(F)cccc2F)CC1 ZINC000093741198 193298563 /nfs/dbraw/zinc/29/85/63/193298563.db2.gz CWLUZTUYJIODED-UHFFFAOYSA-N 1 2 319.377 0.371 50 0 DCAALO C[NH+](C)[C@@H](C(=O)NCCc1cc(=O)[nH]cn1)c1cccc(F)c1 ZINC000095380157 193439109 /nfs/dbraw/zinc/43/91/09/193439109.db2.gz GWUCGOOGJSUCNQ-OAHLLOKOSA-N 1 2 318.352 0.871 50 0 DCAALO Cc1nn2c3ccccc3n(CC[NH+]3CCOCC3)c2nc1=O ZINC000019891822 182161356 /nfs/dbraw/zinc/16/13/56/182161356.db2.gz MBRHYLUJQFLETE-UHFFFAOYSA-N 1 2 313.361 0.685 50 0 DCAALO CCOC(=O)c1cccc(OC[C@@H](O)C[NH+]2CCOCC2)c1 ZINC000023624278 182364765 /nfs/dbraw/zinc/36/47/65/182364765.db2.gz JMQNWYFHPWBBJG-AWEZNQCLSA-N 1 2 309.362 0.935 50 0 DCAALO S=C(NCC[NH+]1CCOCC1)NCc1ccc2c(c1)OCO2 ZINC000025196558 182404413 /nfs/dbraw/zinc/40/44/13/182404413.db2.gz CRFLRXYPOHPEDZ-UHFFFAOYSA-N 1 2 323.418 0.712 50 0 DCAALO C[C@@H]1C[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)C[C@@H](C)O1 ZINC000040489986 183079818 /nfs/dbraw/zinc/07/98/18/183079818.db2.gz VVASZPPLXPTWMY-VXGBXAGGSA-N 1 2 303.362 0.799 50 0 DCAALO CC(C)N(C)S(=O)(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000040528068 183093426 /nfs/dbraw/zinc/09/34/26/183093426.db2.gz ZNWKGIURLPRWAN-UHFFFAOYSA-N 1 2 312.439 0.784 50 0 DCAALO O=C(NCCNc1cccc[nH+]1)NC[C@H]1CCS(=O)(=O)C1 ZINC000043783396 183385730 /nfs/dbraw/zinc/38/57/30/183385730.db2.gz TYKLJFQHTPTMLN-LLVKDONJSA-N 1 2 312.395 0.227 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1cccnc1-n1cncn1)C2 ZINC000065457355 184348263 /nfs/dbraw/zinc/34/82/63/184348263.db2.gz MCQKQNISOCCABA-GFCCVEGCSA-N 1 2 323.360 0.912 50 0 DCAALO COc1ccc(CC(=O)NC[C@H]2C[N@H+](C)CCO2)cc1OC ZINC000065495768 184354723 /nfs/dbraw/zinc/35/47/23/184354723.db2.gz YLADYAHRAMXQSQ-ZDUSSCGKSA-N 1 2 308.378 0.693 50 0 DCAALO COc1ccc(CC(=O)NC[C@H]2C[N@@H+](C)CCO2)cc1OC ZINC000065495768 184354725 /nfs/dbraw/zinc/35/47/25/184354725.db2.gz YLADYAHRAMXQSQ-ZDUSSCGKSA-N 1 2 308.378 0.693 50 0 DCAALO O=S(=O)(c1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]C1CC1 ZINC000055408349 304778353 /nfs/dbraw/zinc/77/83/53/304778353.db2.gz AGFGVDKQFCSRPE-STQMWFEESA-N 1 2 315.416 0.378 50 0 DCAALO CCOC(=O)c1cnc(N[C@@H](CO)C[NH+]2CCOCC2)nc1C ZINC000521398673 257234534 /nfs/dbraw/zinc/23/45/34/257234534.db2.gz YGLSAWQCYMGDLE-GFCCVEGCSA-N 1 2 324.381 0.067 50 0 DCAALO Cc1[nH+]ccn1-c1ccccc1CNC(=O)Cc1n[nH]c(=O)[nH]1 ZINC000426612726 257245424 /nfs/dbraw/zinc/24/54/24/257245424.db2.gz XMFBCMHZSMMYKW-UHFFFAOYSA-N 1 2 312.333 0.863 50 0 DCAALO O=C([O-])CC[NH+]1CCN(C(=O)C[NH+]2Cc3ccccc3C2)CC1 ZINC000426642909 257245429 /nfs/dbraw/zinc/24/54/29/257245429.db2.gz OFDUNROSDLAIGQ-UHFFFAOYSA-N 1 2 317.389 0.621 50 0 DCAALO O[C@]1(c2cn[nH]n2)CC[N@H+](Cc2ncnn2-c2ccccc2)C1 ZINC000284854991 131115926 /nfs/dbraw/zinc/11/59/26/131115926.db2.gz QRWAXWLSRJEKTJ-OAHLLOKOSA-N 1 2 311.349 0.479 50 0 DCAALO O[C@]1(c2cn[nH]n2)CC[N@@H+](Cc2ncnn2-c2ccccc2)C1 ZINC000284854991 131115928 /nfs/dbraw/zinc/11/59/28/131115928.db2.gz QRWAXWLSRJEKTJ-OAHLLOKOSA-N 1 2 311.349 0.479 50 0 DCAALO C[C@H]1OCCN(CCc2[nH+]c3ccccc3n2C)[C@@H]1C(N)=O ZINC000285259654 131151719 /nfs/dbraw/zinc/15/17/19/131151719.db2.gz RSEQBUUAXVXXMI-ABAIWWIYSA-N 1 2 302.378 0.690 50 0 DCAALO Nc1nccnc1C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012816464 395687958 /nfs/dbraw/zinc/68/79/58/395687958.db2.gz RBPXKVJOIOBYOI-UHFFFAOYSA-N 1 2 314.349 0.220 50 0 DCAALO Cc1cc(S(=O)(=O)N2CC[NH+](CCO)CC2)ccc1F ZINC000012998464 395688276 /nfs/dbraw/zinc/68/82/76/395688276.db2.gz JIKJVSXJXJYLTD-UHFFFAOYSA-N 1 2 302.371 0.433 50 0 DCAALO CC(=O)N[C@H](C)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000025407311 395693512 /nfs/dbraw/zinc/69/35/12/395693512.db2.gz WYMAWEXELUSQGU-LLVKDONJSA-N 1 2 306.366 0.059 50 0 DCAALO C[C@H](C(=O)NCc1cc[nH+]c(N2CCOCC2)c1)n1cncn1 ZINC000030108490 395701457 /nfs/dbraw/zinc/70/14/57/395701457.db2.gz LNTYOKMPIHGIPU-GFCCVEGCSA-N 1 2 316.365 0.387 50 0 DCAALO Cc1cc(C)c(C(N)=O)c(N(C)C[C@@H](C)[NH+]2CCOCC2)n1 ZINC000032558414 395711513 /nfs/dbraw/zinc/71/15/13/395711513.db2.gz NATWLTFZJVFRDN-CYBMUJFWSA-N 1 2 306.410 0.954 50 0 DCAALO C[C@H](CNC(=O)NCc1nnc2ccccn21)[NH+]1CCOCC1 ZINC000089901137 395716399 /nfs/dbraw/zinc/71/63/99/395716399.db2.gz ZEEHOVCHSGMWTF-GFCCVEGCSA-N 1 2 318.381 0.249 50 0 DCAALO Cc1ncc(S(C)(=O)=O)c(N2CC[C@@H]3CC[C@H](C2)[N@@H+]3C)n1 ZINC000095383801 395740326 /nfs/dbraw/zinc/74/03/26/395740326.db2.gz CYTURCXKBKEQSK-NWDGAFQWSA-N 1 2 310.423 0.861 50 0 DCAALO Cc1ncc(S(C)(=O)=O)c(N2CC[C@@H]3CC[C@H](C2)[N@H+]3C)n1 ZINC000095383801 395740327 /nfs/dbraw/zinc/74/03/27/395740327.db2.gz CYTURCXKBKEQSK-NWDGAFQWSA-N 1 2 310.423 0.861 50 0 DCAALO O=C(c1cnc(N2CCOCC2)nc1)N1CCc2[nH]c[nH+]c2C1 ZINC000096138844 395746279 /nfs/dbraw/zinc/74/62/79/395746279.db2.gz VGYXBNNCTRLBPH-UHFFFAOYSA-N 1 2 314.349 0.235 50 0 DCAALO O=C(c1cnc(N2CCOCC2)nc1)N1CCc2[nH+]c[nH]c2C1 ZINC000096138844 395746281 /nfs/dbraw/zinc/74/62/81/395746281.db2.gz VGYXBNNCTRLBPH-UHFFFAOYSA-N 1 2 314.349 0.235 50 0 DCAALO CC(C)(C)c1cn2c([nH+]1)CC[C@H](NC(=O)Cn1cnnn1)C2 ZINC000097199193 395755566 /nfs/dbraw/zinc/75/55/66/395755566.db2.gz GQMFTINYNKRFTJ-JTQLQIEISA-N 1 2 303.370 0.298 50 0 DCAALO CCCn1nc(C(=O)N[C@@H]2CCc3[nH+]c(C)cn3C2)ccc1=O ZINC000097198031 395755575 /nfs/dbraw/zinc/75/55/75/395755575.db2.gz IPQWOHFXBCLYAN-GFCCVEGCSA-N 1 2 315.377 0.903 50 0 DCAALO CN(C)S(=O)(=O)c1ccc(CN2CCn3cc[nH+]c3C2)o1 ZINC000097201587 395756041 /nfs/dbraw/zinc/75/60/41/395756041.db2.gz QJOCPSFOKQXHEH-UHFFFAOYSA-N 1 2 310.379 0.742 50 0 DCAALO CC(C)c1[nH+]c2c(n1C)CCN([C@H]1CS(=O)(=O)C[C@H]1O)C2 ZINC000106869495 395784788 /nfs/dbraw/zinc/78/47/88/395784788.db2.gz YQCBHCDFIQSWJP-QWHCGFSZSA-N 1 2 313.423 0.060 50 0 DCAALO CCN(CC[NH+]1CCOCC1)C(=O)c1cnc(C2CC2)[nH]c1=O ZINC000097619350 395759346 /nfs/dbraw/zinc/75/93/46/395759346.db2.gz CSYNAFSOAMEHIP-UHFFFAOYSA-N 1 2 320.393 0.442 50 0 DCAALO O=C(NCCCNc1cccc[nH+]1)N[C@@H]1CCCCNC1=O ZINC000045666985 395764784 /nfs/dbraw/zinc/76/47/84/395764784.db2.gz RUQHWWZKSSJIOR-GFCCVEGCSA-N 1 2 305.382 0.852 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CC(=O)N(Cc2ccco2)C1 ZINC000045973394 395768946 /nfs/dbraw/zinc/76/89/46/395768946.db2.gz PICZDHRJKKQGNL-ZDUSSCGKSA-N 1 2 321.377 0.077 50 0 DCAALO COCCn1cc(NC(=O)NC[C@H](C)[NH+]2CCOCC2)cn1 ZINC000046261640 395774258 /nfs/dbraw/zinc/77/42/58/395774258.db2.gz AFSPMEYCKLZXMB-LBPRGKRZSA-N 1 2 311.386 0.372 50 0 DCAALO CC(C)(C)n1ncc2c1nc[nH+]c2N1CC[C@@H](CO)[C@@H](O)C1 ZINC000225405535 395859211 /nfs/dbraw/zinc/85/92/11/395859211.db2.gz SIKPKTUDNCQPTQ-JQWIXIFHSA-N 1 2 305.382 0.761 50 0 DCAALO C[C@H]1CCc2[nH]c(=O)c(C(=O)NCC[NH+]3CCOCC3)cc2C1 ZINC000049551299 395832681 /nfs/dbraw/zinc/83/26/81/395832681.db2.gz GQNHSSMLHKJAGQ-LBPRGKRZSA-N 1 2 319.405 0.562 50 0 DCAALO CC(C)Cc1cc(C(=O)NCCc2[nH+]ccn2C)[nH]c(=O)n1 ZINC000223888878 395857379 /nfs/dbraw/zinc/85/73/79/395857379.db2.gz NELXSMIRLQTNLA-UHFFFAOYSA-N 1 2 303.366 0.674 50 0 DCAALO CC(=O)N1CC[NH+](CCc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000054152512 395894572 /nfs/dbraw/zinc/89/45/72/395894572.db2.gz GPESJQBCRSUDDR-UHFFFAOYSA-N 1 2 300.362 0.630 50 0 DCAALO CCn1ccnc1CN1CC[N@@H+]([C@@H]2CCN(C)C2=O)C[C@H]1C ZINC000241465969 395923791 /nfs/dbraw/zinc/92/37/91/395923791.db2.gz NTOAFTNPEHEJRW-ZIAGYGMSSA-N 1 2 305.426 0.640 50 0 DCAALO CCn1ccnc1CN1CC[N@H+]([C@@H]2CCN(C)C2=O)C[C@H]1C ZINC000241465969 395923794 /nfs/dbraw/zinc/92/37/94/395923794.db2.gz NTOAFTNPEHEJRW-ZIAGYGMSSA-N 1 2 305.426 0.640 50 0 DCAALO COc1ccc([C@H]2CCCN2C(=O)C[N@H+](C)CC(N)=O)cc1 ZINC000052831690 395870965 /nfs/dbraw/zinc/87/09/65/395870965.db2.gz UFGPEDIUJHCHNI-CQSZACIVSA-N 1 2 305.378 0.776 50 0 DCAALO COc1ccc([C@H]2CCCN2C(=O)C[N@@H+](C)CC(N)=O)cc1 ZINC000052831690 395870967 /nfs/dbraw/zinc/87/09/67/395870967.db2.gz UFGPEDIUJHCHNI-CQSZACIVSA-N 1 2 305.378 0.776 50 0 DCAALO NC(=O)[C@@H]1CCCN(c2cc(N3CCC[C@@H]3CO)nc[nH+]2)C1 ZINC000229331334 395874305 /nfs/dbraw/zinc/87/43/05/395874305.db2.gz OEJNSUZEJFEMML-VXGBXAGGSA-N 1 2 305.382 0.139 50 0 DCAALO NC(=O)[C@@H]1CCCN(c2cc(N3CCC[C@@H]3CO)[nH+]cn2)C1 ZINC000229331334 395874308 /nfs/dbraw/zinc/87/43/08/395874308.db2.gz OEJNSUZEJFEMML-VXGBXAGGSA-N 1 2 305.382 0.139 50 0 DCAALO O[C@@H](COc1ccccc1)C[N@@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000229552595 395875966 /nfs/dbraw/zinc/87/59/66/395875966.db2.gz FFPHVRICEYFSCC-GDBMZVCRSA-N 1 2 318.377 0.419 50 0 DCAALO O[C@@H](COc1ccccc1)C[N@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000229552595 395875968 /nfs/dbraw/zinc/87/59/68/395875968.db2.gz FFPHVRICEYFSCC-GDBMZVCRSA-N 1 2 318.377 0.419 50 0 DCAALO CS(=O)(=O)N[C@H]1CC[N@@H+]([C@H]2CCc3ccccc3NC2=O)C1 ZINC000248905798 396000404 /nfs/dbraw/zinc/00/04/04/396000404.db2.gz WNACEIQICXNXKR-JSGCOSHPSA-N 1 2 323.418 0.563 50 0 DCAALO CS(=O)(=O)N[C@H]1CC[N@H+]([C@H]2CCc3ccccc3NC2=O)C1 ZINC000248905798 396000407 /nfs/dbraw/zinc/00/04/07/396000407.db2.gz WNACEIQICXNXKR-JSGCOSHPSA-N 1 2 323.418 0.563 50 0 DCAALO Cc1cc(=O)n(CC[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)c(=O)[nH]1 ZINC000253537354 396030247 /nfs/dbraw/zinc/03/02/47/396030247.db2.gz QOZHIPJQDLSJLA-GFCCVEGCSA-N 1 2 303.366 0.860 50 0 DCAALO Cc1cc(=O)n(CC[N@H+]2CCC[C@@H](c3ccn[nH]3)C2)c(=O)[nH]1 ZINC000253537354 396030250 /nfs/dbraw/zinc/03/02/50/396030250.db2.gz QOZHIPJQDLSJLA-GFCCVEGCSA-N 1 2 303.366 0.860 50 0 DCAALO CC(C)[C@@H](NC(=O)CCn1ccc(=O)[nH]c1=O)c1[nH+]ccn1C ZINC000253536549 396030543 /nfs/dbraw/zinc/03/05/43/396030543.db2.gz HYQSKDPYHFPHKO-CYBMUJFWSA-N 1 2 319.365 0.586 50 0 DCAALO CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)Nc1cnc2n1CCCC2 ZINC000067771222 396033287 /nfs/dbraw/zinc/03/32/87/396033287.db2.gz IBXROHTZWKAFCD-LBPRGKRZSA-N 1 2 319.409 0.757 50 0 DCAALO CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)Nc1cnc2n1CCCC2 ZINC000067771222 396033290 /nfs/dbraw/zinc/03/32/90/396033290.db2.gz IBXROHTZWKAFCD-LBPRGKRZSA-N 1 2 319.409 0.757 50 0 DCAALO O=C(CCn1ccc(=O)[nH]c1=O)Nc1c[nH+]c2n1CCCC2 ZINC000067805002 396034407 /nfs/dbraw/zinc/03/44/07/396034407.db2.gz WSZOBJQRZLECQV-UHFFFAOYSA-N 1 2 303.322 0.098 50 0 DCAALO CCN(C(=O)C[N@H+](C)Cc1ccccc1F)[C@H]1COC[C@@H]1O ZINC000252490665 396020591 /nfs/dbraw/zinc/02/05/91/396020591.db2.gz KYTUEFXPPPRYKX-GJZGRUSLSA-N 1 2 310.369 0.866 50 0 DCAALO CCN(C(=O)C[N@@H+](C)Cc1ccccc1F)[C@H]1COC[C@@H]1O ZINC000252490665 396020594 /nfs/dbraw/zinc/02/05/94/396020594.db2.gz KYTUEFXPPPRYKX-GJZGRUSLSA-N 1 2 310.369 0.866 50 0 DCAALO CCn1ccc(C[NH+]2CCN(c3ccnc4nncn43)CC2)n1 ZINC000252502668 396021593 /nfs/dbraw/zinc/02/15/93/396021593.db2.gz USUQGGOBQANZCF-UHFFFAOYSA-N 1 2 312.381 0.663 50 0 DCAALO CCCN1C(=O)N[C@H](CC(=O)N(C)Cc2[nH]cc(C)[nH+]2)C1=O ZINC000252502780 396021793 /nfs/dbraw/zinc/02/17/93/396021793.db2.gz USYOZJLVSFAIJF-SNVBAGLBSA-N 1 2 307.354 0.397 50 0 DCAALO Cc1nnc(NC(=O)C[N@@H+]2CCCC[C@@H]2Cn2cncn2)s1 ZINC000069659279 396085882 /nfs/dbraw/zinc/08/58/82/396085882.db2.gz DOZLUHMVACNZDI-LLVKDONJSA-N 1 2 321.410 0.931 50 0 DCAALO Cc1nnc(NC(=O)C[N@H+]2CCCC[C@@H]2Cn2cncn2)s1 ZINC000069659279 396085885 /nfs/dbraw/zinc/08/58/85/396085885.db2.gz DOZLUHMVACNZDI-LLVKDONJSA-N 1 2 321.410 0.931 50 0 DCAALO C[N@@H+]1CCC[C@H]1c1nc(C2CN(C(=O)c3cnccn3)C2)no1 ZINC000169786785 396092751 /nfs/dbraw/zinc/09/27/51/396092751.db2.gz DQJSHFJRIZZOFP-LBPRGKRZSA-N 1 2 314.349 0.866 50 0 DCAALO C[N@H+]1CCC[C@H]1c1nc(C2CN(C(=O)c3cnccn3)C2)no1 ZINC000169786785 396092753 /nfs/dbraw/zinc/09/27/53/396092753.db2.gz DQJSHFJRIZZOFP-LBPRGKRZSA-N 1 2 314.349 0.866 50 0 DCAALO COCCNC(=O)C[N@@H+]1CCN(c2nc(C)cs2)[C@@H](C)C1 ZINC000069873548 396092870 /nfs/dbraw/zinc/09/28/70/396092870.db2.gz ZCWDGQDOHGMVLK-LBPRGKRZSA-N 1 2 312.439 0.725 50 0 DCAALO COCCNC(=O)C[N@H+]1CCN(c2nc(C)cs2)[C@@H](C)C1 ZINC000069873548 396092874 /nfs/dbraw/zinc/09/28/74/396092874.db2.gz ZCWDGQDOHGMVLK-LBPRGKRZSA-N 1 2 312.439 0.725 50 0 DCAALO C[C@H](C(=O)N1CCCC[C@H]1Cn1cccn1)[NH+]1CCOCC1 ZINC000071865420 396119748 /nfs/dbraw/zinc/11/97/48/396119748.db2.gz YIWPISJRTFORBK-CABCVRRESA-N 1 2 306.410 0.985 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2ccc(CC)o2)CC1 ZINC000071881996 396122397 /nfs/dbraw/zinc/12/23/97/396122397.db2.gz CZRXJKCXIBHXNK-CYBMUJFWSA-N 1 2 310.394 0.997 50 0 DCAALO CC/C=C(/C)C(=O)N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000071893418 396123883 /nfs/dbraw/zinc/12/38/83/396123883.db2.gz OHRGUEJYIHEMGF-NUKWSGDCSA-N 1 2 323.437 0.734 50 0 DCAALO Cc1cc(C)c(C(=O)NC[C@H](C)[N@@H+]2CCOC[C@@H]2C)c(=O)[nH]1 ZINC000074369623 396165698 /nfs/dbraw/zinc/16/56/98/396165698.db2.gz NGTRXITWUXEWEF-STQMWFEESA-N 1 2 307.394 0.831 50 0 DCAALO Cc1cc(C)c(C(=O)NC[C@H](C)[N@H+]2CCOC[C@@H]2C)c(=O)[nH]1 ZINC000074369623 396165701 /nfs/dbraw/zinc/16/57/01/396165701.db2.gz NGTRXITWUXEWEF-STQMWFEESA-N 1 2 307.394 0.831 50 0 DCAALO COc1ccccc1[C@H]1C[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000075604815 396182448 /nfs/dbraw/zinc/18/24/48/396182448.db2.gz GDMAUJYSURMVPL-CABCVRRESA-N 1 2 304.390 0.935 50 0 DCAALO NC(=O)c1cc([C@H]2CCC[N@H+](Cc3nnnn3C3CC3)C2)n[nH]1 ZINC000076060262 396195603 /nfs/dbraw/zinc/19/56/03/396195603.db2.gz GWMSHWNXGFBLHD-VIFPVBQESA-N 1 2 316.369 0.210 50 0 DCAALO NC(=O)c1cc([C@H]2CCC[N@@H+](Cc3nnnn3C3CC3)C2)n[nH]1 ZINC000076060262 396195609 /nfs/dbraw/zinc/19/56/09/396195609.db2.gz GWMSHWNXGFBLHD-VIFPVBQESA-N 1 2 316.369 0.210 50 0 DCAALO CC[C@@H]1CN(S(=O)(=O)[C@@H]2CCOC2)C[C@H]1[NH+]1CCOCC1 ZINC000330291781 159157530 /nfs/dbraw/zinc/15/75/30/159157530.db2.gz CYJMOMVIIGHYFL-MGPQQGTHSA-N 1 2 318.439 0.148 50 0 DCAALO CC1=C(C(N)=O)[C@H](c2ccccc2)N2NC(CCCO)=[NH+]C2=N1 ZINC000004177159 415130778 /nfs/dbraw/zinc/13/07/78/415130778.db2.gz LFXLZAQQWTZYFV-AWEZNQCLSA-N 1 2 313.361 0.848 50 0 DCAALO CC(=O)Nc1ccc(C(=S)N2CC[NH+](CCO)CC2)cc1 ZINC000025784833 415164025 /nfs/dbraw/zinc/16/40/25/415164025.db2.gz GKSPYNOUNFKVTB-UHFFFAOYSA-N 1 2 307.419 0.930 50 0 DCAALO NC(=O)CC1CC[NH+](Cc2nnnn2-c2ccccc2)CC1 ZINC000044951124 415239232 /nfs/dbraw/zinc/23/92/32/415239232.db2.gz RRKUTQQQOUHTBZ-UHFFFAOYSA-N 1 2 300.366 0.750 50 0 DCAALO C[C@H](C(=O)NCc1cccnc1N1CCOCC1)n1cc[nH+]c1 ZINC000045883364 415254851 /nfs/dbraw/zinc/25/48/51/415254851.db2.gz DXQDIDYFWGBWFN-CYBMUJFWSA-N 1 2 315.377 0.992 50 0 DCAALO CCn1cc(C[N@@H+]2CCCN(C(=O)c3ccnn3C)CC2)cn1 ZINC000069600250 415401966 /nfs/dbraw/zinc/40/19/66/415401966.db2.gz BAARIANZMLNIBS-UHFFFAOYSA-N 1 2 316.409 0.985 50 0 DCAALO CCn1cc(C[N@H+]2CCCN(C(=O)c3ccnn3C)CC2)cn1 ZINC000069600250 415401973 /nfs/dbraw/zinc/40/19/73/415401973.db2.gz BAARIANZMLNIBS-UHFFFAOYSA-N 1 2 316.409 0.985 50 0 DCAALO CC(C)c1nccc(CN2CCC3(CC2)C(=O)NCC[N@H+]3C)n1 ZINC000067725314 415385798 /nfs/dbraw/zinc/38/57/98/415385798.db2.gz ORSXMDFYYHUNJW-UHFFFAOYSA-N 1 2 317.437 0.996 50 0 DCAALO CC(C)c1nccc(CN2CCC3(CC2)C(=O)NCC[N@@H+]3C)n1 ZINC000067725314 415385809 /nfs/dbraw/zinc/38/58/09/415385809.db2.gz ORSXMDFYYHUNJW-UHFFFAOYSA-N 1 2 317.437 0.996 50 0 DCAALO O=C(COc1ccc(F)c(Cl)c1)N1CC[NH+](CCO)CC1 ZINC000075572283 415445035 /nfs/dbraw/zinc/44/50/35/415445035.db2.gz BTZQNWBDVXZQDQ-UHFFFAOYSA-N 1 2 316.760 0.994 50 0 DCAALO O=C(CCCNc1ncccn1)N[C@H]1CCc2[nH+]ccn2C1 ZINC000075572960 415448358 /nfs/dbraw/zinc/44/83/58/415448358.db2.gz HDQCCXXNTQGNMM-LBPRGKRZSA-N 1 2 300.366 0.996 50 0 DCAALO C[NH+](C)[C@H](C(=O)NCCc1n[nH]c(=O)[nH]1)c1ccccc1F ZINC000095358631 415553863 /nfs/dbraw/zinc/55/38/63/415553863.db2.gz SNADJFGPUCZRTL-LBPRGKRZSA-N 1 2 307.329 0.199 50 0 DCAALO O=C(Nc1cc(Br)c[nH]c1=O)[C@@H]1COCC[NH2+]1 ZINC000238115172 416329892 /nfs/dbraw/zinc/32/98/92/416329892.db2.gz LXMPJSBCYSEONV-QMMMGPOBSA-N 1 2 302.128 0.477 50 0 DCAALO C[C@@H]1C[N@H+](Cc2ccc3c(c2)oc(=O)n3C)C[C@H](C(N)=O)O1 ZINC000239667345 416330013 /nfs/dbraw/zinc/33/00/13/416330013.db2.gz BPQOJGAVASHTKN-NOZJJQNGSA-N 1 2 305.334 0.206 50 0 DCAALO C[C@@H]1C[N@@H+](Cc2ccc3c(c2)oc(=O)n3C)C[C@H](C(N)=O)O1 ZINC000239667345 416330014 /nfs/dbraw/zinc/33/00/14/416330014.db2.gz BPQOJGAVASHTKN-NOZJJQNGSA-N 1 2 305.334 0.206 50 0 DCAALO CO[C@H]1CCCN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000244723921 416330657 /nfs/dbraw/zinc/33/06/57/416330657.db2.gz MKBTUDNRPSPPJR-AWEZNQCLSA-N 1 2 319.409 0.236 50 0 DCAALO CC(=O)N[C@H]1C[C@H](c2nnc(C[NH+]3CCC(CO)CC3)n2C)C1 ZINC000244633735 416330890 /nfs/dbraw/zinc/33/08/90/416330890.db2.gz GIQARWZXTJJCKA-HDJSIYSDSA-N 1 2 321.425 0.402 50 0 DCAALO CCCCNC(=O)[C@@H](C)[NH+]1CCN(Cc2nnc(C)[nH]2)CC1 ZINC000583652271 416482040 /nfs/dbraw/zinc/48/20/40/416482040.db2.gz DIWPSQKXRHLTRK-GFCCVEGCSA-N 1 2 308.430 0.536 50 0 DCAALO CC(C)C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000373740096 416962879 /nfs/dbraw/zinc/96/28/79/416962879.db2.gz DQPXDFGXUPUONT-CHWSQXEVSA-N 1 2 304.394 0.819 50 0 DCAALO CC(C)C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000408523082 417166271 /nfs/dbraw/zinc/16/62/71/417166271.db2.gz ORUGOLSWZHUIDQ-GXTWGEPZSA-N 1 2 304.394 0.819 50 0 DCAALO C[C@@H](NC(=O)NCc1ccc[nH+]c1N(C)C)c1nncn1C ZINC000046287204 278326311 /nfs/dbraw/zinc/32/63/11/278326311.db2.gz SBSQQIAZBMCOOO-SNVBAGLBSA-N 1 2 303.370 0.837 50 0 DCAALO CC(C)OCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCC1 ZINC000069481970 279659620 /nfs/dbraw/zinc/65/96/20/279659620.db2.gz GNBVQNGCAGYZLE-CHWSQXEVSA-N 1 2 318.439 0.179 50 0 DCAALO O=C(c1cnccn1)N1CCCSC[C@H]1C[NH+]1CCOCC1 ZINC000090609129 304597339 /nfs/dbraw/zinc/59/73/39/304597339.db2.gz SPHNMKHLRJRTIU-CYBMUJFWSA-N 1 2 322.434 0.757 50 0 DCAALO O=S(=O)(N[C@H]1CCC[N@H+](Cc2cccnc2)C1)N1CCCC1 ZINC000534640942 334311170 /nfs/dbraw/zinc/31/11/70/334311170.db2.gz RZIAQLFUCFDQIA-HNNXBMFYSA-N 1 2 324.450 0.976 50 0 DCAALO O=S(=O)(N[C@H]1CCC[N@@H+](Cc2cccnc2)C1)N1CCCC1 ZINC000534640942 334311172 /nfs/dbraw/zinc/31/11/72/334311172.db2.gz RZIAQLFUCFDQIA-HNNXBMFYSA-N 1 2 324.450 0.976 50 0 DCAALO COC(=O)c1cc(O)cc(C(=O)NCCc2[nH+]ccn2C)c1 ZINC000534655279 334313778 /nfs/dbraw/zinc/31/37/78/334313778.db2.gz VSSLUXJFALUTFC-UHFFFAOYSA-N 1 2 303.318 0.885 50 0 DCAALO CC(C)n1cc([C@]2(O)CC[N@H+](Cc3nc(N(C)C)no3)C2)nn1 ZINC000285049509 535070033 /nfs/dbraw/zinc/07/00/33/535070033.db2.gz WNUNEBILQWAPBV-AWEZNQCLSA-N 1 2 321.385 0.402 50 0 DCAALO CC(C)n1cc([C@]2(O)CC[N@@H+](Cc3nc(N(C)C)no3)C2)nn1 ZINC000285049509 535070040 /nfs/dbraw/zinc/07/00/40/535070040.db2.gz WNUNEBILQWAPBV-AWEZNQCLSA-N 1 2 321.385 0.402 50 0 DCAALO O=C(NC[C@@H]1CCCOC1)N1CC[NH+](CCn2cncn2)CC1 ZINC000670440693 547090603 /nfs/dbraw/zinc/09/06/03/547090603.db2.gz MPOIOEHKGYVJBJ-AWEZNQCLSA-N 1 2 322.413 0.032 50 0 DCAALO COc1cccc(N2CC[N@H+](CCn3cnnc3C)CC2=O)c1 ZINC000670445967 547094485 /nfs/dbraw/zinc/09/44/85/547094485.db2.gz LMGNZXYSJQYWOR-UHFFFAOYSA-N 1 2 315.377 0.944 50 0 DCAALO COc1cccc(N2CC[N@@H+](CCn3cnnc3C)CC2=O)c1 ZINC000670445967 547094489 /nfs/dbraw/zinc/09/44/89/547094489.db2.gz LMGNZXYSJQYWOR-UHFFFAOYSA-N 1 2 315.377 0.944 50 0 DCAALO O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12 ZINC000031158705 663338620 /nfs/dbraw/zinc/33/86/20/663338620.db2.gz YNHVZXATNGMVNC-CABCVRRESA-N 1 2 323.356 0.659 50 0 DCAALO O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12 ZINC000031158705 663338621 /nfs/dbraw/zinc/33/86/21/663338621.db2.gz YNHVZXATNGMVNC-CABCVRRESA-N 1 2 323.356 0.659 50 0 DCAALO O=C1[C@H]2CCCN2C(=O)[C@H]2C[N@H+](Cc3ccsc3)CCN12 ZINC000014542986 685048432 /nfs/dbraw/zinc/04/84/32/685048432.db2.gz ZIVMRAXVPCXFJR-CHWSQXEVSA-N 1 2 305.403 0.766 50 0 DCAALO O=C1[C@H]2CCCN2C(=O)[C@H]2C[N@@H+](Cc3ccsc3)CCN12 ZINC000014542986 685048442 /nfs/dbraw/zinc/04/84/42/685048442.db2.gz ZIVMRAXVPCXFJR-CHWSQXEVSA-N 1 2 305.403 0.766 50 0 DCAALO COc1cc(N2CCC3(C[C@@H](C(=O)[O-])[N@H+](C)C3)CC2)nc(N)[nH+]1 ZINC000219566225 766270889 /nfs/dbraw/zinc/27/08/89/766270889.db2.gz NMOVACPPRTXYAA-JTQLQIEISA-N 1 2 321.381 0.443 50 0 DCAALO COc1cc(N2CCC3(C[C@@H](C(=O)[O-])[N@@H+](C)C3)CC2)nc(N)[nH+]1 ZINC000219566225 766270894 /nfs/dbraw/zinc/27/08/94/766270894.db2.gz NMOVACPPRTXYAA-JTQLQIEISA-N 1 2 321.381 0.443 50 0 DCAALO CCS(=O)(=O)NCC[N@@H+]1CCO[C@H](Cc2ccccc2)C1 ZINC000181545826 199314814 /nfs/dbraw/zinc/31/48/14/199314814.db2.gz JYWPZLKDNXVWKD-OAHLLOKOSA-N 1 2 312.435 0.869 50 0 DCAALO CCS(=O)(=O)NCC[N@H+]1CCO[C@H](Cc2ccccc2)C1 ZINC000181545826 199314816 /nfs/dbraw/zinc/31/48/16/199314816.db2.gz JYWPZLKDNXVWKD-OAHLLOKOSA-N 1 2 312.435 0.869 50 0 DCAALO C[C@H](NC(=O)N1C[C@H]([NH+]2CCOCC2)C[C@@H]1C)c1cn[nH]c1 ZINC000286770820 219157850 /nfs/dbraw/zinc/15/78/50/219157850.db2.gz QCUSJWVHNMIKNQ-SGMGOOAPSA-N 1 2 307.398 0.975 50 0 DCAALO Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000084012079 192395808 /nfs/dbraw/zinc/39/58/08/192395808.db2.gz VNKFGBHXSURZPN-KNXALSJPSA-N 1 2 320.437 0.757 50 0 DCAALO Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000084012079 192395811 /nfs/dbraw/zinc/39/58/11/192395811.db2.gz VNKFGBHXSURZPN-KNXALSJPSA-N 1 2 320.437 0.757 50 0 DCAALO CCCn1c(N)c(C(=O)C[NH+]2CCCCC2)c(=O)n(C)c1=O ZINC000003325571 181005516 /nfs/dbraw/zinc/00/55/16/181005516.db2.gz FFAWSQXYMFMSCM-UHFFFAOYSA-N 1 2 308.382 0.208 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)N[C@H]1COc2ccccc2C1 ZINC000015787237 182017775 /nfs/dbraw/zinc/01/77/75/182017775.db2.gz DHBZUBVCQZDMPN-CQSZACIVSA-N 1 2 305.378 0.622 50 0 DCAALO CN1C(=O)[C@H]2C[N@@H+](CCc3ccccc3)CN[C@H]2N(C)C1=O ZINC000019322218 182115265 /nfs/dbraw/zinc/11/52/65/182115265.db2.gz ZBNKICCIUZBYMP-KBPBESRZSA-N 1 2 302.378 0.558 50 0 DCAALO CN1C(=O)[C@H]2C[N@H+](CCc3ccccc3)CN[C@H]2N(C)C1=O ZINC000019322218 182115267 /nfs/dbraw/zinc/11/52/67/182115267.db2.gz ZBNKICCIUZBYMP-KBPBESRZSA-N 1 2 302.378 0.558 50 0 DCAALO Cc1ccc(NC(=O)CN2CC[NH+]([C@H](C)C(N)=O)CC2)cc1 ZINC000023249010 182354782 /nfs/dbraw/zinc/35/47/82/182354782.db2.gz ALACSWXQSMHLEM-CYBMUJFWSA-N 1 2 304.394 0.425 50 0 DCAALO Cn1ccc(C(=O)N2CC[NH+](Cc3ccco3)CC2)cc1=O ZINC000040496711 183081266 /nfs/dbraw/zinc/08/12/66/183081266.db2.gz NMYPZSFEMUZRGX-UHFFFAOYSA-N 1 2 301.346 0.936 50 0 DCAALO CCOC(=O)CCC(=O)N1CC[NH+](CCn2cccn2)CC1 ZINC000062021963 184201708 /nfs/dbraw/zinc/20/17/08/184201708.db2.gz LOMNOIBHFNOWLX-UHFFFAOYSA-N 1 2 308.382 0.371 50 0 DCAALO O=S(=O)(c1cccnc1)N1CC[NH+](CCn2cccn2)CC1 ZINC000064141089 184292639 /nfs/dbraw/zinc/29/26/39/184292639.db2.gz DFUSBPIOQMSAFW-UHFFFAOYSA-N 1 2 321.406 0.285 50 0 DCAALO COC[C@H](O)CN(C)C(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000065427626 184343416 /nfs/dbraw/zinc/34/34/16/184343416.db2.gz IIDFBRSLISQVIT-CQSZACIVSA-N 1 2 322.409 0.831 50 0 DCAALO COC[C@@H](O)CN(C)C(=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000065440632 184345742 /nfs/dbraw/zinc/34/57/42/184345742.db2.gz IIWNIADVUXQMPL-AWEZNQCLSA-N 1 2 322.409 0.831 50 0 DCAALO CC(C)[N@H+](CC(N)=O)Cc1nc2cc(F)ccc2n(C)c1=O ZINC000065479580 184352454 /nfs/dbraw/zinc/35/24/54/184352454.db2.gz FUHOHORKEZLTIT-UHFFFAOYSA-N 1 2 306.341 0.768 50 0 DCAALO CC(C)[N@@H+](CC(N)=O)Cc1nc2cc(F)ccc2n(C)c1=O ZINC000065479580 184352456 /nfs/dbraw/zinc/35/24/56/184352456.db2.gz FUHOHORKEZLTIT-UHFFFAOYSA-N 1 2 306.341 0.768 50 0 DCAALO CCNC(=O)NC(=O)[C@H](C)Sc1[nH+]cnc2c1cnn2C ZINC000011680503 395686769 /nfs/dbraw/zinc/68/67/69/395686769.db2.gz SXWQEPNVLLOTNC-ZETCQYMHSA-N 1 2 308.367 0.690 50 0 DCAALO Fc1ccccc1C[NH+]1CCN(c2ccc3nnnn3n2)CC1 ZINC000014068247 395689092 /nfs/dbraw/zinc/68/90/92/395689092.db2.gz FASHTPCQBOCVPZ-UHFFFAOYSA-N 1 2 313.340 0.981 50 0 DCAALO CC(=O)N1CC[NH+](CCC(=O)Nc2sccc2C(N)=O)CC1 ZINC000014166252 395689232 /nfs/dbraw/zinc/68/92/32/395689232.db2.gz DSLBXGUSAATOST-UHFFFAOYSA-N 1 2 324.406 0.340 50 0 DCAALO Cc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@@H](C)C2 ZINC000020591376 395691344 /nfs/dbraw/zinc/69/13/44/395691344.db2.gz RYBQITVLNRTVGL-NSHDSACASA-N 1 2 304.394 0.664 50 0 DCAALO CCc1nnc(C[N@H+]2C[C@@H](C(C)C)[C@H](NS(C)(=O)=O)C2)o1 ZINC000085533966 395701495 /nfs/dbraw/zinc/70/14/95/395701495.db2.gz QOYVLTKSMDERNZ-WDEREUQCSA-N 1 2 316.427 0.638 50 0 DCAALO CCc1nnc(C[N@@H+]2C[C@@H](C(C)C)[C@H](NS(C)(=O)=O)C2)o1 ZINC000085533966 395701498 /nfs/dbraw/zinc/70/14/98/395701498.db2.gz QOYVLTKSMDERNZ-WDEREUQCSA-N 1 2 316.427 0.638 50 0 DCAALO CCNc1nc(-n2nc(C)cc2C)nc(N2CCOCC2)[nH+]1 ZINC000033359750 395717186 /nfs/dbraw/zinc/71/71/86/395717186.db2.gz IBWUBFIUZPDKJS-UHFFFAOYSA-N 1 2 303.370 0.943 50 0 DCAALO C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CC[NH+](C)CC1 ZINC000027976252 395695521 /nfs/dbraw/zinc/69/55/21/395695521.db2.gz DIAOZQJGXAHPRX-LBPRGKRZSA-N 1 2 316.365 0.204 50 0 DCAALO Nc1ncccc1C[N@@H+]1CCN(C(=O)c2ccc[nH]2)C[C@@H](O)C1 ZINC000097324067 395757096 /nfs/dbraw/zinc/75/70/96/395757096.db2.gz BORTWAWVKNNZJJ-ZDUSSCGKSA-N 1 2 315.377 0.311 50 0 DCAALO Nc1ncccc1C[N@H+]1CCN(C(=O)c2ccc[nH]2)C[C@@H](O)C1 ZINC000097324067 395757097 /nfs/dbraw/zinc/75/70/97/395757097.db2.gz BORTWAWVKNNZJJ-ZDUSSCGKSA-N 1 2 315.377 0.311 50 0 DCAALO O=C(Cn1cccn1)NCc1ccc[nH+]c1N1CCC[C@@H](O)C1 ZINC000042992781 395751208 /nfs/dbraw/zinc/75/12/08/395751208.db2.gz RNSGMVGRZDCABY-CQSZACIVSA-N 1 2 315.377 0.556 50 0 DCAALO CN(C)c1noc(CNC(=O)[C@H]2COCC[N@@H+]2CC2CCC2)n1 ZINC000193900061 395781821 /nfs/dbraw/zinc/78/18/21/395781821.db2.gz YTTYCZNWFSOPJE-GFCCVEGCSA-N 1 2 323.397 0.253 50 0 DCAALO CN(C)c1noc(CNC(=O)[C@H]2COCC[N@H+]2CC2CCC2)n1 ZINC000193900061 395781826 /nfs/dbraw/zinc/78/18/26/395781826.db2.gz YTTYCZNWFSOPJE-GFCCVEGCSA-N 1 2 323.397 0.253 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)N1CCN(c2cnccn2)CC1 ZINC000047027548 395786167 /nfs/dbraw/zinc/78/61/67/395786167.db2.gz WVUCYEXDADZYFQ-CYBMUJFWSA-N 1 2 315.381 0.593 50 0 DCAALO O=C(NCCCNc1cccc[nH+]1)N[C@H]1CCCCNC1=O ZINC000045666986 395764473 /nfs/dbraw/zinc/76/44/73/395764473.db2.gz RUQHWWZKSSJIOR-LBPRGKRZSA-N 1 2 305.382 0.852 50 0 DCAALO Cc1cc2ncn(C[C@H](O)C[N@@H+]3CCNC(=O)C3)c2cc1C ZINC000051114707 395845413 /nfs/dbraw/zinc/84/54/13/395845413.db2.gz CVGOOBIETGFFDX-CYBMUJFWSA-N 1 2 302.378 0.446 50 0 DCAALO Cc1cc2ncn(C[C@H](O)C[N@H+]3CCNC(=O)C3)c2cc1C ZINC000051114707 395845415 /nfs/dbraw/zinc/84/54/15/395845415.db2.gz CVGOOBIETGFFDX-CYBMUJFWSA-N 1 2 302.378 0.446 50 0 DCAALO CC(CO)(CO)NC(=O)/C=C\c1ccc(-n2cc[nH+]c2)cc1 ZINC000221883364 395850970 /nfs/dbraw/zinc/85/09/70/395850970.db2.gz HXGINBYHERRSAV-DAXSKMNVSA-N 1 2 301.346 0.745 50 0 DCAALO C[C@@H](CNC(=O)c1cc2ccccc2c(=O)[nH]1)[NH+]1CCOCC1 ZINC000047639064 395798572 /nfs/dbraw/zinc/79/85/72/395798572.db2.gz DSGCGIHPILYXHT-LBPRGKRZSA-N 1 2 315.373 0.979 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000054389033 395899469 /nfs/dbraw/zinc/89/94/69/395899469.db2.gz RGHYYRXQWXMRCU-UHFFFAOYSA-N 1 2 303.288 0.493 50 0 DCAALO NC(=O)C[N@H+]1CCCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000054389033 395899470 /nfs/dbraw/zinc/89/94/70/395899470.db2.gz RGHYYRXQWXMRCU-UHFFFAOYSA-N 1 2 303.288 0.493 50 0 DCAALO C[C@@H]1CN(C(=O)CCNc2[nH+]cnc3c2cnn3C)C[C@@H](C)O1 ZINC000052445203 395863280 /nfs/dbraw/zinc/86/32/80/395863280.db2.gz ZZRXCECZQRXLSN-GHMZBOCLSA-N 1 2 318.381 0.801 50 0 DCAALO C[C@@H]1CN(C(=O)[C@H]2CCN(C)C(=O)C2)C[C@@H]1[NH+]1CCOCC1 ZINC000229304561 395873772 /nfs/dbraw/zinc/87/37/72/395873772.db2.gz KEJLBYXBBNYFPE-RDBSUJKOSA-N 1 2 309.410 0.034 50 0 DCAALO COc1ccc(C[N@@H+]2CC[C@H](NC(=O)c3cnccn3)C2)cn1 ZINC000065267312 395991637 /nfs/dbraw/zinc/99/16/37/395991637.db2.gz MPHKQUWYTYGUHT-ZDUSSCGKSA-N 1 2 313.361 0.885 50 0 DCAALO COc1ccc(C[N@H+]2CC[C@H](NC(=O)c3cnccn3)C2)cn1 ZINC000065267312 395991639 /nfs/dbraw/zinc/99/16/39/395991639.db2.gz MPHKQUWYTYGUHT-ZDUSSCGKSA-N 1 2 313.361 0.885 50 0 DCAALO O=C(Cn1ncccc1=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000253473645 396029608 /nfs/dbraw/zinc/02/96/08/396029608.db2.gz WXGSZSNRBISKTB-CYBMUJFWSA-N 1 2 300.318 0.318 50 0 DCAALO CC[N@H+](CC(=O)NC(C)C)[C@@H]1CCCN(c2cnn(C)c2)C1=O ZINC000152337026 396006625 /nfs/dbraw/zinc/00/66/25/396006625.db2.gz NLEKEMAZSRUJFQ-CQSZACIVSA-N 1 2 321.425 0.762 50 0 DCAALO CC[N@@H+](CC(=O)NC(C)C)[C@@H]1CCCN(c2cnn(C)c2)C1=O ZINC000152337026 396006631 /nfs/dbraw/zinc/00/66/31/396006631.db2.gz NLEKEMAZSRUJFQ-CQSZACIVSA-N 1 2 321.425 0.762 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2cccnc2OC)CC1 ZINC000071881962 396122939 /nfs/dbraw/zinc/12/29/39/396122939.db2.gz UHXTXGOGJTWSJX-ZDUSSCGKSA-N 1 2 323.393 0.245 50 0 DCAALO Cc1cc(C)n([C@H]2CCN(C(=O)c3cn4c(n3)C[NH2+]CC4)C2)n1 ZINC000072167320 396127335 /nfs/dbraw/zinc/12/73/35/396127335.db2.gz BDRNVKRBTNAIOW-ZDUSSCGKSA-N 1 2 314.393 0.887 50 0 DCAALO CC(C)n1cnnc1[C@@H](C)NC(=O)c1cn2c(n1)C[NH2+]CC2 ZINC000072138995 396127472 /nfs/dbraw/zinc/12/74/72/396127472.db2.gz WPHKYEVBPYQZRH-SNVBAGLBSA-N 1 2 303.370 0.650 50 0 DCAALO COCCc1noc(CN2CCN(Cc3[nH+]ccn3C)CC2)n1 ZINC000069452886 396078977 /nfs/dbraw/zinc/07/89/77/396078977.db2.gz KADSRLSTHRWSQM-UHFFFAOYSA-N 1 2 320.397 0.310 50 0 DCAALO CCc1noc([C@@H](C)[NH+]2CCC(NS(C)(=O)=O)CC2)n1 ZINC000069538947 396083091 /nfs/dbraw/zinc/08/30/91/396083091.db2.gz CQYJHWLQNHGNHX-SECBINFHSA-N 1 2 302.400 0.707 50 0 DCAALO CCOC(=O)C1=C(N)N2CC[NH+]=C2N2N=Cc3ccccc3[C@H]12 ZINC000075286722 396179568 /nfs/dbraw/zinc/17/95/68/396179568.db2.gz BICJTFROZRDEPO-CYBMUJFWSA-N 1 2 311.345 0.796 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](Cc1nc(-c3ccccn3)no1)CC2 ZINC000076064803 396195566 /nfs/dbraw/zinc/19/55/66/396195566.db2.gz RAKWPYDVJOTNKO-UHFFFAOYSA-N 1 2 324.344 0.784 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](Cc1nc(-c3ccccn3)no1)CC2 ZINC000076064803 396195569 /nfs/dbraw/zinc/19/55/69/396195569.db2.gz RAKWPYDVJOTNKO-UHFFFAOYSA-N 1 2 324.344 0.784 50 0 DCAALO C[C@@H]1C[NH+]=C(N2CCN(c3ncnc4n[nH]cc43)CC2)S1 ZINC000076064094 396195640 /nfs/dbraw/zinc/19/56/40/396195640.db2.gz VMQARDXMZQDKLC-SECBINFHSA-N 1 2 303.395 0.966 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)NC(C1CC1)C1CC1)CC2 ZINC000076064794 396196075 /nfs/dbraw/zinc/19/60/75/396196075.db2.gz ZHSKVXPHWDQFJM-UHFFFAOYSA-N 1 2 316.405 0.443 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](CC(=O)NC(C1CC1)C1CC1)CC2 ZINC000076064794 396196077 /nfs/dbraw/zinc/19/60/77/396196077.db2.gz ZHSKVXPHWDQFJM-UHFFFAOYSA-N 1 2 316.405 0.443 50 0 DCAALO Cn1ncc2c1nc[nH+]c2NCCC(=O)NCc1ccccn1 ZINC000183953991 396279094 /nfs/dbraw/zinc/27/90/94/396279094.db2.gz AQDBBRINZFZOED-UHFFFAOYSA-N 1 2 311.349 0.877 50 0 DCAALO O=C(/C=C\C=C(Cl)Cl)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000606445857 397681900 /nfs/dbraw/zinc/68/19/00/397681900.db2.gz CNPNRARIXDEXQU-BRPGZNNISA-N 1 2 309.193 0.671 50 0 DCAALO COC(=O)[C@H]1CCCC[N@@H+]1CCn1nc2ccccn2c1=O ZINC000026910422 415168350 /nfs/dbraw/zinc/16/83/50/415168350.db2.gz UHOASVNRVAOVBJ-GFCCVEGCSA-N 1 2 304.350 0.524 50 0 DCAALO COC(=O)[C@H]1CCCC[N@H+]1CCn1nc2ccccn2c1=O ZINC000026910422 415168361 /nfs/dbraw/zinc/16/83/61/415168361.db2.gz UHOASVNRVAOVBJ-GFCCVEGCSA-N 1 2 304.350 0.524 50 0 DCAALO CN1N=C(C(=O)N2CC[NH+](Cc3ccncc3)CC2)CCC1=O ZINC000044889445 415229856 /nfs/dbraw/zinc/22/98/56/415229856.db2.gz QPLKXHBHFADWBY-UHFFFAOYSA-N 1 2 315.377 0.334 50 0 DCAALO CC(C)N1C[C@@H](NC(=O)N[C@H](C)C[NH+]2CCOCC2)CC1=O ZINC000072293237 415415286 /nfs/dbraw/zinc/41/52/86/415415286.db2.gz NDYVYDAWJIEPBS-OLZOCXBDSA-N 1 2 312.414 0.016 50 0 DCAALO CCN(C(=O)C[N@@H+]1CCCC[C@H]1C(=O)N1CCOCC1)C1CC1 ZINC000066892448 415370723 /nfs/dbraw/zinc/37/07/23/415370723.db2.gz QONLPVIPCAZOGU-HNNXBMFYSA-N 1 2 323.437 0.711 50 0 DCAALO CCN(C(=O)C[N@H+]1CCCC[C@H]1C(=O)N1CCOCC1)C1CC1 ZINC000066892448 415370731 /nfs/dbraw/zinc/37/07/31/415370731.db2.gz QONLPVIPCAZOGU-HNNXBMFYSA-N 1 2 323.437 0.711 50 0 DCAALO C[C@H]1CN(C(=O)c2ccc3nncn3c2)C[C@@H]1[NH+]1CCOCC1 ZINC000078896749 415472381 /nfs/dbraw/zinc/47/23/81/415472381.db2.gz XSEOCTJFYMTGHF-JSGCOSHPSA-N 1 2 315.377 0.522 50 0 DCAALO Nc1[nH+]c(N2CCC3(CC2)OCCC[C@H]3O)cc2nncn21 ZINC000095355057 415554495 /nfs/dbraw/zinc/55/44/95/415554495.db2.gz YMYITGGRQWLQAX-SNVBAGLBSA-N 1 2 304.354 0.217 50 0 DCAALO CCc1ncc(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)cn1 ZINC000095383871 415556470 /nfs/dbraw/zinc/55/64/70/415556470.db2.gz REFZZLIMHUULRX-AWEZNQCLSA-N 1 2 304.394 0.976 50 0 DCAALO Cc1nnnn1-c1cccc(C(=O)N2CCc3[nH]c[nH+]c3C2)c1 ZINC000095382062 415558860 /nfs/dbraw/zinc/55/88/60/415558860.db2.gz LUAXJKMCKGZZNQ-UHFFFAOYSA-N 1 2 309.333 0.892 50 0 DCAALO Cc1nnnn1-c1cccc(C(=O)N2CCc3[nH+]c[nH]c3C2)c1 ZINC000095382062 415558864 /nfs/dbraw/zinc/55/88/64/415558864.db2.gz LUAXJKMCKGZZNQ-UHFFFAOYSA-N 1 2 309.333 0.892 50 0 DCAALO CC[N@H+](C)[C@@H](C(=O)O[C@H](C)C(=O)NC(N)=O)c1ccccc1 ZINC000106872492 415652320 /nfs/dbraw/zinc/65/23/20/415652320.db2.gz SMGGKXCBFQDLNG-ZYHUDNBSSA-N 1 2 307.350 0.806 50 0 DCAALO CC[N@@H+](C)[C@@H](C(=O)O[C@H](C)C(=O)NC(N)=O)c1ccccc1 ZINC000106872492 415652322 /nfs/dbraw/zinc/65/23/22/415652322.db2.gz SMGGKXCBFQDLNG-ZYHUDNBSSA-N 1 2 307.350 0.806 50 0 DCAALO CN(C[C@@H](O)C[NH+]1CCOCC1)c1noc(-c2ccccc2)n1 ZINC000157910966 416000178 /nfs/dbraw/zinc/00/01/78/416000178.db2.gz KWEJWYJEHLTWOQ-CQSZACIVSA-N 1 2 318.377 0.866 50 0 DCAALO CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCCn2nc(C)cc2C1 ZINC000299802650 416072010 /nfs/dbraw/zinc/07/20/10/416072010.db2.gz UYVLFLIPSBSXGN-AWEZNQCLSA-N 1 2 319.409 0.134 50 0 DCAALO CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCCn2nc(C)cc2C1 ZINC000299802650 416072011 /nfs/dbraw/zinc/07/20/11/416072011.db2.gz UYVLFLIPSBSXGN-AWEZNQCLSA-N 1 2 319.409 0.134 50 0 DCAALO COc1ccc(C(=O)N2CC[C@@H]([NH+]3CCN(C)CC3)C2)cc1O ZINC000216198186 416327498 /nfs/dbraw/zinc/32/74/98/416327498.db2.gz VKCMBTCPMJFBCG-CQSZACIVSA-N 1 2 319.405 0.863 50 0 DCAALO O=C(N[C@H]1CCN(c2ccccc2Cl)C1=O)[C@H]1COCC[NH2+]1 ZINC000237907278 416329291 /nfs/dbraw/zinc/32/92/91/416329291.db2.gz MWJDTMOFEJSKCQ-NWDGAFQWSA-N 1 2 323.780 0.550 50 0 DCAALO Cc1nc(NCCSc2nnnn2C)cc([C@@H]2CCOC2)[nH+]1 ZINC000426698172 416781360 /nfs/dbraw/zinc/78/13/60/416781360.db2.gz DPJCWSWDUUYKJE-SNVBAGLBSA-N 1 2 321.410 1.017 50 0 DCAALO C[N@@H+]1CCc2c(sc3c2c(NCCO)nc2nnnn23)C1 ZINC000020533405 277187221 /nfs/dbraw/zinc/18/72/21/277187221.db2.gz URCDDWPIVGZRTF-UHFFFAOYSA-N 1 2 305.367 0.126 50 0 DCAALO C[N@H+]1CCc2c(sc3c2c(NCCO)nc2nnnn23)C1 ZINC000020533405 277187222 /nfs/dbraw/zinc/18/72/22/277187222.db2.gz URCDDWPIVGZRTF-UHFFFAOYSA-N 1 2 305.367 0.126 50 0 DCAALO CN1CC[C@@H](NC(=O)N2CCC(Cn3cc[nH+]c3)CC2)C1=O ZINC000534675239 334320560 /nfs/dbraw/zinc/32/05/60/334320560.db2.gz UCKJPRJHFYEWHJ-CYBMUJFWSA-N 1 2 305.382 0.535 50 0 DCAALO O=C(CCCc1cn[nH]c1)N1CC[NH+](CCn2cncn2)CC1 ZINC000082096235 545696637 /nfs/dbraw/zinc/69/66/37/545696637.db2.gz BPZAPKLBRMTMOR-UHFFFAOYSA-N 1 2 317.397 0.168 50 0 DCAALO CSc1nnc(CN(C)C[C@@H](O)C[NH+]2CCOCC2)s1 ZINC000083246006 545698123 /nfs/dbraw/zinc/69/81/23/545698123.db2.gz JNFRHZSKCLTXOP-SNVBAGLBSA-N 1 2 318.468 0.385 50 0 DCAALO O=C(Cc1n[nH]c(=O)[nH]1)N1CCC([NH+]2CCSCC2)CC1 ZINC000426434180 661587094 /nfs/dbraw/zinc/58/70/94/661587094.db2.gz YHEWNFJNPKEDMG-UHFFFAOYSA-N 1 2 311.411 0.093 50 0 DCAALO Cc1cc(C[C@@H]2C[N@H+](CC(=O)Nc3ccn(C)n3)C[C@H]2O)on1 ZINC001704338533 1179977716 /nfs/dbraw/zinc/97/77/16/1179977716.db2.gz UHXWEIAUMCJJJU-DGCLKSJQSA-N 1 2 319.365 0.190 50 0 DCAALO Cc1cc(C[C@@H]2C[N@@H+](CC(=O)Nc3ccn(C)n3)C[C@H]2O)on1 ZINC001704338533 1179977720 /nfs/dbraw/zinc/97/77/20/1179977720.db2.gz UHXWEIAUMCJJJU-DGCLKSJQSA-N 1 2 319.365 0.190 50 0 DCAALO Cc1nnc([C@@H]2CCN(C(=O)CCO)CC[N@H+]2CC(C)C)[nH]1 ZINC000675013911 748025901 /nfs/dbraw/zinc/02/59/01/748025901.db2.gz RUNJQVZZZSLETJ-ZDUSSCGKSA-N 1 2 309.414 0.727 50 0 DCAALO Cc1nnc([C@@H]2CCN(C(=O)CCO)CC[N@@H+]2CC(C)C)[nH]1 ZINC000675013911 748025909 /nfs/dbraw/zinc/02/59/09/748025909.db2.gz RUNJQVZZZSLETJ-ZDUSSCGKSA-N 1 2 309.414 0.727 50 0 DCAALO COc1cccnc1NC(=O)NCC[N@@H+]1CCC2(C1)OCCO2 ZINC000952884375 768953249 /nfs/dbraw/zinc/95/32/49/768953249.db2.gz ZKFBRFUGABLRJE-UHFFFAOYSA-N 1 2 322.365 0.661 50 0 DCAALO COc1cccnc1NC(=O)NCC[N@H+]1CCC2(C1)OCCO2 ZINC000952884375 768953251 /nfs/dbraw/zinc/95/32/51/768953251.db2.gz ZKFBRFUGABLRJE-UHFFFAOYSA-N 1 2 322.365 0.661 50 0 DCAALO COCCn1ccnc1C[N@@H+]1C[C@H](O)[C@H](Cc2cc(C)n[nH]2)C1 ZINC001529173528 1014512463 /nfs/dbraw/zinc/51/24/63/1014512463.db2.gz XXAHZQZVRXYCFU-HIFRSBDPSA-N 1 2 319.409 0.596 50 0 DCAALO COCCn1ccnc1C[N@H+]1C[C@H](O)[C@H](Cc2cc(C)n[nH]2)C1 ZINC001529173528 1014512473 /nfs/dbraw/zinc/51/24/73/1014512473.db2.gz XXAHZQZVRXYCFU-HIFRSBDPSA-N 1 2 319.409 0.596 50 0 DCAALO COCCn1ccnc1C[N@@H+]1C[C@H](O)[C@H](Cc2cc(C)[nH]n2)C1 ZINC001529173528 1014512481 /nfs/dbraw/zinc/51/24/81/1014512481.db2.gz XXAHZQZVRXYCFU-HIFRSBDPSA-N 1 2 319.409 0.596 50 0 DCAALO COCCn1ccnc1C[N@H+]1C[C@H](O)[C@H](Cc2cc(C)[nH]n2)C1 ZINC001529173528 1014512489 /nfs/dbraw/zinc/51/24/89/1014512489.db2.gz XXAHZQZVRXYCFU-HIFRSBDPSA-N 1 2 319.409 0.596 50 0 DCAALO CN(C)C(=O)C[NH+]1CCN(C(=O)/C=C\c2ccsc2)CC1 ZINC000096869784 185389989 /nfs/dbraw/zinc/38/99/89/185389989.db2.gz AQVRBWYPNNZDNJ-ARJAWSKDSA-N 1 2 307.419 0.994 50 0 DCAALO CCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1OCC ZINC000072162676 191063191 /nfs/dbraw/zinc/06/31/91/191063191.db2.gz VANDJLUIICTQIE-CQSZACIVSA-N 1 2 319.405 0.912 50 0 DCAALO CCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1OCC ZINC000072162676 191063194 /nfs/dbraw/zinc/06/31/94/191063194.db2.gz VANDJLUIICTQIE-CQSZACIVSA-N 1 2 319.405 0.912 50 0 DCAALO NC(=O)[C@H]1CCCN(c2cc(N3CCC[C@@H]3CO)nc[nH+]2)C1 ZINC000072275996 191097387 /nfs/dbraw/zinc/09/73/87/191097387.db2.gz OEJNSUZEJFEMML-NWDGAFQWSA-N 1 2 305.382 0.139 50 0 DCAALO NC(=O)[C@H]1CCCN(c2cc(N3CCC[C@@H]3CO)[nH+]cn2)C1 ZINC000072275996 191097390 /nfs/dbraw/zinc/09/73/90/191097390.db2.gz OEJNSUZEJFEMML-NWDGAFQWSA-N 1 2 305.382 0.139 50 0 DCAALO CCCS(=O)(=O)[C@H](C)C(=O)N[C@H]1CCc2[nH+]c(C)cn2C1 ZINC000072279110 191099616 /nfs/dbraw/zinc/09/96/16/191099616.db2.gz IWGXCURBXBIFGP-NEPJUHHUSA-N 1 2 313.423 0.836 50 0 DCAALO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cccs1 ZINC000072288531 191107365 /nfs/dbraw/zinc/10/73/65/191107365.db2.gz ZUHFFCRMXJXYGW-GFCCVEGCSA-N 1 2 323.418 0.411 50 0 DCAALO Cn1nc2c(cc1=O)C[N@@H+](Cc1nnc(-c3ccco3)o1)CC2 ZINC000072302419 191115561 /nfs/dbraw/zinc/11/55/61/191115561.db2.gz SOZAHUYRIFMWSN-UHFFFAOYSA-N 1 2 313.317 0.982 50 0 DCAALO Cn1nc2c(cc1=O)C[N@H+](Cc1nnc(-c3ccco3)o1)CC2 ZINC000072302419 191115564 /nfs/dbraw/zinc/11/55/64/191115564.db2.gz SOZAHUYRIFMWSN-UHFFFAOYSA-N 1 2 313.317 0.982 50 0 DCAALO C[C@H](CNC(=O)Nc1ccn(CC(F)F)n1)[NH+]1CCOCC1 ZINC000072313320 191119878 /nfs/dbraw/zinc/11/98/78/191119878.db2.gz NDMWUTWJTPUYRJ-SNVBAGLBSA-N 1 2 317.340 0.990 50 0 DCAALO CCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)Cn1cc[nH+]c1 ZINC000091303952 193036237 /nfs/dbraw/zinc/03/62/37/193036237.db2.gz PKKUPBWSXBKMDK-RYUDHWBXSA-N 1 2 314.411 0.059 50 0 DCAALO Cc1nc(N2CCC3(CCC(=O)N(CCO)C3)CC2)cc[nH+]1 ZINC000092099493 193158811 /nfs/dbraw/zinc/15/88/11/193158811.db2.gz UQFJFMWYKGECNJ-UHFFFAOYSA-N 1 2 304.394 0.986 50 0 DCAALO CC(C)C[C@H](CNC(=O)c1ccc[n+]([O-])c1)[NH+]1CCOCC1 ZINC000022970150 182344215 /nfs/dbraw/zinc/34/42/15/182344215.db2.gz CPDIWUCIHQGDKB-OAHLLOKOSA-N 1 2 307.394 0.797 50 0 DCAALO O=C(CCn1ncc2ccccc21)NCC[NH+]1CCOCC1 ZINC000040768969 183131344 /nfs/dbraw/zinc/13/13/44/183131344.db2.gz ZRFQGVVHXHUBEH-UHFFFAOYSA-N 1 2 302.378 0.875 50 0 DCAALO O=C(NCCc1cn2ccccc2[nH+]1)[C@H]1CCS(=O)(=O)C1 ZINC000041902691 183224317 /nfs/dbraw/zinc/22/43/17/183224317.db2.gz CHEVAJXSFLFFJG-NSHDSACASA-N 1 2 307.375 0.428 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000042536253 183282285 /nfs/dbraw/zinc/28/22/85/183282285.db2.gz ASXWVLPQBPUIDP-RYUDHWBXSA-N 1 2 314.411 0.059 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)CCC(=O)N1CCOCC1 ZINC000043051170 183333062 /nfs/dbraw/zinc/33/30/62/183333062.db2.gz OUFLGGGSQJDMEQ-UHFFFAOYSA-N 1 2 320.393 0.403 50 0 DCAALO O=C(NCCn1cc[nH+]c1)N1CCN(c2ccccn2)CC1 ZINC000043311740 183354441 /nfs/dbraw/zinc/35/44/41/183354441.db2.gz XOFRVMSXRAFSMR-UHFFFAOYSA-N 1 2 300.366 0.810 50 0 DCAALO CCN(CC)S(=O)(=O)NC[C@@H](C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000058328849 184105639 /nfs/dbraw/zinc/10/56/39/184105639.db2.gz YDZVLMYBGIWPJM-UPJWGTAASA-N 1 2 307.460 0.660 50 0 DCAALO CCN(CC)S(=O)(=O)NC[C@@H](C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000058328849 184105640 /nfs/dbraw/zinc/10/56/40/184105640.db2.gz YDZVLMYBGIWPJM-UPJWGTAASA-N 1 2 307.460 0.660 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)CCc2ccc3c(c2)OCO3)C1 ZINC000058332533 184106471 /nfs/dbraw/zinc/10/64/71/184106471.db2.gz ABZHXYYJGGBRDS-ZDUSSCGKSA-N 1 2 306.362 0.795 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)CCc2ccc3c(c2)OCO3)C1 ZINC000058332533 184106473 /nfs/dbraw/zinc/10/64/73/184106473.db2.gz ABZHXYYJGGBRDS-ZDUSSCGKSA-N 1 2 306.362 0.795 50 0 DCAALO CC[NH+]1CCN(C2=NCCN2S(=O)(=O)c2ccccc2)CC1 ZINC000064929824 184306197 /nfs/dbraw/zinc/30/61/97/184306197.db2.gz VFTHZTWMHLQXRJ-UHFFFAOYSA-N 1 2 322.434 0.684 50 0 DCAALO C[C@@H]1C[N@@H+](CCNC(=O)NCc2nnc3n2CCC3)C[C@H](C)O1 ZINC000065440783 184345205 /nfs/dbraw/zinc/34/52/05/184345205.db2.gz YOZDIRKLROSUCH-TXEJJXNPSA-N 1 2 322.413 0.133 50 0 DCAALO C[C@@H]1C[N@H+](CCNC(=O)NCc2nnc3n2CCC3)C[C@H](C)O1 ZINC000065440783 184345207 /nfs/dbraw/zinc/34/52/07/184345207.db2.gz YOZDIRKLROSUCH-TXEJJXNPSA-N 1 2 322.413 0.133 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)CCn2cnnn2)CC1 ZINC000524735484 257213121 /nfs/dbraw/zinc/21/31/21/257213121.db2.gz FHEKAEJGLLZXOV-UHFFFAOYSA-N 1 2 319.369 0.012 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)N1CCN(c2cnccn2)CC1 ZINC000426491345 257248222 /nfs/dbraw/zinc/24/82/22/257248222.db2.gz CNXVLEYAWHLHJK-UHFFFAOYSA-N 1 2 301.354 0.274 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)N1CCN(c2cnccn2)CC1 ZINC000426491345 257248224 /nfs/dbraw/zinc/24/82/24/257248224.db2.gz CNXVLEYAWHLHJK-UHFFFAOYSA-N 1 2 301.354 0.274 50 0 DCAALO O=C(C[NH+]1CCN(c2ncnc3n[nH]cc32)CC1)N1CCCC1 ZINC000014230382 395689297 /nfs/dbraw/zinc/68/92/97/395689297.db2.gz UGCGNRUWSGSTPR-UHFFFAOYSA-N 1 2 315.381 0.097 50 0 DCAALO O=S(=O)(C1CC1)N1CC[NH+](C[C@@H](O)c2ccco2)CC1 ZINC000085467166 395700980 /nfs/dbraw/zinc/70/09/80/395700980.db2.gz LHPOGWNRRUDSON-GFCCVEGCSA-N 1 2 300.380 0.423 50 0 DCAALO C[C@H](CNC(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCOCC1 ZINC000031052554 395705222 /nfs/dbraw/zinc/70/52/22/395705222.db2.gz SZGLGCOZSBQAOO-GFCCVEGCSA-N 1 2 321.377 0.935 50 0 DCAALO Cc1cc(C)c(C(N)=O)c(N(C)C[C@H](C)[NH+]2CCOCC2)n1 ZINC000032558413 395711544 /nfs/dbraw/zinc/71/15/44/395711544.db2.gz NATWLTFZJVFRDN-ZDUSSCGKSA-N 1 2 306.410 0.954 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(Cc2[nH+]ccn2C)C1 ZINC000089718333 395714526 /nfs/dbraw/zinc/71/45/26/395714526.db2.gz CWRVOGWFHPTDTL-CYBMUJFWSA-N 1 2 318.381 0.735 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@@H+](Cc2nccn2C)C1 ZINC000089718333 395714527 /nfs/dbraw/zinc/71/45/27/395714527.db2.gz CWRVOGWFHPTDTL-CYBMUJFWSA-N 1 2 318.381 0.735 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+](Cc2nccn2C)C1 ZINC000089718333 395714528 /nfs/dbraw/zinc/71/45/28/395714528.db2.gz CWRVOGWFHPTDTL-CYBMUJFWSA-N 1 2 318.381 0.735 50 0 DCAALO CN1C(=O)Cc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc21 ZINC000036040171 395721715 /nfs/dbraw/zinc/72/17/15/395721715.db2.gz DWERQDAEJIOSSU-UHFFFAOYSA-N 1 2 309.391 0.142 50 0 DCAALO C[N@@H+]1CCO[C@@H](CN(C(=O)[C@@H]2CCOC2)c2nccs2)C1 ZINC000095402120 395740361 /nfs/dbraw/zinc/74/03/61/395740361.db2.gz LMTREDNPAVMVGJ-VXGBXAGGSA-N 1 2 311.407 0.843 50 0 DCAALO C[N@H+]1CCO[C@@H](CN(C(=O)[C@@H]2CCOC2)c2nccs2)C1 ZINC000095402120 395740362 /nfs/dbraw/zinc/74/03/62/395740362.db2.gz LMTREDNPAVMVGJ-VXGBXAGGSA-N 1 2 311.407 0.843 50 0 DCAALO C[C@]1(O)CCN(C(=O)Cn2cc[nH+]c2-c2ccccc2)C[C@@H]1O ZINC000096153440 395746561 /nfs/dbraw/zinc/74/65/61/395746561.db2.gz NPPALLSBNUGCOA-YOEHRIQHSA-N 1 2 315.373 0.894 50 0 DCAALO Cn1cc(C[N@H+](C)CCNS(C)(=O)=O)c(C(F)(F)F)n1 ZINC000095432632 395740791 /nfs/dbraw/zinc/74/07/91/395740791.db2.gz QSACOSBVGBMNCX-UHFFFAOYSA-N 1 2 314.333 0.420 50 0 DCAALO Cn1cc(C[N@@H+](C)CCNS(C)(=O)=O)c(C(F)(F)F)n1 ZINC000095432632 395740792 /nfs/dbraw/zinc/74/07/92/395740792.db2.gz QSACOSBVGBMNCX-UHFFFAOYSA-N 1 2 314.333 0.420 50 0 DCAALO O=C(NCCn1cc[nH+]c1)c1cccnc1N1CCOCC1 ZINC000041980021 395741133 /nfs/dbraw/zinc/74/11/33/395741133.db2.gz HFSTYCWBUCDWIN-UHFFFAOYSA-N 1 2 301.350 0.545 50 0 DCAALO CCn1cc[nH+]c1C1CCN(C(=O)Cn2cccnc2=O)CC1 ZINC000097474882 395758215 /nfs/dbraw/zinc/75/82/15/395758215.db2.gz YLTZLVIGXAGNBQ-UHFFFAOYSA-N 1 2 315.377 0.866 50 0 DCAALO Cc1[nH]c(CN2CCN(C(=O)C3CC=CC3)C[C@H](O)C2)c[nH+]1 ZINC000097436946 395757447 /nfs/dbraw/zinc/75/74/47/395757447.db2.gz BUNCQRZOWIEUQF-OAHLLOKOSA-N 1 2 304.394 0.689 50 0 DCAALO Cc1[nH]cc(CN2CCN(C(=O)C3CC=CC3)C[C@H](O)C2)[nH+]1 ZINC000097436946 395757449 /nfs/dbraw/zinc/75/74/49/395757449.db2.gz BUNCQRZOWIEUQF-OAHLLOKOSA-N 1 2 304.394 0.689 50 0 DCAALO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)Cn1cccnc1=O ZINC000097572296 395759263 /nfs/dbraw/zinc/75/92/63/395759263.db2.gz CBVYNVSROISTOR-GFCCVEGCSA-N 1 2 303.366 0.671 50 0 DCAALO O=C([O-])[C@@H]1C[NH2+]CC[N@H+](Cc2cc(-c3ccccn3)no2)C1 ZINC000097636736 395759667 /nfs/dbraw/zinc/75/96/67/395759667.db2.gz VEXNERXXSWSREK-LLVKDONJSA-N 1 2 302.334 0.843 50 0 DCAALO O=C([O-])[C@@H]1C[NH2+]CC[N@@H+](Cc2cc(-c3ccccn3)no2)C1 ZINC000097636736 395759670 /nfs/dbraw/zinc/75/96/70/395759670.db2.gz VEXNERXXSWSREK-LLVKDONJSA-N 1 2 302.334 0.843 50 0 DCAALO CCN(CC)c1ccc(CNC(=O)C[C@H]2NC(=O)NC2=O)c[nH+]1 ZINC000097756296 395760198 /nfs/dbraw/zinc/76/01/98/395760198.db2.gz ZUNVCBYIPOTOJO-LLVKDONJSA-N 1 2 319.365 0.142 50 0 DCAALO CN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000195555407 395831640 /nfs/dbraw/zinc/83/16/40/395831640.db2.gz FPZNLTJOYRMHSN-RRFJBIMHSA-N 1 2 310.442 0.179 50 0 DCAALO Nc1n[nH]c(CNC(=O)C2([NH+]3CCOCC3)CCCCC2)n1 ZINC000219180512 395844777 /nfs/dbraw/zinc/84/47/77/395844777.db2.gz HQEZJTHKCLYJPY-UHFFFAOYSA-N 1 2 308.386 0.038 50 0 DCAALO C[C@H](NS(C)(=O)=O)C(=O)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000223160990 395854167 /nfs/dbraw/zinc/85/41/67/395854167.db2.gz QYEZTKFAQYKHOT-NSHDSACASA-N 1 2 314.411 0.059 50 0 DCAALO CCOC(=O)C1=C(C[N@@H+]2CCO[C@@H]3CCCC[C@@H]32)NC(=O)NC1 ZINC000051995801 395857737 /nfs/dbraw/zinc/85/77/37/395857737.db2.gz RQCOXIPSWQQPAV-UONOGXRCSA-N 1 2 323.393 0.760 50 0 DCAALO CCOC(=O)C1=C(C[N@H+]2CCO[C@@H]3CCCC[C@@H]32)NC(=O)NC1 ZINC000051995801 395857738 /nfs/dbraw/zinc/85/77/38/395857738.db2.gz RQCOXIPSWQQPAV-UONOGXRCSA-N 1 2 323.393 0.760 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000047594668 395796027 /nfs/dbraw/zinc/79/60/27/395796027.db2.gz YDVPLEMHYLUCFF-LLVKDONJSA-N 1 2 312.395 0.134 50 0 DCAALO CCC1=NO[C@H](C[NH+]2CCN(c3ncccc3C(N)=O)CC2)C1 ZINC000244898864 395926214 /nfs/dbraw/zinc/92/62/14/395926214.db2.gz ZCZKTLBIRNPLGZ-ZDUSSCGKSA-N 1 2 317.393 0.857 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C1 ZINC000058341855 395953357 /nfs/dbraw/zinc/95/33/57/395953357.db2.gz YVDKIVSJRIBDFL-UKRRQHHQSA-N 1 2 317.389 0.486 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C1 ZINC000058341855 395953360 /nfs/dbraw/zinc/95/33/60/395953360.db2.gz YVDKIVSJRIBDFL-UKRRQHHQSA-N 1 2 317.389 0.486 50 0 DCAALO Cc1nc(CC[NH+]2CCN(c3cc(=O)[nH]c(N)n3)CC2)cs1 ZINC000253536776 396030520 /nfs/dbraw/zinc/03/05/20/396030520.db2.gz OGOWKFHTHLGDQR-UHFFFAOYSA-N 1 2 320.422 0.894 50 0 DCAALO Cc1nc(CC[NH+]2CCN(c3cc(=O)nc(N)[nH]3)CC2)cs1 ZINC000253536776 396030521 /nfs/dbraw/zinc/03/05/21/396030521.db2.gz OGOWKFHTHLGDQR-UHFFFAOYSA-N 1 2 320.422 0.894 50 0 DCAALO Cc1ccc2[nH+]c(CNC(=O)Cc3[nH]c(O)nc3O)[nH]c2c1C ZINC000067847593 396036414 /nfs/dbraw/zinc/03/64/14/396036414.db2.gz YASFQOIFBQZQTD-JTQLQIEISA-N 1 2 315.333 0.394 50 0 DCAALO NC(=O)C[N@@H+]1CCCN(C(=O)CNc2ccccc2Cl)CC1 ZINC000069815809 396091317 /nfs/dbraw/zinc/09/13/17/396091317.db2.gz ZFMAHJWMDSCXQP-UHFFFAOYSA-N 1 2 324.812 0.772 50 0 DCAALO NC(=O)C[N@H+]1CCCN(C(=O)CNc2ccccc2Cl)CC1 ZINC000069815809 396091319 /nfs/dbraw/zinc/09/13/19/396091319.db2.gz ZFMAHJWMDSCXQP-UHFFFAOYSA-N 1 2 324.812 0.772 50 0 DCAALO Cn1nccc1C(=O)N1CC(c2noc([C@H]3CCC[N@@H+]3C)n2)C1 ZINC000169789130 396093492 /nfs/dbraw/zinc/09/34/92/396093492.db2.gz ICICIYCLVOLYLF-LLVKDONJSA-N 1 2 316.365 0.809 50 0 DCAALO Cn1nccc1C(=O)N1CC(c2noc([C@H]3CCC[N@H+]3C)n2)C1 ZINC000169789130 396093493 /nfs/dbraw/zinc/09/34/93/396093493.db2.gz ICICIYCLVOLYLF-LLVKDONJSA-N 1 2 316.365 0.809 50 0 DCAALO C[N@H+](CC(=O)N1C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]2C1)Cc1ccncc1 ZINC000071419115 396113191 /nfs/dbraw/zinc/11/31/91/396113191.db2.gz JLFMGTIMPOHRIJ-FZKCQIBNSA-N 1 2 319.405 0.104 50 0 DCAALO C[N@@H+](CC(=O)N1C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]2C1)Cc1ccncc1 ZINC000071419115 396113193 /nfs/dbraw/zinc/11/31/93/396113193.db2.gz JLFMGTIMPOHRIJ-FZKCQIBNSA-N 1 2 319.405 0.104 50 0 DCAALO CCCCN(CC(N)=O)C(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000071820881 396116256 /nfs/dbraw/zinc/11/62/56/396116256.db2.gz LXVDLXDTEVNTDM-UHFFFAOYSA-N 1 2 301.350 0.995 50 0 DCAALO Cc1cc(NC(=O)C[N@@H+]2CCCC[C@H]2Cn2cncn2)n(C)n1 ZINC000071876272 396121108 /nfs/dbraw/zinc/12/11/08/396121108.db2.gz YFPPHIJARJHHOI-ZDUSSCGKSA-N 1 2 317.397 0.813 50 0 DCAALO Cc1cc(NC(=O)C[N@H+]2CCCC[C@H]2Cn2cncn2)n(C)n1 ZINC000071876272 396121112 /nfs/dbraw/zinc/12/11/12/396121112.db2.gz YFPPHIJARJHHOI-ZDUSSCGKSA-N 1 2 317.397 0.813 50 0 DCAALO CC(C)=CC(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000071893415 396123537 /nfs/dbraw/zinc/12/35/37/396123537.db2.gz OBYFHBSEYKCHDS-AWEZNQCLSA-N 1 2 309.410 0.344 50 0 DCAALO CC(=O)N[C@@](C)(C(=O)N[C@H]1CCc2[nH+]c(C)cn2C1)C1CC1 ZINC000072254877 396128288 /nfs/dbraw/zinc/12/82/88/396128288.db2.gz ZNEWOCDCWBLWAK-XJKSGUPXSA-N 1 2 304.394 0.927 50 0 DCAALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2c(C)noc2C)CC1 ZINC000072269659 396129025 /nfs/dbraw/zinc/12/90/25/396129025.db2.gz OMINJDOPLSSEPQ-CYBMUJFWSA-N 1 2 311.382 0.447 50 0 DCAALO Cc1nnc([C@@H]2C[N@H+](C[C@H](O)COCc3ccco3)CCO2)[nH]1 ZINC000076050357 396194288 /nfs/dbraw/zinc/19/42/88/396194288.db2.gz LAUULORXDFXSFE-JSGCOSHPSA-N 1 2 322.365 0.657 50 0 DCAALO Cc1nnc([C@@H]2C[N@@H+](C[C@H](O)COCc3ccco3)CCO2)[nH]1 ZINC000076050357 396194291 /nfs/dbraw/zinc/19/42/91/396194291.db2.gz LAUULORXDFXSFE-JSGCOSHPSA-N 1 2 322.365 0.657 50 0 DCAALO CCn1nc(C(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)ccc1=O ZINC000076053301 396194976 /nfs/dbraw/zinc/19/49/76/396194976.db2.gz PSLBLSKJYFUXOK-OCCSQVGLSA-N 1 2 320.393 0.056 50 0 DCAALO CC(C)n1nc2c(cc1=O)C[N@@H+](Cc1nnnn1C1CC1)CC2 ZINC000076064928 396195820 /nfs/dbraw/zinc/19/58/20/396195820.db2.gz GWXMNMAXARFBPE-UHFFFAOYSA-N 1 2 315.381 0.704 50 0 DCAALO CC(C)n1nc2c(cc1=O)C[N@H+](Cc1nnnn1C1CC1)CC2 ZINC000076064928 396195822 /nfs/dbraw/zinc/19/58/22/396195822.db2.gz GWXMNMAXARFBPE-UHFFFAOYSA-N 1 2 315.381 0.704 50 0 DCAALO C[C@H]1C[NH+]=C(N2CCN(c3ncnc4n[nH]cc43)CC2)S1 ZINC000076064098 396195881 /nfs/dbraw/zinc/19/58/81/396195881.db2.gz VMQARDXMZQDKLC-VIFPVBQESA-N 1 2 303.395 0.966 50 0 DCAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2COCCO2)CC1 ZINC000076227305 396199031 /nfs/dbraw/zinc/19/90/31/396199031.db2.gz GQDOLKWENVNHGE-MRXNPFEDSA-N 1 2 320.389 0.755 50 0 DCAALO CC(=O)NCC(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000078564795 396248244 /nfs/dbraw/zinc/24/82/44/396248244.db2.gz OJMNFMLGPBIAGP-OAHLLOKOSA-N 1 2 305.378 0.312 50 0 DCAALO C[N@@H+](CC(N)=O)C[C@@H]1CN(c2ccc3ccccc3n2)CCO1 ZINC000282136786 396266008 /nfs/dbraw/zinc/26/60/08/396266008.db2.gz ALNOQRSIYKNWAM-CQSZACIVSA-N 1 2 314.389 0.857 50 0 DCAALO C[N@H+](CC(N)=O)C[C@@H]1CN(c2ccc3ccccc3n2)CCO1 ZINC000282136786 396266010 /nfs/dbraw/zinc/26/60/10/396266010.db2.gz ALNOQRSIYKNWAM-CQSZACIVSA-N 1 2 314.389 0.857 50 0 DCAALO C[C@H](NC(=O)N1CC[NH+](Cc2ccccn2)CC1)C(=O)N(C)C ZINC000184602911 396300826 /nfs/dbraw/zinc/30/08/26/396300826.db2.gz FBAUWJSZVXZLRR-ZDUSSCGKSA-N 1 2 319.409 0.386 50 0 DCAALO CC(C)c1cc(N2CC(NS(N)(=O)=O)C2)nc(C(C)C)[nH+]1 ZINC000585132666 396640901 /nfs/dbraw/zinc/64/09/01/396640901.db2.gz KJKCCGZZOVKSOV-UHFFFAOYSA-N 1 2 313.427 0.705 50 0 DCAALO C[C@H](O)[C@@H]1CCCCN1S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000408243123 160067896 /nfs/dbraw/zinc/06/78/96/160067896.db2.gz CLGKSMKJDPLGPZ-KBPBESRZSA-N 1 2 320.455 0.274 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cc(=O)[nH]c2ccccc21 ZINC000033028063 415184442 /nfs/dbraw/zinc/18/44/42/415184442.db2.gz IAHSGEMLVJNRRT-UHFFFAOYSA-N 1 2 301.346 0.590 50 0 DCAALO CN1CC[C@@H](C(=O)N2CC[NH+](Cc3ccco3)CC2)CC1=O ZINC000044337898 415218907 /nfs/dbraw/zinc/21/89/07/415218907.db2.gz CAZZUHRHDLDGAH-CYBMUJFWSA-N 1 2 305.378 0.792 50 0 DCAALO C[C@@H](Oc1cccc(F)c1)C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000071829325 415409814 /nfs/dbraw/zinc/40/98/14/415409814.db2.gz KOPKWRPTBKFMKX-GFCCVEGCSA-N 1 2 323.368 0.613 50 0 DCAALO C[C@@H](Oc1cccc(F)c1)C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000071829325 415409821 /nfs/dbraw/zinc/40/98/21/415409821.db2.gz KOPKWRPTBKFMKX-GFCCVEGCSA-N 1 2 323.368 0.613 50 0 DCAALO O=C(Cn1cc[nH+]c1-c1ccccc1)N[C@H]1C=CS(=O)(=O)C1 ZINC000095354346 415554109 /nfs/dbraw/zinc/55/41/09/415554109.db2.gz ZQYSRQIWPLCTPX-ZDUSSCGKSA-N 1 2 317.370 0.977 50 0 DCAALO C[N@H+](CC(=O)N1CCOCC1)[C@H]1CCc2ccccc2NC1=O ZINC000191914278 416291681 /nfs/dbraw/zinc/29/16/81/416291681.db2.gz FVHUOMDBAGGOOM-HNNXBMFYSA-N 1 2 317.389 0.731 50 0 DCAALO C[N@@H+](CC(=O)N1CCOCC1)[C@H]1CCc2ccccc2NC1=O ZINC000191914278 416291686 /nfs/dbraw/zinc/29/16/86/416291686.db2.gz FVHUOMDBAGGOOM-HNNXBMFYSA-N 1 2 317.389 0.731 50 0 DCAALO CC(=O)c1cccc(OC[C@@H](O)C[N@@H+]2CCC[C@H]2C(N)=O)c1 ZINC000252504993 416334552 /nfs/dbraw/zinc/33/45/52/416334552.db2.gz HLMHICIBRRDPTF-ZFWWWQNUSA-N 1 2 306.362 0.579 50 0 DCAALO CC(=O)c1cccc(OC[C@@H](O)C[N@H+]2CCC[C@H]2C(N)=O)c1 ZINC000252504993 416334553 /nfs/dbraw/zinc/33/45/53/416334553.db2.gz HLMHICIBRRDPTF-ZFWWWQNUSA-N 1 2 306.362 0.579 50 0 DCAALO C[C@H](NC(=O)N(C)CCCn1cc[nH+]c1)c1nnnn1C1CC1 ZINC000241586463 416330029 /nfs/dbraw/zinc/33/00/29/416330029.db2.gz OWELGDZSTDDWBL-NSHDSACASA-N 1 2 318.385 0.997 50 0 DCAALO CC(C)(C)CN1CCC[C@@H]([NH+]2CCN(c3nc[nH]n3)CC2)C1=O ZINC000585116111 416517726 /nfs/dbraw/zinc/51/77/26/416517726.db2.gz HNTAXYXQSLYNTD-CYBMUJFWSA-N 1 2 320.441 0.964 50 0 DCAALO OC[C@]1([NH2+]Cc2nnnn2C2CC2)COc2ccccc2C1 ZINC000528649473 417374930 /nfs/dbraw/zinc/37/49/30/417374930.db2.gz IQSFLAZDYGYIOZ-HNNXBMFYSA-N 1 2 301.350 0.464 50 0 DCAALO CCn1ncc(CNC(=O)N[C@H](c2[nH+]ccn2C)C2CC2)n1 ZINC000527938628 272626506 /nfs/dbraw/zinc/62/65/06/272626506.db2.gz KIZREWXMRUPPPW-LBPRGKRZSA-N 1 2 303.370 0.982 50 0 DCAALO CC(C)C[C@H]1C(=O)NCCN1C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000373740099 277492315 /nfs/dbraw/zinc/49/23/15/277492315.db2.gz DQPXDFGXUPUONT-STQMWFEESA-N 1 2 304.394 0.819 50 0 DCAALO CC(C)(CNC(=O)[C@@H](C1CC1)[NH+]1CCCC1)S(C)(=O)=O ZINC000097135326 278618600 /nfs/dbraw/zinc/61/86/00/278618600.db2.gz UPSLDGCTIKBRGT-GFCCVEGCSA-N 1 2 302.440 0.800 50 0 DCAALO C[NH+](C)[C@H](C(=O)N1CC(N2CCOCC2)C1)c1ccccc1F ZINC000092038960 289344107 /nfs/dbraw/zinc/34/41/07/289344107.db2.gz GLSXMUPTWNOXLC-INIZCTEOSA-N 1 2 321.396 0.971 50 0 DCAALO O=C(NCCCn1ccnn1)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000534587734 334292795 /nfs/dbraw/zinc/29/27/95/334292795.db2.gz DUXUEWQSSRSFFA-LBPRGKRZSA-N 1 2 303.370 0.981 50 0 DCAALO COC[C@H]1CCCN1S(=O)(=O)NCc1[nH+]ccn1C(C)C ZINC000534649961 334311319 /nfs/dbraw/zinc/31/13/19/334311319.db2.gz KNPONMPPUHGEDU-GFCCVEGCSA-N 1 2 316.427 0.909 50 0 DCAALO C=CC(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000408525912 526916216 /nfs/dbraw/zinc/91/62/16/526916216.db2.gz MZKZUPVUIXQLEA-UHFFFAOYSA-N 1 2 303.366 0.148 50 0 DCAALO C=CC(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000408525912 526916221 /nfs/dbraw/zinc/91/62/21/526916221.db2.gz MZKZUPVUIXQLEA-UHFFFAOYSA-N 1 2 303.366 0.148 50 0 DCAALO CCN1OC[C@@H]([N@@H+]2CCC[C@H](c3nnc4n3CCC4)C2)C1=O ZINC000408523283 527993771 /nfs/dbraw/zinc/99/37/71/527993771.db2.gz QQLPPLCUDYVWNL-NWDGAFQWSA-N 1 2 305.382 0.566 50 0 DCAALO CCN1OC[C@@H]([N@H+]2CCC[C@H](c3nnc4n3CCC4)C2)C1=O ZINC000408523283 527993774 /nfs/dbraw/zinc/99/37/74/527993774.db2.gz QQLPPLCUDYVWNL-NWDGAFQWSA-N 1 2 305.382 0.566 50 0 DCAALO Cc1noc(CO[C@H]2CCCN(C(=O)Cn3cc[nH+]c3)C2)n1 ZINC000075876362 545675999 /nfs/dbraw/zinc/67/59/99/545675999.db2.gz CWPAABNCFODAQZ-LBPRGKRZSA-N 1 2 305.338 0.782 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC([N@@H+]3CC[C@@H](CO)C3)C2)cc1 ZINC000670437942 547090438 /nfs/dbraw/zinc/09/04/38/547090438.db2.gz OMFNZAGWSVRVPO-CYBMUJFWSA-N 1 2 310.419 0.682 50 0 DCAALO Cc1ccc(S(=O)(=O)N2CC([N@H+]3CC[C@@H](CO)C3)C2)cc1 ZINC000670437942 547090442 /nfs/dbraw/zinc/09/04/42/547090442.db2.gz OMFNZAGWSVRVPO-CYBMUJFWSA-N 1 2 310.419 0.682 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)c2ccc3[nH]cnc3c2)C[C@@H]1CCO ZINC000670453678 547096534 /nfs/dbraw/zinc/09/65/34/547096534.db2.gz BCWQEMARPSJFDQ-NSHDSACASA-N 1 2 324.406 0.250 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)c2ccc3[nH]cnc3c2)C[C@@H]1CCO ZINC000670453678 547096537 /nfs/dbraw/zinc/09/65/37/547096537.db2.gz BCWQEMARPSJFDQ-NSHDSACASA-N 1 2 324.406 0.250 50 0 DCAALO Cc1noc(C[N@H+]2CCC[C@H](CNC(=O)c3cncn3C)C2)n1 ZINC000952973726 665835564 /nfs/dbraw/zinc/83/55/64/665835564.db2.gz MDGWIRYXMJZWRH-GFCCVEGCSA-N 1 2 318.381 0.754 50 0 DCAALO Cc1noc(C[N@@H+]2CCC[C@H](CNC(=O)c3cncn3C)C2)n1 ZINC000952973726 665835565 /nfs/dbraw/zinc/83/55/65/665835565.db2.gz MDGWIRYXMJZWRH-GFCCVEGCSA-N 1 2 318.381 0.754 50 0 DCAALO C[N@@H+]1CCO[C@H](CNC(=O)Cn2ccc(=O)c3ccccc32)C1 ZINC000171286015 664606746 /nfs/dbraw/zinc/60/67/46/664606746.db2.gz CEZTZFMFOBILIZ-CYBMUJFWSA-N 1 2 315.373 0.448 50 0 DCAALO C[N@H+]1CCO[C@H](CNC(=O)Cn2ccc(=O)c3ccccc32)C1 ZINC000171286015 664606748 /nfs/dbraw/zinc/60/67/48/664606748.db2.gz CEZTZFMFOBILIZ-CYBMUJFWSA-N 1 2 315.373 0.448 50 0 DCAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCC(=O)N1 ZINC000072748257 666410993 /nfs/dbraw/zinc/41/09/93/666410993.db2.gz NQYSIRQFVNPKBD-OAHLLOKOSA-N 1 2 317.389 0.414 50 0 DCAALO COc1cccc(OC[C@H](O)CNc2nnc(C[NH+](C)C)o2)c1 ZINC001772702486 1157841363 /nfs/dbraw/zinc/84/13/63/1157841363.db2.gz WIIQHILUFXYFPI-LLVKDONJSA-N 1 2 322.365 0.992 50 0 DCAALO COCc1noc(C[N@@H+]2C[C@H](O)[C@H](Cc3ccncc3)C2)n1 ZINC001704300458 1179966591 /nfs/dbraw/zinc/96/65/91/1179966591.db2.gz VXJHIIMVXDRRMK-OLZOCXBDSA-N 1 2 304.350 0.646 50 0 DCAALO COCc1noc(C[N@H+]2C[C@H](O)[C@H](Cc3ccncc3)C2)n1 ZINC001704300458 1179966596 /nfs/dbraw/zinc/96/65/96/1179966596.db2.gz VXJHIIMVXDRRMK-OLZOCXBDSA-N 1 2 304.350 0.646 50 0 DCAALO C[N@@H+]1CCN(S(=O)(=O)N2CCCCCC2)C[C@@H]1CCO ZINC000828747365 759088822 /nfs/dbraw/zinc/08/88/22/759088822.db2.gz WTOIENSZBVORTL-ZDUSSCGKSA-N 1 2 305.444 0.106 50 0 DCAALO C[N@H+]1CCN(S(=O)(=O)N2CCCCCC2)C[C@@H]1CCO ZINC000828747365 759088828 /nfs/dbraw/zinc/08/88/28/759088828.db2.gz WTOIENSZBVORTL-ZDUSSCGKSA-N 1 2 305.444 0.106 50 0 DCAALO COCCOCC(=O)N1CCCCC[C@H]1C[NH+]1CCOCC1 ZINC000581787726 760248273 /nfs/dbraw/zinc/24/82/73/760248273.db2.gz AQIFCSRCBDGVKU-HNNXBMFYSA-N 1 2 314.426 0.753 50 0 DCAALO CN(CC[NH+]1CCOCC1)c1ncc(F)c(N2CCCC2)n1 ZINC001506429658 1017271502 /nfs/dbraw/zinc/27/15/02/1017271502.db2.gz VTRLQQUVPRNRHO-UHFFFAOYSA-N 1 2 309.389 0.984 50 0 DCAALO CCc1nsc(N2CC[NH+](CCOCCOC)CC2)n1 ZINC000079469536 185172728 /nfs/dbraw/zinc/17/27/28/185172728.db2.gz LWSPQSQBSAGOGR-UHFFFAOYSA-N 1 2 300.428 0.886 50 0 DCAALO CC[C@@H](Oc1ccccc1)C(=O)N1CCC[N@H+](CC(N)=O)CC1 ZINC000071829410 191030738 /nfs/dbraw/zinc/03/07/38/191030738.db2.gz CHEPKUUOYVQDCI-OAHLLOKOSA-N 1 2 319.405 0.864 50 0 DCAALO CC[C@@H](Oc1ccccc1)C(=O)N1CCC[N@@H+](CC(N)=O)CC1 ZINC000071829410 191030740 /nfs/dbraw/zinc/03/07/40/191030740.db2.gz CHEPKUUOYVQDCI-OAHLLOKOSA-N 1 2 319.405 0.864 50 0 DCAALO COc1ccc(CC(=O)N2CCC[N@H+](CC(N)=O)CC2)cc1 ZINC000071829387 191031432 /nfs/dbraw/zinc/03/14/32/191031432.db2.gz NKXXQEDMLPWBLU-UHFFFAOYSA-N 1 2 305.378 0.257 50 0 DCAALO COc1ccc(CC(=O)N2CCC[N@@H+](CC(N)=O)CC2)cc1 ZINC000071829387 191031435 /nfs/dbraw/zinc/03/14/35/191031435.db2.gz NKXXQEDMLPWBLU-UHFFFAOYSA-N 1 2 305.378 0.257 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1C ZINC000072141686 191049118 /nfs/dbraw/zinc/04/91/18/191049118.db2.gz WIGHPZMAHMFOJF-CQSZACIVSA-N 1 2 319.405 0.749 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1C ZINC000072141686 191049121 /nfs/dbraw/zinc/04/91/21/191049121.db2.gz WIGHPZMAHMFOJF-CQSZACIVSA-N 1 2 319.405 0.749 50 0 DCAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NC)cc1 ZINC000072174633 191071069 /nfs/dbraw/zinc/07/10/69/191071069.db2.gz IPNNRPYQOFDFGI-CQSZACIVSA-N 1 2 305.378 0.522 50 0 DCAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NC)cc1 ZINC000072174633 191071071 /nfs/dbraw/zinc/07/10/71/191071071.db2.gz IPNNRPYQOFDFGI-CQSZACIVSA-N 1 2 305.378 0.522 50 0 DCAALO CN(CC1CC1)C(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CCCO2)CC1 ZINC000089340200 192770516 /nfs/dbraw/zinc/77/05/16/192770516.db2.gz HUENGYHBTHDJPM-OAHLLOKOSA-N 1 2 323.437 0.568 50 0 DCAALO CN(CC1CC1)C(=O)C[N@H+]1CCCN(C(=O)[C@H]2CCCO2)CC1 ZINC000089340200 192770519 /nfs/dbraw/zinc/77/05/19/192770519.db2.gz HUENGYHBTHDJPM-OAHLLOKOSA-N 1 2 323.437 0.568 50 0 DCAALO CS(=O)(=O)N1CCC[C@@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000016248494 182038491 /nfs/dbraw/zinc/03/84/91/182038491.db2.gz POTIUCBMJIPWDJ-GFCCVEGCSA-N 1 2 314.411 0.061 50 0 DCAALO Cc1csc2ncc(C(=O)NCC[NH+]3CCOCC3)c(=O)n12 ZINC000016649101 182055859 /nfs/dbraw/zinc/05/58/59/182055859.db2.gz AVAMAWAGGGPQJW-UHFFFAOYSA-N 1 2 322.390 0.126 50 0 DCAALO Cc1cc(C)c(S(=O)(=O)N2CC[NH+](CCO)CC2)c(C)c1 ZINC000019798876 182151628 /nfs/dbraw/zinc/15/16/28/182151628.db2.gz WQDXSPXPVSPLCB-UHFFFAOYSA-N 1 2 312.435 0.910 50 0 DCAALO O=S(=O)(NCCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000019807815 182152775 /nfs/dbraw/zinc/15/27/75/182152775.db2.gz UVVURTZXLXRGBZ-UHFFFAOYSA-N 1 2 302.371 0.826 50 0 DCAALO O=C1N[C@@H](Cc2ccccc2)C(=O)N1CC[NH+]1CCOCC1 ZINC000020517490 182226672 /nfs/dbraw/zinc/22/66/72/182226672.db2.gz LFGSCEHQMJXJHM-AWEZNQCLSA-N 1 2 303.362 0.482 50 0 DCAALO Cn1ncnc1CCNC(=O)C[N@@H+]1CCOc2ccccc2C1 ZINC000020863553 182250286 /nfs/dbraw/zinc/25/02/86/182250286.db2.gz FEXJKFCRQQDGRB-UHFFFAOYSA-N 1 2 315.377 0.368 50 0 DCAALO Cn1ncnc1CCNC(=O)C[N@H+]1CCOc2ccccc2C1 ZINC000020863553 182250287 /nfs/dbraw/zinc/25/02/87/182250287.db2.gz FEXJKFCRQQDGRB-UHFFFAOYSA-N 1 2 315.377 0.368 50 0 DCAALO COc1ccccc1C[N@H+](C)CC(=O)N[C@@H]1CCCCNC1=O ZINC000040513624 183088218 /nfs/dbraw/zinc/08/82/18/183088218.db2.gz HBAOFKVNYYLEPY-CQSZACIVSA-N 1 2 319.405 0.912 50 0 DCAALO COc1ccccc1C[N@@H+](C)CC(=O)N[C@@H]1CCCCNC1=O ZINC000040513624 183088221 /nfs/dbraw/zinc/08/82/21/183088221.db2.gz HBAOFKVNYYLEPY-CQSZACIVSA-N 1 2 319.405 0.912 50 0 DCAALO C[C@H]1Cc2ccccc2N1C(=O)C[NH2+][C@@H]1C=CS(=O)(=O)C1 ZINC000058163977 184083315 /nfs/dbraw/zinc/08/33/15/184083315.db2.gz SZUWOVFFWVTLJS-WCQYABFASA-N 1 2 306.387 0.865 50 0 DCAALO CC(C)(C)OC(=O)NC[C@H]1CCCC[N@@H+]1CC(=O)NC(N)=O ZINC000058191598 184086117 /nfs/dbraw/zinc/08/61/17/184086117.db2.gz SBYQWXAUSKUDJL-SNVBAGLBSA-N 1 2 314.386 0.561 50 0 DCAALO CC(C)(C)OC(=O)NC[C@H]1CCCC[N@H+]1CC(=O)NC(N)=O ZINC000058191598 184086119 /nfs/dbraw/zinc/08/61/19/184086119.db2.gz SBYQWXAUSKUDJL-SNVBAGLBSA-N 1 2 314.386 0.561 50 0 DCAALO CCCn1nnnc1C[NH+]1CCC(c2ccnn2CCO)CC1 ZINC000058355040 184107896 /nfs/dbraw/zinc/10/78/96/184107896.db2.gz XLUIMDIFIRSTMT-UHFFFAOYSA-N 1 2 319.413 0.652 50 0 DCAALO CC(=O)N[C@H]1CCC[N@@H+]([C@@H](C)C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000058328760 184105634 /nfs/dbraw/zinc/10/56/34/184105634.db2.gz LKTGNCZAZKXPQM-JSGCOSHPSA-N 1 2 321.425 0.964 50 0 DCAALO CC(=O)N[C@H]1CCC[N@H+]([C@@H](C)C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000058328760 184105635 /nfs/dbraw/zinc/10/56/35/184105635.db2.gz LKTGNCZAZKXPQM-JSGCOSHPSA-N 1 2 321.425 0.964 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)CC[N@@H+]1Cc1ccc(-n2cncn2)cc1 ZINC000065427363 184342419 /nfs/dbraw/zinc/34/24/19/184342419.db2.gz HLBXQHCUOFRPCG-LSDHHAIUSA-N 1 2 316.361 0.766 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)CC[N@H+]1Cc1ccc(-n2cncn2)cc1 ZINC000065427363 184342421 /nfs/dbraw/zinc/34/24/21/184342421.db2.gz HLBXQHCUOFRPCG-LSDHHAIUSA-N 1 2 316.361 0.766 50 0 DCAALO O=C(Cn1cnc2ccccc2c1=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000065465664 184350321 /nfs/dbraw/zinc/35/03/21/184350321.db2.gz YHQKSJDQZTUDCO-GFCCVEGCSA-N 1 2 323.356 0.724 50 0 DCAALO O=C(Nc1cnn(CC[NH+]2CCOCC2)c1)c1ccccn1 ZINC000069568339 184526787 /nfs/dbraw/zinc/52/67/87/184526787.db2.gz KBXBOFISSIOXJV-UHFFFAOYSA-N 1 2 301.350 0.863 50 0 DCAALO C[NH2+]Cc1nnc(SCc2n[nH]c(C)n2)n1C[C@@H]1CCCO1 ZINC000426535883 257247146 /nfs/dbraw/zinc/24/71/46/257247146.db2.gz NPFZDNVQYRGVQU-JTQLQIEISA-N 1 2 323.426 0.895 50 0 DCAALO Cc1cccc(CNC(=O)N2CC[NH+](CCOCCO)CC2)c1 ZINC000426359875 257253332 /nfs/dbraw/zinc/25/33/32/257253332.db2.gz NSLMZPLQIKXKCH-UHFFFAOYSA-N 1 2 321.421 0.831 50 0 DCAALO C[C@@H]1CN(C(=O)COC[C@H]2CCCO2)C[C@H]1[NH+]1CCOCC1 ZINC000257366020 257256552 /nfs/dbraw/zinc/25/65/52/257256552.db2.gz GLBXSURCQBMNLL-RBSFLKMASA-N 1 2 312.410 0.361 50 0 DCAALO Cc1cc(NC(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)n(CC[NH+](C)C)n1 ZINC000097323940 291956831 /nfs/dbraw/zinc/95/68/31/291956831.db2.gz PPCLLTOXUPYSEE-VIFPVBQESA-N 1 2 322.373 0.047 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCCN(c2ncccn2)C1 ZINC000020649919 395691386 /nfs/dbraw/zinc/69/13/86/395691386.db2.gz XZHUGRFPURPHFT-AWEZNQCLSA-N 1 2 319.409 0.141 50 0 DCAALO COC(=O)c1nnn(-c2nonc2N)c1C[NH+]1CCCCCC1 ZINC000000051801 395679736 /nfs/dbraw/zinc/67/97/36/395679736.db2.gz YXBOFHBGWUHVKV-UHFFFAOYSA-N 1 2 321.341 0.395 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)NCCN1CCCCCC1=O ZINC000089904429 395716233 /nfs/dbraw/zinc/71/62/33/395716233.db2.gz UVVAITKVGLNOIY-CYBMUJFWSA-N 1 2 307.398 0.973 50 0 DCAALO O=C(c1ccc(C(F)(F)F)nc1)N1CC[NH+](CCO)CC1 ZINC000035221819 395719941 /nfs/dbraw/zinc/71/99/41/395719941.db2.gz OGSSBAUPUQDANQ-UHFFFAOYSA-N 1 2 303.284 0.851 50 0 DCAALO CCNC(=O)NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000035361639 395720165 /nfs/dbraw/zinc/72/01/65/395720165.db2.gz ZCDJUVIJHSQDGA-UHFFFAOYSA-N 1 2 308.357 0.793 50 0 DCAALO CCC(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038530490 395732600 /nfs/dbraw/zinc/73/26/00/395732600.db2.gz SOLSCPMICQPJTE-UHFFFAOYSA-N 1 2 305.382 0.372 50 0 DCAALO CCC(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038530490 395732602 /nfs/dbraw/zinc/73/26/02/395732602.db2.gz SOLSCPMICQPJTE-UHFFFAOYSA-N 1 2 305.382 0.372 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)NC[C@@H]1CCOC1 ZINC000042309535 395744092 /nfs/dbraw/zinc/74/40/92/395744092.db2.gz DNOIVSQKPLARAT-AWEZNQCLSA-N 1 2 320.393 0.754 50 0 DCAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1 ZINC000096402370 395752797 /nfs/dbraw/zinc/75/27/97/395752797.db2.gz QATITTVBZLDLSW-UHFFFAOYSA-N 1 2 319.409 0.182 50 0 DCAALO CCNC(=O)C[N@H+]1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1 ZINC000096402370 395752798 /nfs/dbraw/zinc/75/27/98/395752798.db2.gz QATITTVBZLDLSW-UHFFFAOYSA-N 1 2 319.409 0.182 50 0 DCAALO CCNC(=O)C1CCN(c2[nH+]cnc3c2cnn3CCO)CC1 ZINC000097200173 395755468 /nfs/dbraw/zinc/75/54/68/395755468.db2.gz BNMFBQOCAFZYBM-UHFFFAOYSA-N 1 2 318.381 0.171 50 0 DCAALO O=C([C@H]1CCC(=O)NC(=O)N1)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000097570936 395758573 /nfs/dbraw/zinc/75/85/73/395758573.db2.gz CETOQINABSSNQM-SNVBAGLBSA-N 1 2 305.338 0.104 50 0 DCAALO CN(C)C(=O)N1CCN(Cc2c[nH+]cn2C2CC2)C[C@H](O)C1 ZINC000097716869 395760234 /nfs/dbraw/zinc/76/02/34/395760234.db2.gz KSPUZAQGWHSVDW-AWEZNQCLSA-N 1 2 307.398 0.378 50 0 DCAALO CC[C@H](CO)NC(=O)NCc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC000044946590 395760434 /nfs/dbraw/zinc/76/04/34/395760434.db2.gz ILGYSNSKARWARD-TZMCWYRMSA-N 1 2 322.409 0.877 50 0 DCAALO Cc1cc(=O)c2cccc(C(=O)N3CC[NH+](CCO)CC3)c2[nH]1 ZINC000097785538 395760884 /nfs/dbraw/zinc/76/08/84/395760884.db2.gz PFPQNYQKRDZYFK-UHFFFAOYSA-N 1 2 315.373 0.587 50 0 DCAALO COc1ccc(CNc2c(=O)c(=O)c2N2CC[NH+](C)CC2)cc1 ZINC000101684858 395766692 /nfs/dbraw/zinc/76/66/92/395766692.db2.gz AXODDLGKWRMXAU-UHFFFAOYSA-N 1 2 315.373 0.655 50 0 DCAALO O=C(N1C[C@@H]2C[C@@H](O)[C@@H](O)C[C@@H]2C1)C1(Cn2cc[nH+]c2)CC1 ZINC000220315468 395848004 /nfs/dbraw/zinc/84/80/04/395848004.db2.gz GOYPXTLDBBPGHW-LVEBTZEWSA-N 1 2 305.378 0.254 50 0 DCAALO CCOC(=O)CN(C)c1ncc(C[NH2+][C@H](C)c2nnc[nH]2)cn1 ZINC000055370718 395918213 /nfs/dbraw/zinc/91/82/13/395918213.db2.gz XLTNURCHUVBFSM-SNVBAGLBSA-N 1 2 319.369 0.445 50 0 DCAALO O[C@H]1C[N@H+](Cc2nc(-c3ccco3)no2)C[C@@H]1N1CCOCC1 ZINC000244874260 395926104 /nfs/dbraw/zinc/92/61/04/395926104.db2.gz WXOLLMXPFQFYFI-RYUDHWBXSA-N 1 2 320.349 0.207 50 0 DCAALO O[C@H]1C[N@@H+](Cc2nc(-c3ccco3)no2)C[C@@H]1N1CCOCC1 ZINC000244874260 395926106 /nfs/dbraw/zinc/92/61/06/395926106.db2.gz WXOLLMXPFQFYFI-RYUDHWBXSA-N 1 2 320.349 0.207 50 0 DCAALO O[C@H](COc1ccccc1)C[N@@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000229552601 395875509 /nfs/dbraw/zinc/87/55/09/395875509.db2.gz FFPHVRICEYFSCC-GOEBONIOSA-N 1 2 318.377 0.419 50 0 DCAALO O[C@H](COc1ccccc1)C[N@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000229552601 395875515 /nfs/dbraw/zinc/87/55/15/395875515.db2.gz FFPHVRICEYFSCC-GOEBONIOSA-N 1 2 318.377 0.419 50 0 DCAALO CCCc1nc(N2CCN(C(=O)c3nc[nH]n3)CC2)cc(C)[nH+]1 ZINC000065376486 395993368 /nfs/dbraw/zinc/99/33/68/395993368.db2.gz GJWKUKFPSPUUGA-UHFFFAOYSA-N 1 2 315.381 0.818 50 0 DCAALO C[NH+](C)CCCOC1CCN(C(=O)c2nc(O)cc(=O)[nH]2)CC1 ZINC000253417758 396028263 /nfs/dbraw/zinc/02/82/63/396028263.db2.gz KLEJDVKNWLYPJP-UHFFFAOYSA-N 1 2 324.381 0.461 50 0 DCAALO Cc1cnccc1C[NH+]1CCN(c2cc(=O)[nH]c(N)n2)CC1 ZINC000253536425 396029802 /nfs/dbraw/zinc/02/98/02/396029802.db2.gz QHPWSBRKRHXCJJ-UHFFFAOYSA-N 1 2 300.366 0.790 50 0 DCAALO Cc1cnccc1C[NH+]1CCN(c2cc(=O)nc(N)[nH]2)CC1 ZINC000253536425 396029804 /nfs/dbraw/zinc/02/98/04/396029804.db2.gz QHPWSBRKRHXCJJ-UHFFFAOYSA-N 1 2 300.366 0.790 50 0 DCAALO Cc1ccn2cc(CNC(=O)[C@@H](C)NS(C)(=O)=O)[nH+]c2c1 ZINC000067844523 396036430 /nfs/dbraw/zinc/03/64/30/396036430.db2.gz QZMRNKWLWAUCFQ-SNVBAGLBSA-N 1 2 310.379 0.197 50 0 DCAALO CN1C[C@@H]2CC[C@H](CC1=O)N2c1cc(N2CCOCC2)[nH+]cn1 ZINC000067908734 396038717 /nfs/dbraw/zinc/03/87/17/396038717.db2.gz VFMZMGGNAFDPNY-OLZOCXBDSA-N 1 2 317.393 0.513 50 0 DCAALO CN1C[C@@H]2CC[C@H](CC1=O)N2c1cc(N2CCOCC2)nc[nH+]1 ZINC000067908734 396038722 /nfs/dbraw/zinc/03/87/22/396038722.db2.gz VFMZMGGNAFDPNY-OLZOCXBDSA-N 1 2 317.393 0.513 50 0 DCAALO CN(Cc1nc2ccccc2[nH]1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1C ZINC000067967555 396040190 /nfs/dbraw/zinc/04/01/90/396040190.db2.gz ZCPPUOFSFGCCOF-CYBMUJFWSA-N 1 2 315.377 0.342 50 0 DCAALO CN(Cc1nc2ccccc2[nH]1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C ZINC000067967555 396040194 /nfs/dbraw/zinc/04/01/94/396040194.db2.gz ZCPPUOFSFGCCOF-CYBMUJFWSA-N 1 2 315.377 0.342 50 0 DCAALO COCCN1C[C@@H](NC(=O)c2ccc3[nH+]ccn3c2)CC1=O ZINC000252491996 396020884 /nfs/dbraw/zinc/02/08/84/396020884.db2.gz MAUHKYXIHCQKLY-LBPRGKRZSA-N 1 2 302.334 0.311 50 0 DCAALO c1ncn(C[C@H]2C[N@H+](Cc3ccc4c(c3)OCCO4)CCO2)n1 ZINC000069842325 396092185 /nfs/dbraw/zinc/09/21/85/396092185.db2.gz SAJPTOICXRWSMT-CQSZACIVSA-N 1 2 316.361 0.950 50 0 DCAALO c1ncn(C[C@H]2C[N@@H+](Cc3ccc4c(c3)OCCO4)CCO2)n1 ZINC000069842325 396092188 /nfs/dbraw/zinc/09/21/88/396092188.db2.gz SAJPTOICXRWSMT-CQSZACIVSA-N 1 2 316.361 0.950 50 0 DCAALO CCn1nc2c(cc1=O)C[N@@H+](CC(=O)NCc1ccco1)CC2 ZINC000072302257 396130791 /nfs/dbraw/zinc/13/07/91/396130791.db2.gz BHFQWMZYDKLRHK-UHFFFAOYSA-N 1 2 316.361 0.531 50 0 DCAALO CCn1nc2c(cc1=O)C[N@H+](CC(=O)NCc1ccco1)CC2 ZINC000072302257 396130796 /nfs/dbraw/zinc/13/07/96/396130796.db2.gz BHFQWMZYDKLRHK-UHFFFAOYSA-N 1 2 316.361 0.531 50 0 DCAALO C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C[C@H]1[NH+]1CCOCC1 ZINC000076052519 396194956 /nfs/dbraw/zinc/19/49/56/396194956.db2.gz CPDDEVQMVJGBTP-DTZQCDIJSA-N 1 2 318.421 0.703 50 0 DCAALO C[C@H](Cn1cncn1)NC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000263937726 396244119 /nfs/dbraw/zinc/24/41/19/396244119.db2.gz FVVXAFKELHAUNK-VXGBXAGGSA-N 1 2 303.370 0.979 50 0 DCAALO Cn1ccnc1CNC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000264227840 396263677 /nfs/dbraw/zinc/26/36/77/396263677.db2.gz VIQBWLZJYJZEJO-UHFFFAOYSA-N 1 2 300.366 0.847 50 0 DCAALO CNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CSCCS2)CC1 ZINC000365912381 397332930 /nfs/dbraw/zinc/33/29/30/397332930.db2.gz PAIFIIHPGHHFIV-NSHDSACASA-N 1 2 317.480 0.115 50 0 DCAALO CNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CSCCS2)CC1 ZINC000365912381 397332932 /nfs/dbraw/zinc/33/29/32/397332932.db2.gz PAIFIIHPGHHFIV-NSHDSACASA-N 1 2 317.480 0.115 50 0 DCAALO O[C@@H](COc1ccc(-c2nnco2)cc1)C[NH+]1CCOCC1 ZINC000019908913 296561855 /nfs/dbraw/zinc/56/18/55/296561855.db2.gz NKUKGAFZZSRQMB-CYBMUJFWSA-N 1 2 305.334 0.809 50 0 DCAALO CCn1nncc1C(=O)N1CCN(c2c[nH+]ccc2C)CC1 ZINC000329210459 159073407 /nfs/dbraw/zinc/07/34/07/159073407.db2.gz ZOPGXDDITSLYLH-UHFFFAOYSA-N 1 2 300.366 0.964 50 0 DCAALO CC(C)Cn1c(N)c(C(=O)C[NH+]2CCCCC2)c(=O)n(C)c1=O ZINC000016442075 415154868 /nfs/dbraw/zinc/15/48/68/415154868.db2.gz VTSXTDHTUGNVIF-UHFFFAOYSA-N 1 2 322.409 0.454 50 0 DCAALO CN(C)C(=O)C[N@H+](C)Cc1cc(=O)n2cc(Cl)ccc2n1 ZINC000026882402 415168924 /nfs/dbraw/zinc/16/89/24/415168924.db2.gz BVRINZJLJSNUBC-UHFFFAOYSA-N 1 2 308.769 0.868 50 0 DCAALO CN(C)C(=O)C[N@@H+](C)Cc1cc(=O)n2cc(Cl)ccc2n1 ZINC000026882402 415168929 /nfs/dbraw/zinc/16/89/29/415168929.db2.gz BVRINZJLJSNUBC-UHFFFAOYSA-N 1 2 308.769 0.868 50 0 DCAALO Cc1ccn2c(c1)ncc(C(=O)NCC[NH+]1CCOCC1)c2=O ZINC000044942654 415236091 /nfs/dbraw/zinc/23/60/91/415236091.db2.gz ZNDHDNFYDOBXKG-UHFFFAOYSA-N 1 2 316.361 0.065 50 0 DCAALO C[C@@H]1C[NH+](CCNC(=O)NCCCn2cccn2)C[C@@H](C)O1 ZINC000044953780 415239308 /nfs/dbraw/zinc/23/93/08/415239308.db2.gz QXFFAOMCXKEKEF-ZIAGYGMSSA-N 1 2 309.414 0.682 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)Nc1cn[nH]c1 ZINC000045968174 415256918 /nfs/dbraw/zinc/25/69/18/415256918.db2.gz SSUCNMIGKFBHDL-UHFFFAOYSA-N 1 2 302.338 0.963 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cccnc1-n1cncn1)C2 ZINC000065457349 415355935 /nfs/dbraw/zinc/35/59/35/415355935.db2.gz MCQKQNISOCCABA-LBPRGKRZSA-N 1 2 323.360 0.912 50 0 DCAALO CCO[C@H](C)C(=O)N1CCC[N@H+](CC(=O)N(CC)CC)CC1 ZINC000058953000 415343719 /nfs/dbraw/zinc/34/37/19/415343719.db2.gz AWEIRIWIVMJWDF-CQSZACIVSA-N 1 2 313.442 0.814 50 0 DCAALO CCO[C@H](C)C(=O)N1CCC[N@@H+](CC(=O)N(CC)CC)CC1 ZINC000058953000 415343726 /nfs/dbraw/zinc/34/37/26/415343726.db2.gz AWEIRIWIVMJWDF-CQSZACIVSA-N 1 2 313.442 0.814 50 0 DCAALO Cc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCC2)n1 ZINC000069482357 415397338 /nfs/dbraw/zinc/39/73/38/415397338.db2.gz YFLKOUZCNLLQBL-KBPBESRZSA-N 1 2 323.418 0.381 50 0 DCAALO CCn1cc(S(=O)(=O)NCC[C@@H]2C[N@H+](CC)CCO2)cn1 ZINC000067677176 415378631 /nfs/dbraw/zinc/37/86/31/415378631.db2.gz VWONHVCLMNNPGR-GFCCVEGCSA-N 1 2 316.427 0.292 50 0 DCAALO CCn1cc(S(=O)(=O)NCC[C@@H]2C[N@@H+](CC)CCO2)cn1 ZINC000067677176 415378639 /nfs/dbraw/zinc/37/86/39/415378639.db2.gz VWONHVCLMNNPGR-GFCCVEGCSA-N 1 2 316.427 0.292 50 0 DCAALO Cc1ccc(C(=O)N2CCC3(CC2)C(=O)NCC[N@H+]3C)cc1O ZINC000067677615 415381097 /nfs/dbraw/zinc/38/10/97/415381097.db2.gz QJGRSHLRKPWLFO-UHFFFAOYSA-N 1 2 317.389 0.737 50 0 DCAALO Cc1ccc(C(=O)N2CCC3(CC2)C(=O)NCC[N@@H+]3C)cc1O ZINC000067677615 415381102 /nfs/dbraw/zinc/38/11/02/415381102.db2.gz QJGRSHLRKPWLFO-UHFFFAOYSA-N 1 2 317.389 0.737 50 0 DCAALO Cc1ccccc1[C@@H](C(=O)NCCc1n[nH]c(=O)[nH]1)[NH+](C)C ZINC000095371054 415552786 /nfs/dbraw/zinc/55/27/86/415552786.db2.gz VUHFSFWCHNUMGS-ZDUSSCGKSA-N 1 2 303.366 0.368 50 0 DCAALO COCCCNC(=O)C[NH+]1CCN(c2nc(C)cc(C)n2)CC1 ZINC000095948458 415562153 /nfs/dbraw/zinc/56/21/53/415562153.db2.gz ADFISVZCPGPXSR-UHFFFAOYSA-N 1 2 321.425 0.368 50 0 DCAALO Cc1cccc2nc(CCNC(=O)C[NH+]3CCC(O)CC3)[nH]c21 ZINC000299792321 416069590 /nfs/dbraw/zinc/06/95/90/416069590.db2.gz FNEDOJFMEFIGHE-UHFFFAOYSA-N 1 2 316.405 0.987 50 0 DCAALO CCCn1ccnc1CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O ZINC000244659780 416330932 /nfs/dbraw/zinc/33/09/32/416330932.db2.gz HIOZQDAZLNOGHS-ZDUSSCGKSA-N 1 2 318.381 0.380 50 0 DCAALO CCn1nc(C)c(NC(=O)C[N@H+](CC)[C@H]2COC[C@@H]2O)c1C ZINC000244778682 416331125 /nfs/dbraw/zinc/33/11/25/416331125.db2.gz PUTHZNNCVYLCMK-STQMWFEESA-N 1 2 310.398 0.540 50 0 DCAALO CCn1nc(C)c(NC(=O)C[N@@H+](CC)[C@H]2COC[C@@H]2O)c1C ZINC000244778682 416331126 /nfs/dbraw/zinc/33/11/26/416331126.db2.gz PUTHZNNCVYLCMK-STQMWFEESA-N 1 2 310.398 0.540 50 0 DCAALO Cc1cc(NCc2nnc3ccc(N4CCCC4)nn32)nc[nH+]1 ZINC000575618121 417541585 /nfs/dbraw/zinc/54/15/85/417541585.db2.gz ZWWBVRXFFGRFQH-UHFFFAOYSA-N 1 2 310.365 1.435 50 0 DCAALO Cc1nnc2c(N3CCN(c4cc(C)[nH+]cn4)CC3)nccn12 ZINC000575617570 417542066 /nfs/dbraw/zinc/54/20/66/417542066.db2.gz UVRCUMWABCNCNE-UHFFFAOYSA-N 1 2 310.365 0.858 50 0 DCAALO Cn1nc2cccc(S(=O)(=O)NCCc3[nH]cc[nH+]3)c2n1 ZINC000534581824 334289438 /nfs/dbraw/zinc/28/94/38/334289438.db2.gz ZTQYROALTUBQHA-UHFFFAOYSA-N 1 2 306.351 0.212 50 0 DCAALO Cc1cc(C)n(CC(=O)N[C@@H](c2[nH+]ccn2C)C2CC2)c(=O)n1 ZINC000534639442 334310398 /nfs/dbraw/zinc/31/03/98/334310398.db2.gz UHGQGMCKBVREJL-CQSZACIVSA-N 1 2 315.377 0.861 50 0 DCAALO COCc1noc(CNC(=O)C[N@H+](C)Cc2ccncc2)n1 ZINC000534647845 334316138 /nfs/dbraw/zinc/31/61/38/334316138.db2.gz LQBDRCBUZQRNOZ-UHFFFAOYSA-N 1 2 305.338 0.359 50 0 DCAALO COCc1noc(CNC(=O)C[N@@H+](C)Cc2ccncc2)n1 ZINC000534647845 334316140 /nfs/dbraw/zinc/31/61/40/334316140.db2.gz LQBDRCBUZQRNOZ-UHFFFAOYSA-N 1 2 305.338 0.359 50 0 DCAALO CC(=O)c1c(C)nn(CC(=O)NCc2ccc[nH+]c2N)c1C ZINC000534647975 334316262 /nfs/dbraw/zinc/31/62/62/334316262.db2.gz VTQPAMDJLNWLKI-UHFFFAOYSA-N 1 2 301.350 0.996 50 0 DCAALO CC(C)Cc1cc(C[N@@H+]2CCN3CCN(C)C(=O)[C@H]3C2)[nH]n1 ZINC000244601966 528642858 /nfs/dbraw/zinc/64/28/58/528642858.db2.gz DVEYLTYNUJMOQS-OAHLLOKOSA-N 1 2 305.426 0.566 50 0 DCAALO CC(C)Cc1cc(C[N@H+]2CCN3CCN(C)C(=O)[C@H]3C2)[nH]n1 ZINC000244601966 528642869 /nfs/dbraw/zinc/64/28/69/528642869.db2.gz DVEYLTYNUJMOQS-OAHLLOKOSA-N 1 2 305.426 0.566 50 0 DCAALO CC(C)Cc1cc(C[N@@H+]2CCN3CCN(C)C(=O)[C@H]3C2)n[nH]1 ZINC000244601966 528642874 /nfs/dbraw/zinc/64/28/74/528642874.db2.gz DVEYLTYNUJMOQS-OAHLLOKOSA-N 1 2 305.426 0.566 50 0 DCAALO CC(C)Cc1cc(C[N@H+]2CCN3CCN(C)C(=O)[C@H]3C2)n[nH]1 ZINC000244601966 528642877 /nfs/dbraw/zinc/64/28/77/528642877.db2.gz DVEYLTYNUJMOQS-OAHLLOKOSA-N 1 2 305.426 0.566 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[N@H+](C)C[C@@H]2CCC[NH+](C)C2)cn1 ZINC000215898760 545938356 /nfs/dbraw/zinc/93/83/56/545938356.db2.gz DRCMYRUMLGYTSR-CYBMUJFWSA-N 1 2 321.425 0.771 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[N@@H+](C)C[C@@H]2CCC[NH+](C)C2)cn1 ZINC000215898760 545938358 /nfs/dbraw/zinc/93/83/58/545938358.db2.gz DRCMYRUMLGYTSR-CYBMUJFWSA-N 1 2 321.425 0.771 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[NH+](C)C[C@@H]2CCC[N@H+](C)C2)cn1 ZINC000215898760 545938361 /nfs/dbraw/zinc/93/83/61/545938361.db2.gz DRCMYRUMLGYTSR-CYBMUJFWSA-N 1 2 321.425 0.771 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[NH+](C)C[C@@H]2CCC[N@@H+](C)C2)cn1 ZINC000215898760 545938365 /nfs/dbraw/zinc/93/83/65/545938365.db2.gz DRCMYRUMLGYTSR-CYBMUJFWSA-N 1 2 321.425 0.771 50 0 DCAALO O=C(N[C@H](CO)Cc1ccccc1)C1([NH+]2CCOCC2)CCC1 ZINC000682239601 548364984 /nfs/dbraw/zinc/36/49/84/548364984.db2.gz SWWSEXAICKAUGY-INIZCTEOSA-N 1 2 318.417 0.961 50 0 DCAALO Cc1noc(C[N@H+]2CCC[C@@H](CNC(=O)c3cncn3C)C2)n1 ZINC000952973729 685599885 /nfs/dbraw/zinc/59/98/85/685599885.db2.gz MDGWIRYXMJZWRH-LBPRGKRZSA-N 1 2 318.381 0.754 50 0 DCAALO Cc1noc(C[N@@H+]2CCC[C@@H](CNC(=O)c3cncn3C)C2)n1 ZINC000952973729 685599888 /nfs/dbraw/zinc/59/98/88/685599888.db2.gz MDGWIRYXMJZWRH-LBPRGKRZSA-N 1 2 318.381 0.754 50 0 DCAALO Nc1cc(N2C[C@@H]3COCC[C@]3(CO)C2)nc(N2CCCC2)[nH+]1 ZINC001772706606 1157844787 /nfs/dbraw/zinc/84/47/87/1157844787.db2.gz IQZSHFUFUZZZTD-MLGOLLRUSA-N 1 2 319.409 0.494 50 0 DCAALO O=C(c1ccc(NCCc2c[nH]c[nH+]2)nc1)N1CCOCC1 ZINC001704352845 1179983588 /nfs/dbraw/zinc/98/35/88/1179983588.db2.gz ZYHAUDZKQKBXFJ-UHFFFAOYSA-N 1 2 301.350 0.932 50 0 DCAALO CCn1cc(C[N@H+](C)[C@H](C)CNS(=O)(=O)CC)c(C)n1 ZINC000823584003 758252951 /nfs/dbraw/zinc/25/29/51/758252951.db2.gz GIKPIYLQIAVBKZ-LLVKDONJSA-N 1 2 302.444 0.971 50 0 DCAALO CCn1cc(C[N@@H+](C)[C@H](C)CNS(=O)(=O)CC)c(C)n1 ZINC000823584003 758252963 /nfs/dbraw/zinc/25/29/63/758252963.db2.gz GIKPIYLQIAVBKZ-LLVKDONJSA-N 1 2 302.444 0.971 50 0 DCAALO CC(C)c1noc([C@H](C)NS(=O)(=O)N2CC[NH+](C)CC2)n1 ZINC000823791309 758275785 /nfs/dbraw/zinc/27/57/85/758275785.db2.gz YQEFICXYCFIEAK-JTQLQIEISA-N 1 2 317.415 0.336 50 0 DCAALO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(c2cc[nH]c(=O)c2)CC1 ZINC000952880751 768947077 /nfs/dbraw/zinc/94/70/77/768947077.db2.gz LLOJHUBBXJPKDP-CYBMUJFWSA-N 1 2 304.394 0.920 50 0 DCAALO Fc1cnccc1NCC[NH+]1CCN(c2ncccn2)CC1 ZINC001506400597 1017256322 /nfs/dbraw/zinc/25/63/22/1017256322.db2.gz FGFPRNFJUZSVLI-UHFFFAOYSA-N 1 2 302.357 0.667 50 0 DCAALO C[N@@H+]1CC[C@H](NC(=O)Cn2cnnn2)[C@@H]1c1ccc(F)c(F)c1 ZINC000097031806 185399054 /nfs/dbraw/zinc/39/90/54/185399054.db2.gz YJZSPVYSNXJXGG-JSGCOSHPSA-N 1 2 322.319 0.513 50 0 DCAALO C[N@H+]1CC[C@H](NC(=O)Cn2cnnn2)[C@@H]1c1ccc(F)c(F)c1 ZINC000097031806 185399055 /nfs/dbraw/zinc/39/90/55/185399055.db2.gz YJZSPVYSNXJXGG-JSGCOSHPSA-N 1 2 322.319 0.513 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cccc(-n2cccn2)c1 ZINC000072137003 191045842 /nfs/dbraw/zinc/04/58/42/191045842.db2.gz DUZMWTRRJHTGTQ-UHFFFAOYSA-N 1 2 300.362 0.934 50 0 DCAALO CCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1OC ZINC000072134596 191045860 /nfs/dbraw/zinc/04/58/60/191045860.db2.gz OHDNILVKDBUVEI-CYBMUJFWSA-N 1 2 305.378 0.522 50 0 DCAALO CCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1OC ZINC000072134596 191045863 /nfs/dbraw/zinc/04/58/63/191045863.db2.gz OHDNILVKDBUVEI-CYBMUJFWSA-N 1 2 305.378 0.522 50 0 DCAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCC[C@@](O)(CO)C1 ZINC000072134765 191046579 /nfs/dbraw/zinc/04/65/79/191046579.db2.gz DCVJEPNVOZLERC-INIZCTEOSA-N 1 2 308.378 0.677 50 0 DCAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CC[C@H](CO)[C@@H](O)C1 ZINC000072150166 191056089 /nfs/dbraw/zinc/05/60/89/191056089.db2.gz GTXQELACYHSYDG-CJNGLKHVSA-N 1 2 317.389 0.937 50 0 DCAALO CC(C)c1nc(CCN(C)C(=O)C[C@@H]2C(=O)NCC[N@H+]2C)no1 ZINC000072162487 191063451 /nfs/dbraw/zinc/06/34/51/191063451.db2.gz RWBMQOLEDWDCKO-LLVKDONJSA-N 1 2 323.397 0.014 50 0 DCAALO CC(C)c1nc(CCN(C)C(=O)C[C@@H]2C(=O)NCC[N@@H+]2C)no1 ZINC000072162487 191063453 /nfs/dbraw/zinc/06/34/53/191063453.db2.gz RWBMQOLEDWDCKO-LLVKDONJSA-N 1 2 323.397 0.014 50 0 DCAALO C[N@H+](CC(=O)N1CCC[C@](O)(CO)CC1)Cc1ccccc1F ZINC000072167182 191066371 /nfs/dbraw/zinc/06/63/71/191066371.db2.gz SSNNUDULPMKSCF-QGZVFWFLSA-N 1 2 324.396 0.993 50 0 DCAALO C[N@@H+](CC(=O)N1CCC[C@](O)(CO)CC1)Cc1ccccc1F ZINC000072167182 191066372 /nfs/dbraw/zinc/06/63/72/191066372.db2.gz SSNNUDULPMKSCF-QGZVFWFLSA-N 1 2 324.396 0.993 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1ccc(N(C)C)nn1)C2 ZINC000072242392 191086209 /nfs/dbraw/zinc/08/62/09/191086209.db2.gz MJHMDAPIZIECLW-LLVKDONJSA-N 1 2 300.366 0.792 50 0 DCAALO O[C@H](COc1ccc2c(c1)OCO2)C[NH+]1CC(n2cccn2)C1 ZINC000072254017 191087186 /nfs/dbraw/zinc/08/71/86/191087186.db2.gz MIURIKYQPUOFAF-ZDUSSCGKSA-N 1 2 317.345 0.908 50 0 DCAALO O=C(C[N@@H+]1CCC[C@H](c2cc[nH]n2)C1)N[C@@H]1CCCCNC1=O ZINC000072270687 191094080 /nfs/dbraw/zinc/09/40/80/191094080.db2.gz DAFYZEFSOHFOSH-GXTWGEPZSA-N 1 2 319.409 0.374 50 0 DCAALO O=C(C[N@H+]1CCC[C@H](c2cc[nH]n2)C1)N[C@@H]1CCCCNC1=O ZINC000072270687 191094083 /nfs/dbraw/zinc/09/40/83/191094083.db2.gz DAFYZEFSOHFOSH-GXTWGEPZSA-N 1 2 319.409 0.374 50 0 DCAALO CS(=O)(=O)Cc1ccc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)o1 ZINC000075581996 191495062 /nfs/dbraw/zinc/49/50/62/191495062.db2.gz PQWWNTWKWWUFDR-SNVBAGLBSA-N 1 2 323.374 0.766 50 0 DCAALO O=C(NCCc1c[nH+]c[nH]1)[C@H]1CC(=O)N(Cc2ccccn2)C1 ZINC000091754794 193102185 /nfs/dbraw/zinc/10/21/85/193102185.db2.gz RJQLYWVTVNCOJT-LBPRGKRZSA-N 1 2 313.361 0.512 50 0 DCAALO O=C(NCCc1c[nH]c[nH+]1)[C@H]1CC(=O)N(Cc2ccccn2)C1 ZINC000091754794 193102186 /nfs/dbraw/zinc/10/21/86/193102186.db2.gz RJQLYWVTVNCOJT-LBPRGKRZSA-N 1 2 313.361 0.512 50 0 DCAALO O=C1NC(=O)C(N2CC[NH+](Cc3ccccc3)CC2)=C1Cl ZINC000019912172 182163812 /nfs/dbraw/zinc/16/38/12/182163812.db2.gz HGOVZTGQTJEDKN-UHFFFAOYSA-N 1 2 305.765 0.911 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(c2ccccc2F)=NO1 ZINC000019894426 182161631 /nfs/dbraw/zinc/16/16/31/182161631.db2.gz RMPUUQZWZSNGFJ-HNNXBMFYSA-N 1 2 321.352 0.767 50 0 DCAALO COc1ccc(C(=O)NC(=S)NCC[NH+]2CCOCC2)cc1 ZINC000020149089 182192197 /nfs/dbraw/zinc/19/21/97/182192197.db2.gz REQFRMWYNRMKSZ-UHFFFAOYSA-N 1 2 323.418 0.632 50 0 DCAALO O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cc[nH+]c2)nc1 ZINC000040493501 183080434 /nfs/dbraw/zinc/08/04/34/183080434.db2.gz DISRJJWKLBKDCH-NSHDSACASA-N 1 2 306.347 0.184 50 0 DCAALO C[C@H](CNC(=O)c1cnc2sccn2c1=O)[NH+]1CCOCC1 ZINC000040512405 183087616 /nfs/dbraw/zinc/08/76/16/183087616.db2.gz GVRPWKVTAOETFL-SNVBAGLBSA-N 1 2 322.390 0.207 50 0 DCAALO O=C(C[NH+]1CCSCC1)NC[C@@H]1COc2ccccc2O1 ZINC000040540646 183097207 /nfs/dbraw/zinc/09/72/07/183097207.db2.gz VNLMZYFNOXXIIG-GFCCVEGCSA-N 1 2 308.403 0.991 50 0 DCAALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)N1CCOCC1 ZINC000042309937 183253051 /nfs/dbraw/zinc/25/30/51/183253051.db2.gz VYPPSIZCWUCOMN-CQSZACIVSA-N 1 2 315.439 0.236 50 0 DCAALO Cc1nccc(N2CCN(C(=O)CCn3cc[nH+]c3)CC2)n1 ZINC000273941801 211194889 /nfs/dbraw/zinc/19/48/89/211194889.db2.gz KHFIDLDOURMOKQ-UHFFFAOYSA-N 1 2 300.366 0.720 50 0 DCAALO CC(C)C[C@@H]([NH2+]CC(=O)Nc1cnccn1)c1ncnn1C ZINC000065493211 184354198 /nfs/dbraw/zinc/35/41/98/184354198.db2.gz NUQNULVVMLVFTL-LLVKDONJSA-N 1 2 303.370 0.921 50 0 DCAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)N1CCC[C@H](c2nncn2C)C1 ZINC000065449749 184346383 /nfs/dbraw/zinc/34/63/83/184346383.db2.gz BKPOEHPOAYNSKS-STQMWFEESA-N 1 2 317.397 0.989 50 0 DCAALO Cc1[nH+]c2n(c1C)CCN(Cc1nc3c(cnn3C)c(=O)[nH]1)C2 ZINC000065473439 184350597 /nfs/dbraw/zinc/35/05/97/184350597.db2.gz ULYRNFYWKQQAOT-UHFFFAOYSA-N 1 2 313.365 0.486 50 0 DCAALO Cc1[nH]c(C[N@@H+]2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)[O-])C2)c[nH+]1 ZINC000065491646 184353762 /nfs/dbraw/zinc/35/37/62/184353762.db2.gz SSLNLKKCALIFEW-MLGOLLRUSA-N 1 2 318.377 0.473 50 0 DCAALO Cc1[nH]c(C[N@H+]2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)[O-])C2)c[nH+]1 ZINC000065491646 184353764 /nfs/dbraw/zinc/35/37/64/184353764.db2.gz SSLNLKKCALIFEW-MLGOLLRUSA-N 1 2 318.377 0.473 50 0 DCAALO CC(=O)Nc1ccc(CNC(=O)C[NH2+]Cc2nnc(C)o2)cc1 ZINC000065491726 184353831 /nfs/dbraw/zinc/35/38/31/184353831.db2.gz PGJABHRZAPODCY-UHFFFAOYSA-N 1 2 317.349 0.742 50 0 DCAALO CC(=O)NCC1CCN(c2ncnc3c2C[N@H+](C)CC3)CC1 ZINC000065565464 184367305 /nfs/dbraw/zinc/36/73/05/184367305.db2.gz AHXLVPMRWHITAA-UHFFFAOYSA-N 1 2 303.410 0.817 50 0 DCAALO CC(=O)NCC1CCN(c2ncnc3c2C[N@@H+](C)CC3)CC1 ZINC000065565464 184367307 /nfs/dbraw/zinc/36/73/07/184367307.db2.gz AHXLVPMRWHITAA-UHFFFAOYSA-N 1 2 303.410 0.817 50 0 DCAALO CN(C)c1[nH+]cccc1CNC(=O)N1CCC(CC(N)=O)CC1 ZINC000065589268 184369563 /nfs/dbraw/zinc/36/95/63/184369563.db2.gz YGHAYUYLQNAYGE-UHFFFAOYSA-N 1 2 319.409 0.945 50 0 DCAALO O=C(NCc1ccoc1)N1CCCO[C@@H](C[NH+]2CCOCC2)C1 ZINC000426618335 257245049 /nfs/dbraw/zinc/24/50/49/257245049.db2.gz MVCLRFFQVFBRGR-HNNXBMFYSA-N 1 2 323.393 0.912 50 0 DCAALO CC(C)OCC(=O)N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O ZINC000426552130 257246774 /nfs/dbraw/zinc/24/67/74/257246774.db2.gz VELVKURFRRSZKC-CHWSQXEVSA-N 1 2 313.423 0.620 50 0 DCAALO CC(C)OCC(=O)N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O ZINC000426552130 257246775 /nfs/dbraw/zinc/24/67/75/257246775.db2.gz VELVKURFRRSZKC-CHWSQXEVSA-N 1 2 313.423 0.620 50 0 DCAALO O=C([C@H]1COCCO1)N(CC[NH+]1CCOCC1)c1ccccc1 ZINC000072069148 184928967 /nfs/dbraw/zinc/92/89/67/184928967.db2.gz VAROMFQOBIWHMN-MRXNPFEDSA-N 1 2 320.389 0.767 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ncccn2)CC1 ZINC000020625183 395691247 /nfs/dbraw/zinc/69/12/47/395691247.db2.gz SSUHDQYMSOZXRZ-UHFFFAOYSA-N 1 2 319.409 0.141 50 0 DCAALO CCCS(=O)(=O)N1CC[NH+](C[C@@H](O)c2ccco2)CC1 ZINC000030534442 395702936 /nfs/dbraw/zinc/70/29/36/395702936.db2.gz NEVLXFYDJHHONY-GFCCVEGCSA-N 1 2 302.396 0.670 50 0 DCAALO CCNC(=O)c1cccc(NC(=O)C[N@H+](CC(N)=O)C(C)C)c1 ZINC000031345871 395706370 /nfs/dbraw/zinc/70/63/70/395706370.db2.gz XMARLOCFCYUJMM-UHFFFAOYSA-N 1 2 320.393 0.571 50 0 DCAALO CCNC(=O)c1cccc(NC(=O)C[N@@H+](CC(N)=O)C(C)C)c1 ZINC000031345871 395706371 /nfs/dbraw/zinc/70/63/71/395706371.db2.gz XMARLOCFCYUJMM-UHFFFAOYSA-N 1 2 320.393 0.571 50 0 DCAALO O=S1(=O)CCC[C@H]1C[NH2+]Cc1cnn(-c2ccccc2)n1 ZINC000089857650 395715879 /nfs/dbraw/zinc/71/58/79/395715879.db2.gz PIEYTDOJRLGQPA-AWEZNQCLSA-N 1 2 306.391 0.934 50 0 DCAALO Cn1cnc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000035600999 395720769 /nfs/dbraw/zinc/72/07/69/395720769.db2.gz VENIIIMIVSWSKR-UHFFFAOYSA-N 1 2 307.379 0.326 50 0 DCAALO CNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)cs1 ZINC000035784236 395721793 /nfs/dbraw/zinc/72/17/93/395721793.db2.gz AJIGNRTTXFBANF-UHFFFAOYSA-N 1 2 303.409 0.044 50 0 DCAALO CN(C[C@@H]1CN(Cc2[nH+]ccn2C)CCO1)c1cccnn1 ZINC000084331627 395697124 /nfs/dbraw/zinc/69/71/24/395697124.db2.gz IMSRAHUILZEXJB-CYBMUJFWSA-N 1 2 302.382 0.547 50 0 DCAALO NC(=O)C1CCN(C(=O)NCCc2cn3ccccc3[nH+]2)CC1 ZINC000040487802 395733757 /nfs/dbraw/zinc/73/37/57/395733757.db2.gz RWWNLNSOEMEGQM-UHFFFAOYSA-N 1 2 315.377 0.784 50 0 DCAALO COCCCNC(=O)[C@H](C)[NH+]1CCN(c2cnccn2)CC1 ZINC000042633340 395747378 /nfs/dbraw/zinc/74/73/78/395747378.db2.gz XTJJVGHARBDWRS-ZDUSSCGKSA-N 1 2 307.398 0.140 50 0 DCAALO C[N@H+](CC(=O)NC1CC1)[C@H]1CCCN(CC(F)(F)F)C1=O ZINC000096486693 395753884 /nfs/dbraw/zinc/75/38/84/395753884.db2.gz CJCKRNPNPHUKCH-JTQLQIEISA-N 1 2 307.316 0.750 50 0 DCAALO C[N@@H+](CC(=O)NC1CC1)[C@H]1CCCN(CC(F)(F)F)C1=O ZINC000096486693 395753886 /nfs/dbraw/zinc/75/38/86/395753886.db2.gz CJCKRNPNPHUKCH-JTQLQIEISA-N 1 2 307.316 0.750 50 0 DCAALO CC(C)NC(=O)[C@H](C)[NH+]1CCN(C[C@H](O)C(F)(F)F)CC1 ZINC000097378014 395757670 /nfs/dbraw/zinc/75/76/70/395757670.db2.gz MRJUCSDXMMEIJX-QWRGUYRKSA-N 1 2 311.348 0.440 50 0 DCAALO O=C(Cn1cccn1)N1CC[N@H+](Cc2ccoc2)C[C@H](O)C1 ZINC000097475036 395757966 /nfs/dbraw/zinc/75/79/66/395757966.db2.gz PSALALJWTYFIGS-AWEZNQCLSA-N 1 2 304.350 0.181 50 0 DCAALO O=C(Cn1cccn1)N1CC[N@@H+](Cc2ccoc2)C[C@H](O)C1 ZINC000097475036 395757969 /nfs/dbraw/zinc/75/79/69/395757969.db2.gz PSALALJWTYFIGS-AWEZNQCLSA-N 1 2 304.350 0.181 50 0 DCAALO C[C@@H](C(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1)N1CCCCC1=O ZINC000107058047 395784714 /nfs/dbraw/zinc/78/47/14/395784714.db2.gz BALFSZAZMDGRQM-ILXRZTDVSA-N 1 2 323.437 0.567 50 0 DCAALO C[N@@H+]1CC[C@@H](NC(=O)Cn2cnnn2)[C@H]1c1ccc(F)c(F)c1 ZINC000108460745 395790012 /nfs/dbraw/zinc/79/00/12/395790012.db2.gz YJZSPVYSNXJXGG-TZMCWYRMSA-N 1 2 322.319 0.513 50 0 DCAALO C[N@H+]1CC[C@@H](NC(=O)Cn2cnnn2)[C@H]1c1ccc(F)c(F)c1 ZINC000108460745 395790013 /nfs/dbraw/zinc/79/00/13/395790013.db2.gz YJZSPVYSNXJXGG-TZMCWYRMSA-N 1 2 322.319 0.513 50 0 DCAALO O=C(Cc1cnc[nH]1)N1CC[N@H+](Cc2ccco2)C[C@@H](O)C1 ZINC000097601055 395759500 /nfs/dbraw/zinc/75/95/00/395759500.db2.gz HYXNOBHKYXKZLZ-CYBMUJFWSA-N 1 2 304.350 0.251 50 0 DCAALO O=C(Cc1cnc[nH]1)N1CC[N@@H+](Cc2ccco2)C[C@@H](O)C1 ZINC000097601055 395759502 /nfs/dbraw/zinc/75/95/02/395759502.db2.gz HYXNOBHKYXKZLZ-CYBMUJFWSA-N 1 2 304.350 0.251 50 0 DCAALO CNC(=O)C1C[NH+]([C@H](C)C(=O)Nc2cc(OC)ccc2OC)C1 ZINC000225387607 395858852 /nfs/dbraw/zinc/85/88/52/395858852.db2.gz FPYNUCBHOLVEOJ-SNVBAGLBSA-N 1 2 321.377 0.709 50 0 DCAALO COc1ncccc1CNC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000048938909 395825315 /nfs/dbraw/zinc/82/53/15/395825315.db2.gz IFWKAPFFAXQVSY-LBPRGKRZSA-N 1 2 308.382 0.610 50 0 DCAALO Cc1cc(NC(=O)C[NH+]2CCC(N3CCNC3=O)CC2)no1 ZINC000052215864 395860812 /nfs/dbraw/zinc/86/08/12/395860812.db2.gz XNBQJRUGIHRZMA-UHFFFAOYSA-N 1 2 307.354 0.411 50 0 DCAALO O=C([C@H](O)C1CCCCC1)N1CC[NH+](CCn2cncn2)CC1 ZINC000220260313 395847888 /nfs/dbraw/zinc/84/78/88/395847888.db2.gz WOLGBNNNOHNEBP-OAHLLOKOSA-N 1 2 321.425 0.364 50 0 DCAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(Cc2ccn(C)c(=O)c2)CC1 ZINC000051181164 395848251 /nfs/dbraw/zinc/84/82/51/395848251.db2.gz QCWRZUVNPPXJQJ-CYBMUJFWSA-N 1 2 318.421 0.170 50 0 DCAALO COc1ccc([C@H](NC(=O)Cn2cc[nH+]c2)C2CC(O)C2)cn1 ZINC000223892792 395857212 /nfs/dbraw/zinc/85/72/12/395857212.db2.gz FVXQSRHWBAVHAU-ZUEPYMLJSA-N 1 2 316.361 0.915 50 0 DCAALO COCC[N@H+](CC(=O)N(C)C)Cc1cc(C)c(C(=O)OC)o1 ZINC000051922154 395857457 /nfs/dbraw/zinc/85/74/57/395857457.db2.gz MQTYRKZMOLEPNK-UHFFFAOYSA-N 1 2 312.366 0.911 50 0 DCAALO COCC[N@@H+](CC(=O)N(C)C)Cc1cc(C)c(C(=O)OC)o1 ZINC000051922154 395857459 /nfs/dbraw/zinc/85/74/59/395857459.db2.gz MQTYRKZMOLEPNK-UHFFFAOYSA-N 1 2 312.366 0.911 50 0 DCAALO COc1ccc([C@@H](NC(=O)Cn2cc[nH+]c2)C2CC(O)C2)cn1 ZINC000223892735 395857584 /nfs/dbraw/zinc/85/75/84/395857584.db2.gz FVXQSRHWBAVHAU-SEEARECTSA-N 1 2 316.361 0.915 50 0 DCAALO CCS(=O)(=O)c1ccc(N2CC[N@H+](CCO)[C@@H](C)C2)cc1 ZINC000225524239 395861731 /nfs/dbraw/zinc/86/17/31/395861731.db2.gz DHVHZRQIMDTHHD-ZDUSSCGKSA-N 1 2 312.435 0.983 50 0 DCAALO CCS(=O)(=O)c1ccc(N2CC[N@@H+](CCO)[C@@H](C)C2)cc1 ZINC000225524239 395861734 /nfs/dbraw/zinc/86/17/34/395861734.db2.gz DHVHZRQIMDTHHD-ZDUSSCGKSA-N 1 2 312.435 0.983 50 0 DCAALO C[C@@H](C(=O)N1CCCC1)[N@@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000229778499 395876827 /nfs/dbraw/zinc/87/68/27/395876827.db2.gz HDQCIPSKGDISKP-NWDGAFQWSA-N 1 2 303.428 0.011 50 0 DCAALO C[C@@H](C(=O)N1CCCC1)[N@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000229778499 395876830 /nfs/dbraw/zinc/87/68/30/395876830.db2.gz HDQCIPSKGDISKP-NWDGAFQWSA-N 1 2 303.428 0.011 50 0 DCAALO CC(C)C(=O)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000058169172 395951690 /nfs/dbraw/zinc/95/16/90/395951690.db2.gz VRTSGKHFWYPQMT-UHFFFAOYSA-N 1 2 304.394 0.893 50 0 DCAALO Cc1ncc2c(n1)C[N@H+]([C@H](C)C(=O)NC[C@H]1CCCO1)CC2 ZINC000247972311 395980606 /nfs/dbraw/zinc/98/06/06/395980606.db2.gz STPNDZCFACHWCD-BXUZGUMPSA-N 1 2 304.394 0.827 50 0 DCAALO Cc1ncc2c(n1)C[N@@H+]([C@H](C)C(=O)NC[C@H]1CCCO1)CC2 ZINC000247972311 395980607 /nfs/dbraw/zinc/98/06/07/395980607.db2.gz STPNDZCFACHWCD-BXUZGUMPSA-N 1 2 304.394 0.827 50 0 DCAALO C[C@@H]1CN(c2cc(N3CCC[C@H]3C(N)=O)nc[nH+]2)C[C@H](C)O1 ZINC000253603858 396031636 /nfs/dbraw/zinc/03/16/36/396031636.db2.gz NZGBWCATMWNPEU-TUAOUCFPSA-N 1 2 305.382 0.544 50 0 DCAALO C[C@@H]1CN(c2cc(N3CCC[C@H]3C(N)=O)[nH+]cn2)C[C@H](C)O1 ZINC000253603858 396031639 /nfs/dbraw/zinc/03/16/39/396031639.db2.gz NZGBWCATMWNPEU-TUAOUCFPSA-N 1 2 305.382 0.544 50 0 DCAALO C[C@@H]1CN(C(=O)c2cc(CN3CCOCC3)on2)CC[N@@H+]1C ZINC000067855782 396036476 /nfs/dbraw/zinc/03/64/76/396036476.db2.gz QDXTWJGZAZLKLP-GFCCVEGCSA-N 1 2 308.382 0.283 50 0 DCAALO C[C@@H]1CN(C(=O)c2cc(CN3CCOCC3)on2)CC[N@H+]1C ZINC000067855782 396036478 /nfs/dbraw/zinc/03/64/78/396036478.db2.gz QDXTWJGZAZLKLP-GFCCVEGCSA-N 1 2 308.382 0.283 50 0 DCAALO CCc1[nH+]c(C)ccc1OCC(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000067982600 396041722 /nfs/dbraw/zinc/04/17/22/396041722.db2.gz STEUDUSLIWDGCJ-LLVKDONJSA-N 1 2 310.375 0.758 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)NC[C@H](O)c1cccc(F)c1 ZINC000069203381 396072298 /nfs/dbraw/zinc/07/22/98/396072298.db2.gz NKEKGJLRMSPZOZ-AWEZNQCLSA-N 1 2 311.357 0.491 50 0 DCAALO Cc1nnc(NC(=O)C[N@@H+]2CCC[C@H](Cn3cncn3)C2)s1 ZINC000069662898 396086398 /nfs/dbraw/zinc/08/63/98/396086398.db2.gz WOIGCSGNAKLKPD-NSHDSACASA-N 1 2 321.410 0.789 50 0 DCAALO Cc1nnc(NC(=O)C[N@H+]2CCC[C@H](Cn3cncn3)C2)s1 ZINC000069662898 396086399 /nfs/dbraw/zinc/08/63/99/396086399.db2.gz WOIGCSGNAKLKPD-NSHDSACASA-N 1 2 321.410 0.789 50 0 DCAALO CCc1nnc([C@H](C)N2CC[NH+](CC(=O)N3CCCC3)CC2)o1 ZINC000069702134 396087816 /nfs/dbraw/zinc/08/78/16/396087816.db2.gz OAZZTZJMTYLNRI-ZDUSSCGKSA-N 1 2 321.425 0.933 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000069739197 396088277 /nfs/dbraw/zinc/08/82/77/396088277.db2.gz OHAIWPFEVTZRPN-NXEZZACHSA-N 1 2 318.299 0.799 50 0 DCAALO CN1C[C@@H](C(=O)N2CCC[N@H+](Cc3cscn3)CC2)CC1=O ZINC000069776791 396090511 /nfs/dbraw/zinc/09/05/11/396090511.db2.gz OYAQCUKACDVRNU-LBPRGKRZSA-N 1 2 322.434 0.656 50 0 DCAALO CN1C[C@@H](C(=O)N2CCC[N@@H+](Cc3cscn3)CC2)CC1=O ZINC000069776791 396090513 /nfs/dbraw/zinc/09/05/13/396090513.db2.gz OYAQCUKACDVRNU-LBPRGKRZSA-N 1 2 322.434 0.656 50 0 DCAALO O[C@H](COc1ccccc1)C[N@@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000069810408 396090777 /nfs/dbraw/zinc/09/07/77/396090777.db2.gz FFPHVRICEYFSCC-HOCLYGCPSA-N 1 2 318.377 0.419 50 0 DCAALO O[C@H](COc1ccccc1)C[N@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000069810408 396090781 /nfs/dbraw/zinc/09/07/81/396090781.db2.gz FFPHVRICEYFSCC-HOCLYGCPSA-N 1 2 318.377 0.419 50 0 DCAALO Cc1csc(=O)n1CCC(=O)OCC[N@H+]1CCOC[C@H]1C ZINC000170616648 396096018 /nfs/dbraw/zinc/09/60/18/396096018.db2.gz OHEWUODKHKICSV-LLVKDONJSA-N 1 2 314.407 0.872 50 0 DCAALO Cc1csc(=O)n1CCC(=O)OCC[N@@H+]1CCOC[C@H]1C ZINC000170616648 396096022 /nfs/dbraw/zinc/09/60/22/396096022.db2.gz OHEWUODKHKICSV-LLVKDONJSA-N 1 2 314.407 0.872 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2cnc(C)s2)CC1 ZINC000071881972 396122494 /nfs/dbraw/zinc/12/24/94/396122494.db2.gz UGOFFROWNZWTHT-LBPRGKRZSA-N 1 2 313.423 0.607 50 0 DCAALO CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000072254951 396127979 /nfs/dbraw/zinc/12/79/79/396127979.db2.gz JOEVSTOFWPLYLG-STQMWFEESA-N 1 2 308.407 0.968 50 0 DCAALO Cc1nc(C)n(C[C@H]2C[N@H+](CCN3CCCC3=O)CCO2)n1 ZINC000072253498 396128160 /nfs/dbraw/zinc/12/81/60/396128160.db2.gz IHYMMKWPRDEIAY-CQSZACIVSA-N 1 2 307.398 0.218 50 0 DCAALO Cc1nc(C)n(C[C@H]2C[N@@H+](CCN3CCCC3=O)CCO2)n1 ZINC000072253498 396128162 /nfs/dbraw/zinc/12/81/62/396128162.db2.gz IHYMMKWPRDEIAY-CQSZACIVSA-N 1 2 307.398 0.218 50 0 DCAALO CN(CC(=O)N1CCCC1)c1cc(N2CCC[C@@H]2CO)nc[nH+]1 ZINC000072276028 396128799 /nfs/dbraw/zinc/12/87/99/396128799.db2.gz LLCJQQQIKAXGEL-CYBMUJFWSA-N 1 2 319.409 0.496 50 0 DCAALO CN(CC(=O)N1CCCC1)c1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000072276028 396128803 /nfs/dbraw/zinc/12/88/03/396128803.db2.gz LLCJQQQIKAXGEL-CYBMUJFWSA-N 1 2 319.409 0.496 50 0 DCAALO COc1ccnc(N2CCN(Cc3[nH+]ccn3C)[C@@H](C)C2)n1 ZINC000072276322 396129180 /nfs/dbraw/zinc/12/91/80/396129180.db2.gz XLTOIYUIIYQDKP-LBPRGKRZSA-N 1 2 302.382 0.929 50 0 DCAALO NC(=O)c1ccc(C[N@@H+]2CCO[C@@H](Cn3cccn3)C2)cc1 ZINC000069415373 396078250 /nfs/dbraw/zinc/07/82/50/396078250.db2.gz CZSYPLSMDCHLAP-OAHLLOKOSA-N 1 2 300.362 0.883 50 0 DCAALO NC(=O)c1ccc(C[N@H+]2CCO[C@@H](Cn3cccn3)C2)cc1 ZINC000069415373 396078253 /nfs/dbraw/zinc/07/82/53/396078253.db2.gz CZSYPLSMDCHLAP-OAHLLOKOSA-N 1 2 300.362 0.883 50 0 DCAALO C[C@H](C(=O)N1CCCC1)[N@@H+]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000069442733 396078644 /nfs/dbraw/zinc/07/86/44/396078644.db2.gz HDQCIPSKGDISKP-NEPJUHHUSA-N 1 2 303.428 0.011 50 0 DCAALO C[C@H](C(=O)N1CCCC1)[N@H+]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000069442733 396078646 /nfs/dbraw/zinc/07/86/46/396078646.db2.gz HDQCIPSKGDISKP-NEPJUHHUSA-N 1 2 303.428 0.011 50 0 DCAALO Cc1nnc2ccc(N3CCN(Cc4[nH+]ccn4C)CC3)nn12 ZINC000069444187 396078882 /nfs/dbraw/zinc/07/88/82/396078882.db2.gz QBNLUVYZELCDSE-UHFFFAOYSA-N 1 2 312.381 0.488 50 0 DCAALO COCCCNC(=O)[C@H](C)[NH+]1CCN(c2cccc(F)n2)CC1 ZINC000069633186 396085429 /nfs/dbraw/zinc/08/54/29/396085429.db2.gz ZZWDDCKYIPIHTB-ZDUSSCGKSA-N 1 2 324.400 0.884 50 0 DCAALO COc1cc(C(=O)OCC[NH+]2CCOCC2)cc(OC)c1O ZINC000075279125 396178672 /nfs/dbraw/zinc/17/86/72/396178672.db2.gz ZHWDCYGVQXDKJT-UHFFFAOYSA-N 1 2 311.334 0.898 50 0 DCAALO C[NH+](C)[C@@H](CNC(=O)NCCS(C)(=O)=O)c1ccco1 ZINC000076037901 396191989 /nfs/dbraw/zinc/19/19/89/396191989.db2.gz VJOARWXKKICBHQ-JTQLQIEISA-N 1 2 303.384 0.226 50 0 DCAALO CCc1noc(C[N@@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000083830511 396316930 /nfs/dbraw/zinc/31/69/30/396316930.db2.gz NGIMSZKBYFMVPB-CQSZACIVSA-N 1 2 307.354 0.537 50 0 DCAALO CCc1noc(C[N@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000083830511 396316932 /nfs/dbraw/zinc/31/69/32/396316932.db2.gz NGIMSZKBYFMVPB-CQSZACIVSA-N 1 2 307.354 0.537 50 0 DCAALO O=S(=O)(c1cccnc1)N1CC[NH+](C2CCOCC2)CC1 ZINC000080827279 396287460 /nfs/dbraw/zinc/28/74/60/396287460.db2.gz WMTYKDWYPGGFKK-UHFFFAOYSA-N 1 2 311.407 0.567 50 0 DCAALO CCc1nc(C[N@@H+]2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)no1 ZINC000299774874 396714479 /nfs/dbraw/zinc/71/44/79/396714479.db2.gz GRZCSGRSEKVCGN-ZWUHOBOKSA-N 1 2 323.393 0.620 50 0 DCAALO CCc1nc(C[N@H+]2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)no1 ZINC000299774874 396714480 /nfs/dbraw/zinc/71/44/80/396714480.db2.gz GRZCSGRSEKVCGN-ZWUHOBOKSA-N 1 2 323.393 0.620 50 0 DCAALO C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@@H]1[NH+]1CCOCC1 ZINC000076052487 286919177 /nfs/dbraw/zinc/91/91/77/286919177.db2.gz GLBXSURCQBMNLL-ILXRZTDVSA-N 1 2 312.410 0.361 50 0 DCAALO C[C@H](NC(N)=O)C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000025397785 415163349 /nfs/dbraw/zinc/16/33/49/415163349.db2.gz JYRRMIJWSRVUMC-ZDUSSCGKSA-N 1 2 320.393 0.266 50 0 DCAALO CCCn1nnnc1C[N@@H+]1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000044950537 415240476 /nfs/dbraw/zinc/24/04/76/415240476.db2.gz ZZLVNEZOIDVZTP-CYBMUJFWSA-N 1 2 306.414 0.821 50 0 DCAALO CCCn1nnnc1C[N@H+]1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000044950537 415240482 /nfs/dbraw/zinc/24/04/82/415240482.db2.gz ZZLVNEZOIDVZTP-CYBMUJFWSA-N 1 2 306.414 0.821 50 0 DCAALO C[C@H](C(=O)N1CC[NH+](Cc2ccccn2)CC1)n1cncn1 ZINC000045221499 415241756 /nfs/dbraw/zinc/24/17/56/415241756.db2.gz GDCSNBDIPHNZFK-CYBMUJFWSA-N 1 2 300.366 0.579 50 0 DCAALO CC(C)C[N@H+](CC(N)=O)CC(=O)Nc1sccc1C(N)=O ZINC000044898658 415232066 /nfs/dbraw/zinc/23/20/66/415232066.db2.gz NYGDNTUDLFUXSR-UHFFFAOYSA-N 1 2 312.395 0.229 50 0 DCAALO CC(C)C[N@@H+](CC(N)=O)CC(=O)Nc1sccc1C(N)=O ZINC000044898658 415232076 /nfs/dbraw/zinc/23/20/76/415232076.db2.gz NYGDNTUDLFUXSR-UHFFFAOYSA-N 1 2 312.395 0.229 50 0 DCAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cncc(F)c2)CC1 ZINC000332238750 415307837 /nfs/dbraw/zinc/30/78/37/415307837.db2.gz SWFFKZJATGWRJI-UHFFFAOYSA-N 1 2 308.357 0.505 50 0 DCAALO CCNC(=O)C[N@H+]1CCCN(C(=O)c2cncc(F)c2)CC1 ZINC000332238750 415307842 /nfs/dbraw/zinc/30/78/42/415307842.db2.gz SWFFKZJATGWRJI-UHFFFAOYSA-N 1 2 308.357 0.505 50 0 DCAALO CCN(C(=O)C[N@@H+]1CCCC[C@@H]1C(=O)N1CCOCC1)C1CC1 ZINC000066892446 415367526 /nfs/dbraw/zinc/36/75/26/415367526.db2.gz QONLPVIPCAZOGU-OAHLLOKOSA-N 1 2 323.437 0.711 50 0 DCAALO CCN(C(=O)C[N@H+]1CCCC[C@@H]1C(=O)N1CCOCC1)C1CC1 ZINC000066892446 415367531 /nfs/dbraw/zinc/36/75/31/415367531.db2.gz QONLPVIPCAZOGU-OAHLLOKOSA-N 1 2 323.437 0.711 50 0 DCAALO CS(=O)(=O)C[C@@H]([NH2+]CC(=O)N1CCCC1)c1ccccc1 ZINC000097033673 415581040 /nfs/dbraw/zinc/58/10/40/415581040.db2.gz FHGGVCBOXLUXGR-CQSZACIVSA-N 1 2 310.419 0.984 50 0 DCAALO Cc1cc(=O)[nH]c(NCCNC(=O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)n1 ZINC000299767533 416066445 /nfs/dbraw/zinc/06/64/45/416066445.db2.gz LPQLNZWZMADUNS-TXEJJXNPSA-N 1 2 323.397 0.128 50 0 DCAALO Cc1cc(=O)[nH]c(NCCNC(=O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)n1 ZINC000299767533 416066450 /nfs/dbraw/zinc/06/64/50/416066450.db2.gz LPQLNZWZMADUNS-TXEJJXNPSA-N 1 2 323.397 0.128 50 0 DCAALO CC(C)NC(=O)C[NH+]1CCN(c2nccnc2N(C)C)CC1 ZINC000170596706 416028016 /nfs/dbraw/zinc/02/80/16/416028016.db2.gz YNSDVDMBNXCPSW-UHFFFAOYSA-N 1 2 306.414 0.189 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1Cc1cccc(-n2cccn2)c1 ZINC000195578124 416326807 /nfs/dbraw/zinc/32/68/07/416326807.db2.gz DDGYNJBPQVVMSH-HUUCEWRRSA-N 1 2 301.346 0.981 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)C[N@H+]1Cc1cccc(-n2cccn2)c1 ZINC000195578124 416326808 /nfs/dbraw/zinc/32/68/08/416326808.db2.gz DDGYNJBPQVVMSH-HUUCEWRRSA-N 1 2 301.346 0.981 50 0 DCAALO COc1cncc([C@@H](NC(=O)Cn2cc[nH+]c2)[C@H]2C[C@@H](O)C2)c1 ZINC000244708119 416330667 /nfs/dbraw/zinc/33/06/67/416330667.db2.gz KNSZFDOJURKXLH-GHJWDPDVSA-N 1 2 316.361 0.915 50 0 DCAALO CCOc1ccccc1OCC[N@@H+]1CCNC(=O)[C@H]1CCO ZINC000244678736 416330799 /nfs/dbraw/zinc/33/07/99/416330799.db2.gz IIZBXNCEDCHSES-CYBMUJFWSA-N 1 2 308.378 0.647 50 0 DCAALO CCOc1ccccc1OCC[N@H+]1CCNC(=O)[C@H]1CCO ZINC000244678736 416330800 /nfs/dbraw/zinc/33/08/00/416330800.db2.gz IIZBXNCEDCHSES-CYBMUJFWSA-N 1 2 308.378 0.647 50 0 DCAALO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCC1)c1[nH]nc2c1CCCC2 ZINC000244828669 416331166 /nfs/dbraw/zinc/33/11/66/416331166.db2.gz UAJVDMIUMUPUKF-KBPBESRZSA-N 1 2 304.394 0.882 50 0 DCAALO CCOCC(=O)N1CC(n2cc(COc3cc[nH+]cc3)nn2)C1 ZINC000575553296 417539897 /nfs/dbraw/zinc/53/98/97/417539897.db2.gz XLTJPGCWTCEGJO-UHFFFAOYSA-N 1 2 317.349 0.672 50 0 DCAALO CN1C(=O)CO[C@H](C(=O)N2CC[NH+](C)CC2)[C@H]1c1ccccc1 ZINC000072238000 290028495 /nfs/dbraw/zinc/02/84/95/290028495.db2.gz FBZJHPOYFFZLAQ-CVEARBPZSA-N 1 2 317.389 0.359 50 0 DCAALO C[NH+]1CCN(C(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)CC1 ZINC000049548899 290030025 /nfs/dbraw/zinc/03/00/25/290030025.db2.gz HEIPNGLPQUPQLQ-UHFFFAOYSA-N 1 2 317.389 0.918 50 0 DCAALO NC(=O)[C@H]1CCN(C(=O)NCc2ccccc2-n2cc[nH+]c2)C1 ZINC000056895498 331786259 /nfs/dbraw/zinc/78/62/59/331786259.db2.gz UQEDWCBPOCCNGW-ZDUSSCGKSA-N 1 2 313.361 0.889 50 0 DCAALO CC(C)[C@H](NS(=O)(=O)N1CC[NH+](C)CC1)c1cccnc1 ZINC000534591817 334294774 /nfs/dbraw/zinc/29/47/74/334294774.db2.gz KLDQGGXPPKVLRW-AWEZNQCLSA-N 1 2 312.439 0.861 50 0 DCAALO O=C(Cc1c[nH]c[nH+]1)N[C@@H]1COCC[C@H]1OCc1ccccn1 ZINC000222273235 563724596 /nfs/dbraw/zinc/72/45/96/563724596.db2.gz XHXWJJLIWUQUIO-HUUCEWRRSA-N 1 2 316.361 0.838 50 0 DCAALO O=C(Cc1c[nH+]c[nH]1)N[C@@H]1COCC[C@H]1OCc1ccccn1 ZINC000222273235 563724600 /nfs/dbraw/zinc/72/46/00/563724600.db2.gz XHXWJJLIWUQUIO-HUUCEWRRSA-N 1 2 316.361 0.838 50 0 DCAALO CCc1noc(C[NH+]2CCC(CNC(=O)[C@@H]3CCOC3)CC2)n1 ZINC000952970129 685598805 /nfs/dbraw/zinc/59/88/05/685598805.db2.gz LHHVHALPJZGPMK-CYBMUJFWSA-N 1 2 322.409 0.997 50 0 DCAALO CCN(CC[NH+]1CCOCC1)C(=O)Cn1nc2ccccc2n1 ZINC000952972277 685599898 /nfs/dbraw/zinc/59/98/98/685599898.db2.gz OVJPTKOOSFDTTR-UHFFFAOYSA-N 1 2 317.393 0.612 50 0 DCAALO COCCN1CCC[C@@]2(CC[N@H+](Cc3noc(C)n3)C2)C1=O ZINC000091738282 685105349 /nfs/dbraw/zinc/10/53/49/685105349.db2.gz TYMVQQAUSCFAHX-HNNXBMFYSA-N 1 2 308.382 0.839 50 0 DCAALO COCCN1CCC[C@@]2(CC[N@@H+](Cc3noc(C)n3)C2)C1=O ZINC000091738282 685105355 /nfs/dbraw/zinc/10/53/55/685105355.db2.gz TYMVQQAUSCFAHX-HNNXBMFYSA-N 1 2 308.382 0.839 50 0 DCAALO Cc1nnc(C[NH+]2CCC(CNC(=O)[C@H]3CCCO3)CC2)[nH]1 ZINC000952860120 768920060 /nfs/dbraw/zinc/92/00/60/768920060.db2.gz FJIXTITVDJPQKY-CYBMUJFWSA-N 1 2 307.398 0.620 50 0 DCAALO CCc1nn(C)c(NC(=O)C[C@H]2C(=O)NCC[N@H+]2CC)c1CC ZINC001506417700 1017263751 /nfs/dbraw/zinc/26/37/51/1017263751.db2.gz KSJVPQHRRUZFTK-ZDUSSCGKSA-N 1 2 321.425 0.694 50 0 DCAALO CCc1nn(C)c(NC(=O)C[C@H]2C(=O)NCC[N@@H+]2CC)c1CC ZINC001506417700 1017263764 /nfs/dbraw/zinc/26/37/64/1017263764.db2.gz KSJVPQHRRUZFTK-ZDUSSCGKSA-N 1 2 321.425 0.694 50 0 DCAALO CCS(=O)(=O)N1CCN(Cc2c[nH+]c3ccccn23)CC1 ZINC000090609438 185306750 /nfs/dbraw/zinc/30/67/50/185306750.db2.gz CKOJYHMJMAEPPI-UHFFFAOYSA-N 1 2 308.407 0.802 50 0 DCAALO CC(C)(CO)[NH+]1CCN(S(=O)(=O)CC2CCOCC2)CC1 ZINC000095461925 185371050 /nfs/dbraw/zinc/37/10/50/185371050.db2.gz KJEXJHAPQDTCAL-UHFFFAOYSA-N 1 2 320.455 0.131 50 0 DCAALO CN1C[C@]2(CC[N@H+](CC(=O)NCc3ccccn3)C2)OC1=O ZINC000072163421 191064325 /nfs/dbraw/zinc/06/43/25/191064325.db2.gz JKIBUXLYTBBQPP-HNNXBMFYSA-N 1 2 304.350 0.224 50 0 DCAALO CN1C[C@]2(CC[N@@H+](CC(=O)NCc3ccccn3)C2)OC1=O ZINC000072163421 191064328 /nfs/dbraw/zinc/06/43/28/191064328.db2.gz JKIBUXLYTBBQPP-HNNXBMFYSA-N 1 2 304.350 0.224 50 0 DCAALO O=C(CNc1cc(N2CCC[C@H]2CO)nc[nH+]1)N1CCCC1 ZINC000072276046 191097942 /nfs/dbraw/zinc/09/79/42/191097942.db2.gz OKBVPPWUHSSSQB-LBPRGKRZSA-N 1 2 305.382 0.472 50 0 DCAALO O=C(CNc1cc(N2CCC[C@H]2CO)[nH+]cn1)N1CCCC1 ZINC000072276046 191097943 /nfs/dbraw/zinc/09/79/43/191097943.db2.gz OKBVPPWUHSSSQB-LBPRGKRZSA-N 1 2 305.382 0.472 50 0 DCAALO NC(=O)NC(=O)C[N@@H+]1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 ZINC000253398713 186306511 /nfs/dbraw/zinc/30/65/11/186306511.db2.gz MPHFCZREDWUESX-SSDOTTSWSA-N 1 2 319.287 0.803 50 0 DCAALO NC(=O)NC(=O)C[N@H+]1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 ZINC000253398713 186306512 /nfs/dbraw/zinc/30/65/12/186306512.db2.gz MPHFCZREDWUESX-SSDOTTSWSA-N 1 2 319.287 0.803 50 0 DCAALO NS(=O)(=O)CCCC(=O)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000072431975 191164095 /nfs/dbraw/zinc/16/40/95/191164095.db2.gz RRJDYFPDHRHQQD-UHFFFAOYSA-N 1 2 300.384 0.184 50 0 DCAALO CC(C)=CCN1CCN(Cc2[nH]cc[nH+]2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072479943 191181711 /nfs/dbraw/zinc/18/17/11/191181711.db2.gz CCEJOPIHGCITTE-KGLIPLIRSA-N 1 2 324.450 0.659 50 0 DCAALO O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(Cc1[nH]cc[nH+]1)C2 ZINC000091304208 193036490 /nfs/dbraw/zinc/03/64/90/193036490.db2.gz ZNXYGOBUQDDUTL-CHWSQXEVSA-N 1 2 312.377 0.936 50 0 DCAALO CCc1nc(C[NH+]2CCC3(CCC(=O)N(CCO)C3)CC2)no1 ZINC000091656417 193086092 /nfs/dbraw/zinc/08/60/92/193086092.db2.gz SYLFZXNMRXJJQI-UHFFFAOYSA-N 1 2 322.409 0.829 50 0 DCAALO O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000252481477 304171224 /nfs/dbraw/zinc/17/12/24/304171224.db2.gz CMVXGCCFAWONOH-HZSPNIEDSA-N 1 2 320.393 0.786 50 0 DCAALO O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000252481477 304171227 /nfs/dbraw/zinc/17/12/27/304171227.db2.gz CMVXGCCFAWONOH-HZSPNIEDSA-N 1 2 320.393 0.786 50 0 DCAALO O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000252481477 304171230 /nfs/dbraw/zinc/17/12/30/304171230.db2.gz CMVXGCCFAWONOH-HZSPNIEDSA-N 1 2 320.393 0.786 50 0 DCAALO O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000252481477 304171232 /nfs/dbraw/zinc/17/12/32/304171232.db2.gz CMVXGCCFAWONOH-HZSPNIEDSA-N 1 2 320.393 0.786 50 0 DCAALO CCOC(=O)[C@H]([NH3+])CS[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000018143050 182094713 /nfs/dbraw/zinc/09/47/13/182094713.db2.gz PUEJXRMYHGJBIJ-NEPJUHHUSA-N 1 2 322.386 0.942 50 0 DCAALO CCOC(=O)c1[nH]c(C)c(C(=O)NCC[NH+]2CCOCC2)c1C ZINC000020356156 182210905 /nfs/dbraw/zinc/21/09/05/182210905.db2.gz KLDYAKQJFYRBBG-UHFFFAOYSA-N 1 2 323.393 0.870 50 0 DCAALO COc1ccccc1C1=NO[C@H](C(=O)N2CC[NH+](C)CC2)C1 ZINC000021778843 182288570 /nfs/dbraw/zinc/28/85/70/182288570.db2.gz NBSSCKBILKSZMN-HNNXBMFYSA-N 1 2 303.362 0.962 50 0 DCAALO Cc1cc(C[NH+]2CCN(c3ncnc4c3cnn4C)CC2)on1 ZINC000022078974 182308291 /nfs/dbraw/zinc/30/82/91/182308291.db2.gz AYFFGAIPGGMLAT-UHFFFAOYSA-N 1 2 313.365 0.982 50 0 DCAALO O=c1ccc(=O)n(CN2CC[NH+](Cc3ccccc3)CC2)[nH]1 ZINC000022874088 182338635 /nfs/dbraw/zinc/33/86/35/182338635.db2.gz YNFAPDZMRDLLNE-UHFFFAOYSA-N 1 2 300.362 0.724 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(C(=O)Nc2nncs2)CC1 ZINC000023581802 182364030 /nfs/dbraw/zinc/36/40/30/182364030.db2.gz ACJKNBLOOBAEGK-UHFFFAOYSA-N 1 2 307.383 0.621 50 0 DCAALO CN(C(=O)c1ccc(-n2cc[nH+]c2)nc1)[C@@H]1CCS(=O)(=O)C1 ZINC000024970920 182397009 /nfs/dbraw/zinc/39/70/09/182397009.db2.gz OQICLXVOMVYJRL-GFCCVEGCSA-N 1 2 320.374 0.526 50 0 DCAALO CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@@H]1C(=O)N1CCCC1 ZINC000058264977 184095718 /nfs/dbraw/zinc/09/57/18/184095718.db2.gz PMCQXQGCLAXVJM-GFCCVEGCSA-N 1 2 310.398 0.309 50 0 DCAALO CCNC(=O)NC(=O)C[N@H+]1CCCC[C@@H]1C(=O)N1CCCC1 ZINC000058264977 184095720 /nfs/dbraw/zinc/09/57/20/184095720.db2.gz PMCQXQGCLAXVJM-GFCCVEGCSA-N 1 2 310.398 0.309 50 0 DCAALO C[C@H]1CCCN(S(=O)(=O)NCCC[NH+]2CCOCC2)C1 ZINC000058723602 184127018 /nfs/dbraw/zinc/12/70/18/184127018.db2.gz VGBYAOPGOZLOGH-ZDUSSCGKSA-N 1 2 305.444 0.275 50 0 DCAALO COCC1(C(=O)N2CC[NH+](CCn3cncn3)CC2)CCC1 ZINC000065501783 184356209 /nfs/dbraw/zinc/35/62/09/184356209.db2.gz YRSCNDMVIZHMEV-UHFFFAOYSA-N 1 2 307.398 0.239 50 0 DCAALO Cc1nn(CCCNC(=O)[C@H](C)[NH+]2CCN(C)CC2)c(C)c1C ZINC000426486176 257249742 /nfs/dbraw/zinc/24/97/42/257249742.db2.gz ODICVHXGMJHYSE-INIZCTEOSA-N 1 2 321.469 0.951 50 0 DCAALO CC[C@H](C)NC(=O)C[NH+]1CCN(c2nccc(OC)n2)CC1 ZINC000029532159 134674450 /nfs/dbraw/zinc/67/44/50/134674450.db2.gz RIYOKEOTUPYICN-LBPRGKRZSA-N 1 2 307.398 0.522 50 0 DCAALO C[C@@H](C(=O)NCc1cccnc1N1CCOCC1)n1cc[nH+]c1 ZINC000045883361 134744795 /nfs/dbraw/zinc/74/47/95/134744795.db2.gz DXQDIDYFWGBWFN-ZDUSSCGKSA-N 1 2 315.377 0.992 50 0 DCAALO Cn1c(N)c(C(=O)C[N@H+](C)Cc2ccsc2)c(=O)n(C)c1=O ZINC000014249300 395689418 /nfs/dbraw/zinc/68/94/18/395689418.db2.gz IROJCQPPWULLPT-UHFFFAOYSA-N 1 2 322.390 0.042 50 0 DCAALO Cn1c(N)c(C(=O)C[N@@H+](C)Cc2ccsc2)c(=O)n(C)c1=O ZINC000014249300 395689419 /nfs/dbraw/zinc/68/94/19/395689419.db2.gz IROJCQPPWULLPT-UHFFFAOYSA-N 1 2 322.390 0.042 50 0 DCAALO CN(C)C(=O)N1CCN(C(=O)c2ccn3cc[nH+]c3c2)CC1 ZINC000089312032 395710069 /nfs/dbraw/zinc/71/00/69/395710069.db2.gz CCZFSPBSMAMLLC-UHFFFAOYSA-N 1 2 301.350 0.774 50 0 DCAALO CN(CC1CC1)C(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000089340199 395710189 /nfs/dbraw/zinc/71/01/89/395710189.db2.gz HUENGYHBTHDJPM-HNNXBMFYSA-N 1 2 323.437 0.568 50 0 DCAALO CN(CC1CC1)C(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000089340199 395710191 /nfs/dbraw/zinc/71/01/91/395710191.db2.gz HUENGYHBTHDJPM-HNNXBMFYSA-N 1 2 323.437 0.568 50 0 DCAALO CCOC(=O)N1CC[NH+](CCn2nc3ccccn3c2=O)CC1 ZINC000032777973 395713347 /nfs/dbraw/zinc/71/33/47/395713347.db2.gz GOMHQAJUSLWXKY-UHFFFAOYSA-N 1 2 319.365 0.270 50 0 DCAALO COc1ncccc1C(=O)N1CCC[N@H+](CC(=O)N(C)C)CC1 ZINC000036393526 395723302 /nfs/dbraw/zinc/72/33/02/395723302.db2.gz WELKYTQLWZMVTI-UHFFFAOYSA-N 1 2 320.393 0.326 50 0 DCAALO COc1ncccc1C(=O)N1CCC[N@@H+](CC(=O)N(C)C)CC1 ZINC000036393526 395723305 /nfs/dbraw/zinc/72/33/05/395723305.db2.gz WELKYTQLWZMVTI-UHFFFAOYSA-N 1 2 320.393 0.326 50 0 DCAALO CCCc1noc(C[N@@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000084759053 395698825 /nfs/dbraw/zinc/69/88/25/395698825.db2.gz FNRBQEFHKRKTOD-OAHLLOKOSA-N 1 2 321.381 0.927 50 0 DCAALO CCCc1noc(C[N@H+]2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000084759053 395698827 /nfs/dbraw/zinc/69/88/27/395698827.db2.gz FNRBQEFHKRKTOD-OAHLLOKOSA-N 1 2 321.381 0.927 50 0 DCAALO C[C@@H]1Oc2ccccc2N(CC(=O)NCCn2cc[nH+]c2)C1=O ZINC000040479894 395733797 /nfs/dbraw/zinc/73/37/97/395733797.db2.gz SXPIPOUXELRPQQ-LBPRGKRZSA-N 1 2 314.345 0.813 50 0 DCAALO CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cnccn2)C[N@@H+]1C ZINC000096153837 395746726 /nfs/dbraw/zinc/74/67/26/395746726.db2.gz XLHIAESTLGUENE-AAEUAGOBSA-N 1 2 305.382 0.148 50 0 DCAALO CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cnccn2)C[N@H+]1C ZINC000096153837 395746727 /nfs/dbraw/zinc/74/67/27/395746727.db2.gz XLHIAESTLGUENE-AAEUAGOBSA-N 1 2 305.382 0.148 50 0 DCAALO C[C@H](Nc1[nH+]cnc2c1cnn2CCO)C(=O)N1CCCCC1 ZINC000097200345 395755619 /nfs/dbraw/zinc/75/56/19/395755619.db2.gz PVBXQKDZXDJVOU-NSHDSACASA-N 1 2 318.381 0.632 50 0 DCAALO NS(=O)(=O)c1ccc(OCCN2CCn3cc[nH+]c3C2)cc1 ZINC000097201346 395756127 /nfs/dbraw/zinc/75/61/27/395756127.db2.gz PDNRUZQFUXWHPG-UHFFFAOYSA-N 1 2 322.390 0.425 50 0 DCAALO COCCN1CCN(Cc2c[nH+]c3cc(C)ccn23)CC1=O ZINC000097235577 395756436 /nfs/dbraw/zinc/75/64/36/395756436.db2.gz QGJQCEDLFOCWCV-UHFFFAOYSA-N 1 2 302.378 0.933 50 0 DCAALO CN(CC(=O)N1CCCC1)c1cc(N2CCC[C@H]2CO)nc[nH+]1 ZINC000106905830 395784523 /nfs/dbraw/zinc/78/45/23/395784523.db2.gz LLCJQQQIKAXGEL-ZDUSSCGKSA-N 1 2 319.409 0.496 50 0 DCAALO CN(CC(=O)N1CCCC1)c1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000106905830 395784527 /nfs/dbraw/zinc/78/45/27/395784527.db2.gz LLCJQQQIKAXGEL-ZDUSSCGKSA-N 1 2 319.409 0.496 50 0 DCAALO O=C(C1CC1)N1CCN(Cc2[nH+]ccn2C2CC2)C[C@@H](O)C1 ZINC000097759274 395760431 /nfs/dbraw/zinc/76/04/31/395760431.db2.gz WMNQQABWXNLYRB-CQSZACIVSA-N 1 2 304.394 0.633 50 0 DCAALO C[C@@H]1C[N@H+](Cc2cc(=O)n3nc[nH]c3n2)CC[C@@]1(O)C1CCC1 ZINC000102412246 395770136 /nfs/dbraw/zinc/77/01/36/395770136.db2.gz GBSKOZUSZHWXHH-BZNIZROVSA-N 1 2 317.393 0.791 50 0 DCAALO C[C@@H]1C[N@@H+](Cc2cc(=O)n3nc[nH]c3n2)CC[C@@]1(O)C1CCC1 ZINC000102412246 395770139 /nfs/dbraw/zinc/77/01/39/395770139.db2.gz GBSKOZUSZHWXHH-BZNIZROVSA-N 1 2 317.393 0.791 50 0 DCAALO CCOC(=O)C[N@H+]1C[C@H]2[C@H](C(=O)N(C)Cc3ccoc3)[C@H]2C1 ZINC000102590976 395770932 /nfs/dbraw/zinc/77/09/32/395770932.db2.gz GAFHENHFNLJEKE-NHAGDIPZSA-N 1 2 306.362 0.979 50 0 DCAALO CCOC(=O)C[N@@H+]1C[C@H]2[C@H](C(=O)N(C)Cc3ccoc3)[C@H]2C1 ZINC000102590976 395770933 /nfs/dbraw/zinc/77/09/33/395770933.db2.gz GAFHENHFNLJEKE-NHAGDIPZSA-N 1 2 306.362 0.979 50 0 DCAALO CC(C)[NH+]1CCN(C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1 ZINC000048286972 395812462 /nfs/dbraw/zinc/81/24/62/395812462.db2.gz UQXBREUOCLSWNU-GFCCVEGCSA-N 1 2 303.428 0.157 50 0 DCAALO C[N@@H+]1CCCN(CC(=O)NCc2cc(C(C)(C)C)[nH]n2)CC1 ZINC000220312768 395847784 /nfs/dbraw/zinc/84/77/84/395847784.db2.gz GMKXQALTHKGLBC-UHFFFAOYSA-N 1 2 307.442 0.961 50 0 DCAALO C[N@H+]1CCCN(CC(=O)NCc2cc(C(C)(C)C)[nH]n2)CC1 ZINC000220312768 395847785 /nfs/dbraw/zinc/84/77/85/395847785.db2.gz GMKXQALTHKGLBC-UHFFFAOYSA-N 1 2 307.442 0.961 50 0 DCAALO COc1ccc([C@H](NC(=O)C[N@H+](C)CC(N)=O)C2CC2)cc1 ZINC000047496089 395794519 /nfs/dbraw/zinc/79/45/19/395794519.db2.gz OWNWMFAVQJPADK-MRXNPFEDSA-N 1 2 305.378 0.680 50 0 DCAALO COc1ccc([C@H](NC(=O)C[N@@H+](C)CC(N)=O)C2CC2)cc1 ZINC000047496089 395794522 /nfs/dbraw/zinc/79/45/22/395794522.db2.gz OWNWMFAVQJPADK-MRXNPFEDSA-N 1 2 305.378 0.680 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)NCc1ccc2c(c1)OCO2 ZINC000047575844 395795875 /nfs/dbraw/zinc/79/58/75/395795875.db2.gz BTODALMHKUWESX-LBPRGKRZSA-N 1 2 321.377 0.935 50 0 DCAALO C[C@H]1C[N@H+](CCOCC(F)F)[C@@H](C)CN1S(C)(=O)=O ZINC000225549687 395861579 /nfs/dbraw/zinc/86/15/79/395861579.db2.gz UGSFSHPVKNYFKE-UWVGGRQHSA-N 1 2 300.371 0.622 50 0 DCAALO C[C@H]1C[N@@H+](CCOCC(F)F)[C@@H](C)CN1S(C)(=O)=O ZINC000225549687 395861581 /nfs/dbraw/zinc/86/15/81/395861581.db2.gz UGSFSHPVKNYFKE-UWVGGRQHSA-N 1 2 300.371 0.622 50 0 DCAALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2O)CC1 ZINC000058143796 395951485 /nfs/dbraw/zinc/95/14/85/395951485.db2.gz UAXILTNMCOHQQY-LLVKDONJSA-N 1 2 306.366 0.358 50 0 DCAALO Cn1cc[nH+]c1CCNC(=O)c1ccc2c(c1)OCC(=O)N2 ZINC000063487649 395977538 /nfs/dbraw/zinc/97/75/38/395977538.db2.gz OKLHFPPSPPSFMW-UHFFFAOYSA-N 1 2 300.318 0.724 50 0 DCAALO COCC(=O)N[C@@H]1C[N@H+](Cc2ccc(F)cc2F)C[C@H]1CO ZINC000253412697 396027098 /nfs/dbraw/zinc/02/70/98/396027098.db2.gz RTCYZMFPYLRMLV-SMDDNHRTSA-N 1 2 314.332 0.520 50 0 DCAALO COCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(F)cc2F)C[C@H]1CO ZINC000253412697 396027102 /nfs/dbraw/zinc/02/71/02/396027102.db2.gz RTCYZMFPYLRMLV-SMDDNHRTSA-N 1 2 314.332 0.520 50 0 DCAALO CCCn1[nH]ccc1=NC(=O)CN1CCn2c(C)c(C)[nH+]c2C1 ZINC000254751026 396032139 /nfs/dbraw/zinc/03/21/39/396032139.db2.gz XVLORWQIFJYBQC-UHFFFAOYSA-N 1 2 316.409 0.983 50 0 DCAALO CN(CC(=O)N1CCC[C@@H](n2cc[nH+]c2)C1)c1cnccn1 ZINC000069738364 396088888 /nfs/dbraw/zinc/08/88/88/396088888.db2.gz GZIVYWNDWGPNGR-CYBMUJFWSA-N 1 2 300.366 0.973 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[C@H]1CNc1nc[nH+]c(N)c1Cl ZINC000277893260 396093063 /nfs/dbraw/zinc/09/30/63/396093063.db2.gz TUVWVWXHSHMOOJ-YUMQZZPRSA-N 1 2 319.818 0.842 50 0 DCAALO CS(=O)(=O)N[C@H]1CCC[C@H]1CNc1[nH+]cnc(N)c1Cl ZINC000277893260 396093067 /nfs/dbraw/zinc/09/30/67/396093067.db2.gz TUVWVWXHSHMOOJ-YUMQZZPRSA-N 1 2 319.818 0.842 50 0 DCAALO C[C@H](O)C[NH+]1CCN(C(=O)c2cc3c(s2)CCOC3)CC1 ZINC000070038767 396098852 /nfs/dbraw/zinc/09/88/52/396098852.db2.gz NJGFXCBUXJBPEN-NSHDSACASA-N 1 2 310.419 0.959 50 0 DCAALO Cc1nc(CN2CCC[C@H]([N@H+](C)CCS(C)(=O)=O)C2)no1 ZINC000071876924 396121726 /nfs/dbraw/zinc/12/17/26/396121726.db2.gz TXNCQHBLMNOAKC-LBPRGKRZSA-N 1 2 316.427 0.319 50 0 DCAALO Cc1nc(CN2CCC[C@H]([N@@H+](C)CCS(C)(=O)=O)C2)no1 ZINC000071876924 396121729 /nfs/dbraw/zinc/12/17/29/396121729.db2.gz TXNCQHBLMNOAKC-LBPRGKRZSA-N 1 2 316.427 0.319 50 0 DCAALO CNC(=O)NC(=O)C[N@H+](C)[C@H]1CCN(c2ccccc2F)C1=O ZINC000071900640 396124621 /nfs/dbraw/zinc/12/46/21/396124621.db2.gz BLYSEMLJCJFNRC-LBPRGKRZSA-N 1 2 322.340 0.318 50 0 DCAALO CNC(=O)NC(=O)C[N@@H+](C)[C@H]1CCN(c2ccccc2F)C1=O ZINC000071900640 396124623 /nfs/dbraw/zinc/12/46/23/396124623.db2.gz BLYSEMLJCJFNRC-LBPRGKRZSA-N 1 2 322.340 0.318 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)Cn1nc(C)ccc1=O)C2 ZINC000072271745 396129111 /nfs/dbraw/zinc/12/91/11/396129111.db2.gz NMJKRAIJMZOBSO-LBPRGKRZSA-N 1 2 301.350 0.188 50 0 DCAALO CCn1nc2c(cc1=O)C[N@@H+](Cc1nnc(C3CC3)n1C)CC2 ZINC000072302223 396130607 /nfs/dbraw/zinc/13/06/07/396130607.db2.gz WMAZJZALBHXPFO-UHFFFAOYSA-N 1 2 314.393 0.827 50 0 DCAALO CCn1nc2c(cc1=O)C[N@H+](Cc1nnc(C3CC3)n1C)CC2 ZINC000072302223 396130609 /nfs/dbraw/zinc/13/06/09/396130609.db2.gz WMAZJZALBHXPFO-UHFFFAOYSA-N 1 2 314.393 0.827 50 0 DCAALO COc1ccc(C(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)nn1 ZINC000076053627 396195157 /nfs/dbraw/zinc/19/51/57/396195157.db2.gz JPUUUNVJHZYOKN-YPMHNXCESA-N 1 2 306.366 0.278 50 0 DCAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2COCCO2)CC1 ZINC000076227303 396199040 /nfs/dbraw/zinc/19/90/40/396199040.db2.gz GQDOLKWENVNHGE-INIZCTEOSA-N 1 2 320.389 0.755 50 0 DCAALO O=C(CCc1nc2cccnc2[nH]1)NCC[NH+]1CCOCC1 ZINC000079486455 396265968 /nfs/dbraw/zinc/26/59/68/396265968.db2.gz ZXRBSYNLQFWOQT-UHFFFAOYSA-N 1 2 303.366 0.339 50 0 DCAALO NS(=O)(=O)CCCC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000077488908 396223812 /nfs/dbraw/zinc/22/38/12/396223812.db2.gz RSIXARRKRQYZSZ-JTQLQIEISA-N 1 2 300.384 0.184 50 0 DCAALO CNS(=O)(=O)CCC[N@H+](C)Cc1nc2ccccc2n1C ZINC000083243233 396314330 /nfs/dbraw/zinc/31/43/30/396314330.db2.gz CHJMMXLOLUWEHX-UHFFFAOYSA-N 1 2 310.423 0.944 50 0 DCAALO CNS(=O)(=O)CCC[N@@H+](C)Cc1nc2ccccc2n1C ZINC000083243233 396314331 /nfs/dbraw/zinc/31/43/31/396314331.db2.gz CHJMMXLOLUWEHX-UHFFFAOYSA-N 1 2 310.423 0.944 50 0 DCAALO CCn1cc[nH+]c1CNC(=O)c1ccc(S(=O)(=O)NC)nc1 ZINC000581006257 396518049 /nfs/dbraw/zinc/51/80/49/396518049.db2.gz YGIDXIKWVAUZDN-UHFFFAOYSA-N 1 2 323.378 0.136 50 0 DCAALO CN(Cc1noc(C2CC2)n1)[C@@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 ZINC000299754257 396714039 /nfs/dbraw/zinc/71/40/39/396714039.db2.gz RWRYHVFMNGPZLZ-NEPJUHHUSA-N 1 2 306.366 0.769 50 0 DCAALO CN(Cc1noc(C2CC2)n1)[C@@H]1CC[N@H+]([C@H]2CCOC2=O)C1 ZINC000299754257 396714044 /nfs/dbraw/zinc/71/40/44/396714044.db2.gz RWRYHVFMNGPZLZ-NEPJUHHUSA-N 1 2 306.366 0.769 50 0 DCAALO C[C@@H]1C[NH+](CCNC(=O)NCCNc2cnccn2)C[C@@H](C)O1 ZINC000045524014 415245340 /nfs/dbraw/zinc/24/53/40/415245340.db2.gz WSPSCVGJIDLRQS-CHWSQXEVSA-N 1 2 322.413 0.297 50 0 DCAALO Cc1cc(C(=O)NC[C@H]([C@@H]2CCOC2)[NH+]2CCOCC2)no1 ZINC000044916318 415230507 /nfs/dbraw/zinc/23/05/07/415230507.db2.gz HGQQYMZWOJBROP-TZMCWYRMSA-N 1 2 309.366 0.450 50 0 DCAALO Cc1cc(C(=O)NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)on1 ZINC000044911402 415231571 /nfs/dbraw/zinc/23/15/71/415231571.db2.gz PDLQHENTSJPSID-QWHCGFSZSA-N 1 2 309.366 0.450 50 0 DCAALO O=c1cc(C[NH+]2CCN(c3cnccn3)CC2)nc2ccccn12 ZINC000048345268 415292212 /nfs/dbraw/zinc/29/22/12/415292212.db2.gz QSULCTCERJPTFA-UHFFFAOYSA-N 1 2 322.372 0.807 50 0 DCAALO C[N@@H+]1CCNC(=O)C12CCN(C(=O)CCc1cccnc1)CC2 ZINC000067895369 415391171 /nfs/dbraw/zinc/39/11/71/415391171.db2.gz OMDGKZQCLUWAEN-UHFFFAOYSA-N 1 2 316.405 0.437 50 0 DCAALO C[N@H+]1CCNC(=O)C12CCN(C(=O)CCc1cccnc1)CC2 ZINC000067895369 415391179 /nfs/dbraw/zinc/39/11/79/415391179.db2.gz OMDGKZQCLUWAEN-UHFFFAOYSA-N 1 2 316.405 0.437 50 0 DCAALO Cc1ccc(CN2CCO[C@H](C[N@@H+](C)CC(N)=O)C2)c(C)c1 ZINC000275472095 415374370 /nfs/dbraw/zinc/37/43/70/415374370.db2.gz AOPXMBIGPDTJNA-MRXNPFEDSA-N 1 2 305.422 0.921 50 0 DCAALO Cc1ccc(CN2CCO[C@H](C[N@H+](C)CC(N)=O)C2)c(C)c1 ZINC000275472095 415374377 /nfs/dbraw/zinc/37/43/77/415374377.db2.gz AOPXMBIGPDTJNA-MRXNPFEDSA-N 1 2 305.422 0.921 50 0 DCAALO O=S(=O)(c1ccccc1)N1CCN(CCn2cc[nH+]c2)CC1 ZINC000075158037 415438205 /nfs/dbraw/zinc/43/82/05/415438205.db2.gz AJJZOGXHEJGSAF-UHFFFAOYSA-N 1 2 320.418 0.890 50 0 DCAALO C[C@H]1C[N@H+](CC(=O)NC2CCOCC2)CCN1c1nccs1 ZINC000095351875 415548114 /nfs/dbraw/zinc/54/81/14/415548114.db2.gz LGWVWUSGEMWVMD-LBPRGKRZSA-N 1 2 324.450 0.949 50 0 DCAALO C[C@H]1C[N@@H+](CC(=O)NC2CCOCC2)CCN1c1nccs1 ZINC000095351875 415548121 /nfs/dbraw/zinc/54/81/21/415548121.db2.gz LGWVWUSGEMWVMD-LBPRGKRZSA-N 1 2 324.450 0.949 50 0 DCAALO C[NH+](C)[C@@H](C(=O)NCCc1n[nH]c(=O)[nH]1)c1ccccc1F ZINC000095358632 415552018 /nfs/dbraw/zinc/55/20/18/415552018.db2.gz SNADJFGPUCZRTL-GFCCVEGCSA-N 1 2 307.329 0.199 50 0 DCAALO Cc1cc2nc(C[N@H+]3CC[C@]4(CN(C)C(=O)O4)C3)cc(=O)n2[nH]1 ZINC000101797587 415595588 /nfs/dbraw/zinc/59/55/88/415595588.db2.gz HBRRFPPOWQAODZ-HNNXBMFYSA-N 1 2 317.349 0.358 50 0 DCAALO Cc1cc2nc(C[N@@H+]3CC[C@]4(CN(C)C(=O)O4)C3)cc(=O)n2[nH]1 ZINC000101797587 415595594 /nfs/dbraw/zinc/59/55/94/415595594.db2.gz HBRRFPPOWQAODZ-HNNXBMFYSA-N 1 2 317.349 0.358 50 0 DCAALO Cc1[nH]c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c[nH+]1 ZINC000336924149 415864466 /nfs/dbraw/zinc/86/44/66/415864466.db2.gz TWSLAELVHVCFEW-UHFFFAOYSA-N 1 2 308.363 0.338 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)C[NH2+]1 ZINC000299755457 416064566 /nfs/dbraw/zinc/06/45/66/416064566.db2.gz CLPJJHCLEQBULC-SKDRFNHKSA-N 1 2 308.334 0.337 50 0 DCAALO COc1ccc2[nH]c(CCNC(=O)[C@@H]3COCCO3)[nH+]c2c1 ZINC000299776775 416068130 /nfs/dbraw/zinc/06/81/30/416068130.db2.gz HFCTUEJYJQFDOF-ZDUSSCGKSA-N 1 2 305.334 0.646 50 0 DCAALO C[C@H]1CN(c2nc3c(cnn3C)c(N)[nH+]2)C[C@@]2(CCCOC2)O1 ZINC000253430128 416334782 /nfs/dbraw/zinc/33/47/82/416334782.db2.gz JNYUBIJOMMUVTB-ZUZCIYMTSA-N 1 2 318.381 0.720 50 0 DCAALO O=C(NCc1cn2c([nH+]1)CCCC2)N[C@@H]1CCc2ncnn2C1 ZINC000264913291 416339783 /nfs/dbraw/zinc/33/97/83/416339783.db2.gz QHSSJTQBYDXMIA-LLVKDONJSA-N 1 2 315.381 0.625 50 0 DCAALO C[NH+]1CCN(NS(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000243529733 416330562 /nfs/dbraw/zinc/33/05/62/416330562.db2.gz OCQSAUJOTKGDSU-UHFFFAOYSA-N 1 2 303.815 0.922 50 0 DCAALO CSC1=[NH+]N[C@H]2[C@H](N1)[C@@H](C(C)=O)C(=O)N2c1ccccc1 ZINC000103198888 278126400 /nfs/dbraw/zinc/12/64/00/278126400.db2.gz DQZQSFIODUGNKW-IJLUTSLNSA-N 1 2 304.375 0.760 50 0 DCAALO CCS(=O)(=O)N1CCc2c([nH+]c(N(C)C)nc2N(C)C)C1 ZINC000072148516 280016257 /nfs/dbraw/zinc/01/62/57/280016257.db2.gz SPLMXZACKKFVRJ-UHFFFAOYSA-N 1 2 313.427 0.316 50 0 DCAALO COc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)C ZINC000072158892 295361948 /nfs/dbraw/zinc/36/19/48/295361948.db2.gz JCQUIVWGZURWBT-ZDUSSCGKSA-N 1 2 305.378 0.474 50 0 DCAALO COc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)C ZINC000072158892 295361950 /nfs/dbraw/zinc/36/19/50/295361950.db2.gz JCQUIVWGZURWBT-ZDUSSCGKSA-N 1 2 305.378 0.474 50 0 DCAALO Cc1cnn(CCNC(=O)CC[C@H](C)N2CC[NH+](C)CC2)c1 ZINC000534590926 334294281 /nfs/dbraw/zinc/29/42/81/334294281.db2.gz PQFVJCYCOIZCQF-HNNXBMFYSA-N 1 2 307.442 0.724 50 0 DCAALO Cc1nn(C)c(Cl)c1S(=O)(=O)NCCc1[nH]cc[nH+]1 ZINC000534651740 334312231 /nfs/dbraw/zinc/31/22/31/334312231.db2.gz ZWRSFZRGBZPKEP-UHFFFAOYSA-N 1 2 303.775 0.626 50 0 DCAALO CN1CC[C@H](NC(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000130027778 523984602 /nfs/dbraw/zinc/98/46/02/523984602.db2.gz SADRBYKPFUTPNT-LBPRGKRZSA-N 1 2 303.366 0.144 50 0 DCAALO Cc1c[nH]c(C(=O)N2CCCO[C@H](C[NH+]3CCOCC3)C2)n1 ZINC000215824159 545937940 /nfs/dbraw/zinc/93/79/40/545937940.db2.gz ZKHOJJDPDSBBMR-CYBMUJFWSA-N 1 2 308.382 0.281 50 0 DCAALO CC[N@@H+]1CCOC[C@H]1C(=O)N1CCN(c2nccnc2C)CC1 ZINC000333131562 546072831 /nfs/dbraw/zinc/07/28/31/546072831.db2.gz WWFQSIIVOJCWID-AWEZNQCLSA-N 1 2 319.409 0.154 50 0 DCAALO CC[N@H+]1CCOC[C@H]1C(=O)N1CCN(c2nccnc2C)CC1 ZINC000333131562 546072833 /nfs/dbraw/zinc/07/28/33/546072833.db2.gz WWFQSIIVOJCWID-AWEZNQCLSA-N 1 2 319.409 0.154 50 0 DCAALO Cc1nc2c(c(=O)[nH]1)CN(C(=O)NC[C@H](C)[NH+]1CCOCC1)C2 ZINC000670448968 547094692 /nfs/dbraw/zinc/09/46/92/547094692.db2.gz NYLPTFHWPQQJFN-JTQLQIEISA-N 1 2 321.381 0.237 50 0 DCAALO C[C@@H](CN(C)c1cncc(C(=O)N(C)C)n1)[NH+]1CCOCC1 ZINC000670472051 547101217 /nfs/dbraw/zinc/10/12/17/547101217.db2.gz XFGTXAGNIGXEHE-LBPRGKRZSA-N 1 2 307.398 0.335 50 0 DCAALO COCCn1cnnc1[C@H](C)[NH2+]Cc1cnc(N(C)C)nc1 ZINC000952973617 665835552 /nfs/dbraw/zinc/83/55/52/665835552.db2.gz DDEGDUFRGOTQAO-NSHDSACASA-N 1 2 305.386 0.631 50 0 DCAALO Cc1n[nH]cc1C(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1 ZINC000171566398 664610351 /nfs/dbraw/zinc/61/03/51/664610351.db2.gz YAJFJOUBFDFXND-UHFFFAOYSA-N 1 2 302.382 0.800 50 0 DCAALO Cc1n[nH]cc1C(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000171566398 664610352 /nfs/dbraw/zinc/61/03/52/664610352.db2.gz YAJFJOUBFDFXND-UHFFFAOYSA-N 1 2 302.382 0.800 50 0 DCAALO O[C@H](COc1cccc(CN2CCCO2)c1)C[NH+]1CCOCC1 ZINC000020998287 685052572 /nfs/dbraw/zinc/05/25/72/685052572.db2.gz YNMBOKLANURCKO-INIZCTEOSA-N 1 2 322.405 0.896 50 0 DCAALO CNC(=O)c1ccc(C(=O)N[C@H](C)[C@H](C)[NH+]2CCOCC2)cn1 ZINC000264244650 290626275 /nfs/dbraw/zinc/62/62/75/290626275.db2.gz KDUKZJYLHLBEHL-NEPJUHHUSA-N 1 2 320.393 0.280 50 0 DCAALO O=C(CNCC(F)(F)F)N1CCC[C@H]1C[NH+]1CCOCC1 ZINC000078933379 185131568 /nfs/dbraw/zinc/13/15/68/185131568.db2.gz FTEFHGFPQRDFNZ-NSHDSACASA-N 1 2 309.332 0.462 50 0 DCAALO C[NH+](C)[C@@H](CNC(=O)[C@H]1CCC(=O)N1)c1c(F)cccc1F ZINC000079363157 185167114 /nfs/dbraw/zinc/16/71/14/185167114.db2.gz OTBPEGPDEOGYOF-NEPJUHHUSA-N 1 2 311.332 0.962 50 0 DCAALO Cc1c[nH]c(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)[nH+]1 ZINC000082097075 192355435 /nfs/dbraw/zinc/35/54/35/192355435.db2.gz FKYKYJWJJRQUHG-UHFFFAOYSA-N 1 2 317.397 0.702 50 0 DCAALO COCC(=O)NCc1cc2n(n1)CCC[N@H+](Cc1ncc[nH]1)C2 ZINC000082107131 192357072 /nfs/dbraw/zinc/35/70/72/192357072.db2.gz IIDGPEWHJNQODF-UHFFFAOYSA-N 1 2 318.381 0.275 50 0 DCAALO COCC(=O)NCc1cc2n(n1)CCC[N@@H+](Cc1ncc[nH]1)C2 ZINC000082107131 192357074 /nfs/dbraw/zinc/35/70/74/192357074.db2.gz IIDGPEWHJNQODF-UHFFFAOYSA-N 1 2 318.381 0.275 50 0 DCAALO CCCCNC(=O)[C@@H](C)[NH+]1CCN(c2ccc(=O)[nH]n2)CC1 ZINC000095395089 185352472 /nfs/dbraw/zinc/35/24/72/185352472.db2.gz MLIXPWRFERGRLZ-GFCCVEGCSA-N 1 2 307.398 0.609 50 0 DCAALO Cc1cc(=O)[nH]c(S[C@H](C)C(=O)N2CCn3c[nH+]cc3C2)n1 ZINC000072144279 191051122 /nfs/dbraw/zinc/05/11/22/191051122.db2.gz MDPAGWMKXYMEBP-SNVBAGLBSA-N 1 2 319.390 0.798 50 0 DCAALO COCCN1C[C@H](C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)CC1=O ZINC000072418328 191156428 /nfs/dbraw/zinc/15/64/28/191156428.db2.gz CGJURKDDIPSBBX-CYBMUJFWSA-N 1 2 320.393 0.611 50 0 DCAALO C[C@H](C(=O)N1CCN(Cc2[nH+]ccn2C)CC1)n1cccn1 ZINC000331845537 234190577 /nfs/dbraw/zinc/19/05/77/234190577.db2.gz NBENFLMCULBBAT-CYBMUJFWSA-N 1 2 302.382 0.522 50 0 DCAALO COCCn1ccc(C(=O)N[C@@H]2CCN(c3cccc[nH+]3)C2)n1 ZINC000188069836 200189956 /nfs/dbraw/zinc/18/99/56/200189956.db2.gz ZJWVAKURCPXHQB-CYBMUJFWSA-N 1 2 315.377 0.933 50 0 DCAALO Cn1nccc1CNC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000097163448 193683051 /nfs/dbraw/zinc/68/30/51/193683051.db2.gz OXJLVTUHDVCXKK-UHFFFAOYSA-N 1 2 314.393 0.843 50 0 DCAALO Cc1nn(C)c(C(=O)N[C@H](C)C[NH+]2CCOCC2)c1Cl ZINC000020028531 182181341 /nfs/dbraw/zinc/18/13/41/182181341.db2.gz DLMDXCCEFUSVLA-SECBINFHSA-N 1 2 300.790 0.832 50 0 DCAALO NC(=O)C1CCN(C(=O)C[N@@H+]2CCc3sccc3C2)CC1 ZINC000022549780 182326083 /nfs/dbraw/zinc/32/60/83/182326083.db2.gz LAOZCGUMWNTRDI-UHFFFAOYSA-N 1 2 307.419 0.830 50 0 DCAALO NC(=O)C1CCN(C(=O)C[N@H+]2CCc3sccc3C2)CC1 ZINC000022549780 182326084 /nfs/dbraw/zinc/32/60/84/182326084.db2.gz LAOZCGUMWNTRDI-UHFFFAOYSA-N 1 2 307.419 0.830 50 0 DCAALO O=c1n2ccccc2nn1CN1CC[NH+](Cc2ccccn2)CC1 ZINC000022924013 182340607 /nfs/dbraw/zinc/34/06/07/182340607.db2.gz RZYZCVBHZJIZDC-UHFFFAOYSA-N 1 2 324.388 0.666 50 0 DCAALO Cc1ccc(NC(=O)CN2CC[NH+]([C@@H](C)C(N)=O)CC2)cc1 ZINC000023249011 182354390 /nfs/dbraw/zinc/35/43/90/182354390.db2.gz ALACSWXQSMHLEM-ZDUSSCGKSA-N 1 2 304.394 0.425 50 0 DCAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@H+](C)Cc2ccccc2)C1=O ZINC000023694764 182367087 /nfs/dbraw/zinc/36/70/87/182367087.db2.gz GFQWZOIUZASQBI-INIZCTEOSA-N 1 2 318.377 0.870 50 0 DCAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@@H+](C)Cc2ccccc2)C1=O ZINC000023694764 182367090 /nfs/dbraw/zinc/36/70/90/182367090.db2.gz GFQWZOIUZASQBI-INIZCTEOSA-N 1 2 318.377 0.870 50 0 DCAALO CC(C)(CNC(=O)C(=O)Nc1cccc(O)c1)[NH+]1CCOCC1 ZINC000040288026 183052122 /nfs/dbraw/zinc/05/21/22/183052122.db2.gz QTIULMZJHHSWMV-UHFFFAOYSA-N 1 2 321.377 0.558 50 0 DCAALO CC(C)(CNC(=O)c1ccc2n[nH]nc2c1)[NH+]1CCOCC1 ZINC000041903701 183224280 /nfs/dbraw/zinc/22/42/80/183224280.db2.gz JHZKYKPVUIUJAR-UHFFFAOYSA-N 1 2 303.366 0.799 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cnc2c(F)cccc2c1O ZINC000524734757 257213503 /nfs/dbraw/zinc/21/35/03/257213503.db2.gz KGVFDGQLEUSHLJ-UHFFFAOYSA-N 1 2 319.336 0.729 50 0 DCAALO Cc1ccc2c(c1)O[C@H](C)CN2C(=O)CN1CC[NH2+]CC1=O ZINC000237578157 257238773 /nfs/dbraw/zinc/23/87/73/257238773.db2.gz FEOAEDKIFIFKAB-GFCCVEGCSA-N 1 2 303.362 0.541 50 0 DCAALO C[N@@H+](CC(=O)N1CCNC1=O)C[C@H]1COc2ccccc2O1 ZINC000012907387 395688151 /nfs/dbraw/zinc/68/81/51/395688151.db2.gz XIVKSQSRESKRIY-NSHDSACASA-N 1 2 305.334 0.310 50 0 DCAALO C[N@H+](CC(=O)N1CCNC1=O)C[C@H]1COc2ccccc2O1 ZINC000012907387 395688152 /nfs/dbraw/zinc/68/81/52/395688152.db2.gz XIVKSQSRESKRIY-NSHDSACASA-N 1 2 305.334 0.310 50 0 DCAALO NC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1 ZINC000000077502 395679728 /nfs/dbraw/zinc/67/97/28/395679728.db2.gz LFMAFENBLTWAJM-ZDUSSCGKSA-N 1 2 319.336 0.655 50 0 DCAALO C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)[N@H+](C)Cc1ccccc1 ZINC000035283969 395720114 /nfs/dbraw/zinc/72/01/14/395720114.db2.gz MFQTWQUICLCFHM-JSGCOSHPSA-N 1 2 310.419 0.810 50 0 DCAALO C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)[N@@H+](C)Cc1ccccc1 ZINC000035283969 395720117 /nfs/dbraw/zinc/72/01/17/395720117.db2.gz MFQTWQUICLCFHM-JSGCOSHPSA-N 1 2 310.419 0.810 50 0 DCAALO CC(C)Cn1c(N)c(C(=O)C[NH+]2CCCCC2)c(=O)[nH]c1=O ZINC000028900733 395696343 /nfs/dbraw/zinc/69/63/43/395696343.db2.gz RZGPHSFECFZMRU-UHFFFAOYSA-N 1 2 308.382 0.443 50 0 DCAALO COCCNC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000096290144 395752496 /nfs/dbraw/zinc/75/24/96/395752496.db2.gz YODCMAHEIHDSFB-CQSZACIVSA-N 1 2 321.421 0.968 50 0 DCAALO C[C@H]1C[NH+]=C(N2CCN(c3ncnc4nc[nH]c43)CC2)S1 ZINC000096453749 395753936 /nfs/dbraw/zinc/75/39/36/395753936.db2.gz SEYAMANOUSYKEG-VIFPVBQESA-N 1 2 303.395 0.966 50 0 DCAALO CCCn1nc(C(=O)N[C@H]2CCc3[nH+]c(C)cn3C2)ccc1=O ZINC000097198032 395755514 /nfs/dbraw/zinc/75/55/14/395755514.db2.gz IPQWOHFXBCLYAN-LBPRGKRZSA-N 1 2 315.377 0.903 50 0 DCAALO Nc1ncccc1C[N@@H+]1CCN(C(=O)c2ccc[nH]2)C[C@H](O)C1 ZINC000097324068 395757194 /nfs/dbraw/zinc/75/71/94/395757194.db2.gz BORTWAWVKNNZJJ-CYBMUJFWSA-N 1 2 315.377 0.311 50 0 DCAALO Nc1ncccc1C[N@H+]1CCN(C(=O)c2ccc[nH]2)C[C@H](O)C1 ZINC000097324068 395757195 /nfs/dbraw/zinc/75/71/95/395757195.db2.gz BORTWAWVKNNZJJ-CYBMUJFWSA-N 1 2 315.377 0.311 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1ccc(-c2nc[nH]n2)cc1 ZINC000097522102 395758583 /nfs/dbraw/zinc/75/85/83/395758583.db2.gz ISYUATBHBBLMET-UHFFFAOYSA-N 1 2 301.350 0.534 50 0 DCAALO C[C@@H](CO)NC(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)[nH+]c1 ZINC000044953886 395760141 /nfs/dbraw/zinc/76/01/41/395760141.db2.gz FDDANMLXWDTDRY-RWMBFGLXSA-N 1 2 322.409 0.875 50 0 DCAALO C[C@@H](C(=O)NCc1ccccc1Cn1cc[nH+]c1)S(C)(=O)=O ZINC000044951775 395760465 /nfs/dbraw/zinc/76/04/65/395760465.db2.gz FDIUZFYIQKBENL-LBPRGKRZSA-N 1 2 321.402 0.981 50 0 DCAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)NC[C@@H]1CCOC1 ZINC000048956339 395825348 /nfs/dbraw/zinc/82/53/48/395825348.db2.gz UYWFWVCGOFZRBB-ZDUSSCGKSA-N 1 2 320.393 0.754 50 0 DCAALO CCN1CC[N@H+](Cc2ccc(OCC(N)=O)cc2)C[C@@H](O)C1 ZINC000217823223 395840834 /nfs/dbraw/zinc/84/08/34/395840834.db2.gz UATKSVIOIMTXCE-AWEZNQCLSA-N 1 2 307.394 0.049 50 0 DCAALO CCN1CC[N@@H+](Cc2ccc(OCC(N)=O)cc2)C[C@@H](O)C1 ZINC000217823223 395840837 /nfs/dbraw/zinc/84/08/37/395840837.db2.gz UATKSVIOIMTXCE-AWEZNQCLSA-N 1 2 307.394 0.049 50 0 DCAALO Nc1cc(N2CCCn3nc([C@@H](O)C4CC4)cc3C2)nc(N)[nH+]1 ZINC000222448468 395852698 /nfs/dbraw/zinc/85/26/98/395852698.db2.gz BPUJUVGUDYZLRM-AWEZNQCLSA-N 1 2 315.381 0.691 50 0 DCAALO Nc1cc(N2CCCn3nc([C@@H](O)C4CC4)cc3C2)[nH+]c(N)n1 ZINC000222448468 395852700 /nfs/dbraw/zinc/85/27/00/395852700.db2.gz BPUJUVGUDYZLRM-AWEZNQCLSA-N 1 2 315.381 0.691 50 0 DCAALO C[C@@H]1C[N@H+](CCOCC(F)F)[C@@H](C)CN1S(C)(=O)=O ZINC000225549653 395861791 /nfs/dbraw/zinc/86/17/91/395861791.db2.gz UGSFSHPVKNYFKE-VHSXEESVSA-N 1 2 300.371 0.622 50 0 DCAALO C[C@@H]1C[N@@H+](CCOCC(F)F)[C@@H](C)CN1S(C)(=O)=O ZINC000225549653 395861793 /nfs/dbraw/zinc/86/17/93/395861793.db2.gz UGSFSHPVKNYFKE-VHSXEESVSA-N 1 2 300.371 0.622 50 0 DCAALO COC(=O)[C@H](CNC(=O)OC(C)(C)C)[N@@H+]1CC[C@@H](CO)C1 ZINC000230150893 395878462 /nfs/dbraw/zinc/87/84/62/395878462.db2.gz LJZFUCJMVFLCBI-MNOVXSKESA-N 1 2 302.371 0.367 50 0 DCAALO COC(=O)[C@H](CNC(=O)OC(C)(C)C)[N@H+]1CC[C@@H](CO)C1 ZINC000230150893 395878466 /nfs/dbraw/zinc/87/84/66/395878466.db2.gz LJZFUCJMVFLCBI-MNOVXSKESA-N 1 2 302.371 0.367 50 0 DCAALO COc1cccc(N2CC[NH+]([C@@H](C)C(=O)NC(N)=O)CC2)c1 ZINC000057358881 395943619 /nfs/dbraw/zinc/94/36/19/395943619.db2.gz BYCKQWMIKNKSOH-NSHDSACASA-N 1 2 306.366 0.401 50 0 DCAALO O=C(NCc1ccoc1)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000063863500 395983509 /nfs/dbraw/zinc/98/35/09/395983509.db2.gz SKBWOUUACWBZBG-CQSZACIVSA-N 1 2 321.377 0.077 50 0 DCAALO Cc1cc(C)n(-c2cc[nH+]c(N3CCC(C(N)=O)CC3)n2)n1 ZINC000065240325 395991181 /nfs/dbraw/zinc/99/11/81/395991181.db2.gz KDPBXQJIZQKVQZ-UHFFFAOYSA-N 1 2 300.366 0.981 50 0 DCAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)[C@H]1CCC(=O)NC1 ZINC000065578173 395995225 /nfs/dbraw/zinc/99/52/25/395995225.db2.gz QXWVTAHBEKOXAT-ZDUSSCGKSA-N 1 2 318.377 0.061 50 0 DCAALO COC(=O)c1ccc(N2CC[N@H+]([C@@H](C)C(N)=O)[C@@H](C)C2)cc1 ZINC000065593129 395995316 /nfs/dbraw/zinc/99/53/16/395995316.db2.gz UZNMTEMCPVSMNC-RYUDHWBXSA-N 1 2 305.378 0.858 50 0 DCAALO COC(=O)c1ccc(N2CC[N@@H+]([C@@H](C)C(N)=O)[C@@H](C)C2)cc1 ZINC000065593129 395995318 /nfs/dbraw/zinc/99/53/18/395995318.db2.gz UZNMTEMCPVSMNC-RYUDHWBXSA-N 1 2 305.378 0.858 50 0 DCAALO C[N@H+](Cc1cc(C(=O)NC[C@H](O)CO)no1)Cc1ccccc1 ZINC000067642329 396030296 /nfs/dbraw/zinc/03/02/96/396030296.db2.gz XMSFFFRDQWUPGK-ZDUSSCGKSA-N 1 2 319.361 0.390 50 0 DCAALO C[N@@H+](Cc1cc(C(=O)NC[C@H](O)CO)no1)Cc1ccccc1 ZINC000067642329 396030298 /nfs/dbraw/zinc/03/02/98/396030298.db2.gz XMSFFFRDQWUPGK-ZDUSSCGKSA-N 1 2 319.361 0.390 50 0 DCAALO Cc1[nH]c2ccc(CC(=O)N3CCC(O)(CO)CC3)cc2[nH+]1 ZINC000067713988 396031777 /nfs/dbraw/zinc/03/17/77/396031777.db2.gz SUFYXGHJMGPORZ-UHFFFAOYSA-N 1 2 303.362 0.760 50 0 DCAALO Cc1[nH]c2cc(CC(=O)N3CCC(O)(CO)CC3)ccc2[nH+]1 ZINC000067713988 396031778 /nfs/dbraw/zinc/03/17/78/396031778.db2.gz SUFYXGHJMGPORZ-UHFFFAOYSA-N 1 2 303.362 0.760 50 0 DCAALO CC(C)S(=O)(=O)NC[C@@H]1CCC[N@@H+]([C@H]2C[C@@H](C)OC2=O)C1 ZINC000249697888 396011157 /nfs/dbraw/zinc/01/11/57/396011157.db2.gz VFNOCBMKPASBTH-AGIUHOORSA-N 1 2 318.439 0.730 50 0 DCAALO CC(C)S(=O)(=O)NC[C@@H]1CCC[N@H+]([C@H]2C[C@@H](C)OC2=O)C1 ZINC000249697888 396011160 /nfs/dbraw/zinc/01/11/60/396011160.db2.gz VFNOCBMKPASBTH-AGIUHOORSA-N 1 2 318.439 0.730 50 0 DCAALO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1CC(=O)Nc1nncs1 ZINC000069739189 396088792 /nfs/dbraw/zinc/08/87/92/396088792.db2.gz FYYCPKCXPOCQLP-RYUDHWBXSA-N 1 2 323.422 0.952 50 0 DCAALO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@H+]1CC(=O)Nc1nncs1 ZINC000069739189 396088794 /nfs/dbraw/zinc/08/87/94/396088794.db2.gz FYYCPKCXPOCQLP-RYUDHWBXSA-N 1 2 323.422 0.952 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1CCn1c(C)nc2ccccc21 ZINC000170089390 396094403 /nfs/dbraw/zinc/09/44/03/396094403.db2.gz QSCZAIWNYNDGKZ-IUODEOHRSA-N 1 2 303.362 0.953 50 0 DCAALO COC(=O)[C@H]1C[C@@H](O)C[N@H+]1CCn1c(C)nc2ccccc21 ZINC000170089390 396094406 /nfs/dbraw/zinc/09/44/06/396094406.db2.gz QSCZAIWNYNDGKZ-IUODEOHRSA-N 1 2 303.362 0.953 50 0 DCAALO CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC[NH+]1CCOCC1 ZINC000069921287 396094582 /nfs/dbraw/zinc/09/45/82/396094582.db2.gz XOQJIGVHYQASSM-AWEZNQCLSA-N 1 2 324.377 0.909 50 0 DCAALO O=C([C@@H]1CCOC1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000071863741 396119570 /nfs/dbraw/zinc/11/95/70/396119570.db2.gz PFMXSWIWTNDTAB-HZPDHXFCSA-N 1 2 304.390 0.901 50 0 DCAALO O=C([C@H]1CCOC1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000071863747 396119636 /nfs/dbraw/zinc/11/96/36/396119636.db2.gz PFMXSWIWTNDTAB-JKSUJKDBSA-N 1 2 304.390 0.901 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2ccc(CC)o2)CC1 ZINC000071881995 396122422 /nfs/dbraw/zinc/12/24/22/396122422.db2.gz CZRXJKCXIBHXNK-ZDUSSCGKSA-N 1 2 310.394 0.997 50 0 DCAALO C/C=C/C=C/C(=O)N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000071896374 396123263 /nfs/dbraw/zinc/12/32/63/396123263.db2.gz RICRYDUYPCCOKB-BASFFPBWSA-N 1 2 321.421 0.510 50 0 DCAALO C[C@@H](C(=O)N1CCOCC1)[NH+]1CCN(C(=O)[C@H]2C[C@H]2C)CC1 ZINC000071893168 396123836 /nfs/dbraw/zinc/12/38/36/396123836.db2.gz XKPOWSITRBQZQU-RDBSUJKOSA-N 1 2 309.410 0.034 50 0 DCAALO O[C@@H](C[N@@H+]1CCO[C@H](Cn2cncn2)C1)c1cccc(F)c1 ZINC000072253390 396127807 /nfs/dbraw/zinc/12/78/07/396127807.db2.gz LGJGNHDFNJZDTB-GJZGRUSLSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@@H](C[N@H+]1CCO[C@H](Cn2cncn2)C1)c1cccc(F)c1 ZINC000072253390 396127811 /nfs/dbraw/zinc/12/78/11/396127811.db2.gz LGJGNHDFNJZDTB-GJZGRUSLSA-N 1 2 306.341 0.852 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)CCn1ccccc1=O)C2 ZINC000072278995 396129142 /nfs/dbraw/zinc/12/91/42/396129142.db2.gz LTUAYRPEMZNXHI-ZDUSSCGKSA-N 1 2 300.362 0.875 50 0 DCAALO Cc1csc(N2CC[NH+](CC(=O)NC3CCOCC3)CC2)n1 ZINC000069377605 396076683 /nfs/dbraw/zinc/07/66/83/396076683.db2.gz CIIMPBGBVYFCRF-UHFFFAOYSA-N 1 2 324.450 0.869 50 0 DCAALO CS(=O)(=O)N(CCC[NH+]1CCOCC1)Cc1ccncc1 ZINC000069420527 396078230 /nfs/dbraw/zinc/07/82/30/396078230.db2.gz KQKFMKUVSAXQHD-UHFFFAOYSA-N 1 2 313.423 0.566 50 0 DCAALO C[C@H](c1nc(C2CC2)no1)N1CC[NH+](CCn2cncn2)CC1 ZINC000069438058 396078545 /nfs/dbraw/zinc/07/85/45/396078545.db2.gz PXHYWYYTHWFKOZ-GFCCVEGCSA-N 1 2 317.397 0.917 50 0 DCAALO CCN1CCN(C2CC[NH+](Cc3nnnn3C3CC3)CC2)C1=O ZINC000069518153 396081216 /nfs/dbraw/zinc/08/12/16/396081216.db2.gz NNWRZCIAUMUNBN-UHFFFAOYSA-N 1 2 319.413 0.730 50 0 DCAALO COCCOc1cccc(C(=O)N2CC[NH+](CCO)CC2)c1 ZINC000078680231 396251872 /nfs/dbraw/zinc/25/18/72/396251872.db2.gz RBCIZLYHWKFACZ-UHFFFAOYSA-N 1 2 308.378 0.462 50 0 DCAALO CCc1nnc([C@H]2CN(C(=O)CCCn3cc[nH+]c3)CCO2)[nH]1 ZINC000078888844 396256299 /nfs/dbraw/zinc/25/62/99/396256299.db2.gz IHISPVCFGYBEPF-GFCCVEGCSA-N 1 2 318.381 0.944 50 0 DCAALO CCc1nc([C@H]2CN(C(=O)CCCn3cc[nH+]c3)CCO2)n[nH]1 ZINC000078888844 396256303 /nfs/dbraw/zinc/25/63/03/396256303.db2.gz IHISPVCFGYBEPF-GFCCVEGCSA-N 1 2 318.381 0.944 50 0 DCAALO c1cnnc(NC[C@@H]2C[N@H+](CCOC[C@@H]3CCCO3)CCO2)c1 ZINC000078893673 396256812 /nfs/dbraw/zinc/25/68/12/396256812.db2.gz OHKDCRGRVFWNIP-LSDHHAIUSA-N 1 2 322.409 0.785 50 0 DCAALO c1cnnc(NC[C@@H]2C[N@@H+](CCOC[C@@H]3CCCO3)CCO2)c1 ZINC000078893673 396256815 /nfs/dbraw/zinc/25/68/15/396256815.db2.gz OHKDCRGRVFWNIP-LSDHHAIUSA-N 1 2 322.409 0.785 50 0 DCAALO Cn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)CCO)CC1 ZINC000077488636 396223722 /nfs/dbraw/zinc/22/37/22/396223722.db2.gz ZULKSTDNLKDPAO-UHFFFAOYSA-N 1 2 321.425 0.499 50 0 DCAALO CN(Cc1noc(C2CC2)n1)[C@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 ZINC000299754258 396713734 /nfs/dbraw/zinc/71/37/34/396713734.db2.gz RWRYHVFMNGPZLZ-RYUDHWBXSA-N 1 2 306.366 0.769 50 0 DCAALO CN(Cc1noc(C2CC2)n1)[C@H]1CC[N@H+]([C@H]2CCOC2=O)C1 ZINC000299754258 396713738 /nfs/dbraw/zinc/71/37/38/396713738.db2.gz RWRYHVFMNGPZLZ-RYUDHWBXSA-N 1 2 306.366 0.769 50 0 DCAALO Cn1nncc1C[NH+]1CCC(S(=O)(=O)N2CCCC2)CC1 ZINC000328653401 159017467 /nfs/dbraw/zinc/01/74/67/159017467.db2.gz LDNKJHGQFWAXHZ-UHFFFAOYSA-N 1 2 313.427 0.205 50 0 DCAALO C[C@H](CNC(=O)N[C@H](C)C(=O)N1CCCC1)[NH+]1CCOCC1 ZINC000070018891 298736725 /nfs/dbraw/zinc/73/67/25/298736725.db2.gz VGZXUBOQIBZBAD-CHWSQXEVSA-N 1 2 312.414 0.017 50 0 DCAALO CCN1C(=O)C[C@@H]([NH+]2CCN(c3nc(C)cc(C)n3)CC2)C1=O ZINC000004738746 415131091 /nfs/dbraw/zinc/13/10/91/415131091.db2.gz ONAQCFPXMLAQNP-CYBMUJFWSA-N 1 2 317.393 0.363 50 0 DCAALO COCC(=O)NC1CC[NH+](Cn2c3ccccc3oc2=O)CC1 ZINC000048279588 415286134 /nfs/dbraw/zinc/28/61/34/415286134.db2.gz VEHRVHRHUGGOJL-UHFFFAOYSA-N 1 2 319.361 0.779 50 0 DCAALO Cc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCC2)n1 ZINC000069482363 415397210 /nfs/dbraw/zinc/39/72/10/415397210.db2.gz YFLKOUZCNLLQBL-UONOGXRCSA-N 1 2 323.418 0.381 50 0 DCAALO Cc1nc(NCCc2n[nH]c(=O)[nH]2)cc(C2CC[NH2+]CC2)n1 ZINC000067677877 415380745 /nfs/dbraw/zinc/38/07/45/415380745.db2.gz CIEAWVCTEVTFRA-UHFFFAOYSA-N 1 2 303.370 0.318 50 0 DCAALO CC[N@H+](Cc1c(CO)cnc(C)c1O)[C@@H]1CCS(=O)(=O)C1 ZINC000067820121 415383786 /nfs/dbraw/zinc/38/37/86/415383786.db2.gz KVJNZSKOYSLZEF-GFCCVEGCSA-N 1 2 314.407 0.597 50 0 DCAALO CC[N@@H+](Cc1c(CO)cnc(C)c1O)[C@@H]1CCS(=O)(=O)C1 ZINC000067820121 415383794 /nfs/dbraw/zinc/38/37/94/415383794.db2.gz KVJNZSKOYSLZEF-GFCCVEGCSA-N 1 2 314.407 0.597 50 0 DCAALO Cc1cc(C)c(CNC(=O)N[C@@H](C)C[NH+]2CCOCC2)c(=O)[nH]1 ZINC000075111142 415438825 /nfs/dbraw/zinc/43/88/25/415438825.db2.gz KACUZFRWEIBZIT-ZDUSSCGKSA-N 1 2 322.409 0.512 50 0 DCAALO COCc1cc(N2CCC(O)(Cn3cc[nH+]c3)CC2)ncn1 ZINC000095351978 415548034 /nfs/dbraw/zinc/54/80/34/415548034.db2.gz WGJXMFIARNWKFN-UHFFFAOYSA-N 1 2 303.366 0.851 50 0 DCAALO Cc1nc(CN2CC[NH+]([C@H]3CCCN(C(C)C)C3=O)CC2)no1 ZINC000095963696 415568117 /nfs/dbraw/zinc/56/81/17/415568117.db2.gz RLXLHQVSUGBTDW-AWEZNQCLSA-N 1 2 321.425 0.895 50 0 DCAALO NS(=O)(=O)N1CC[NH+](Cc2cc3cc(F)ccc3o2)CC1 ZINC000095982425 415568177 /nfs/dbraw/zinc/56/81/77/415568177.db2.gz SIGMLCCDWOMOAX-UHFFFAOYSA-N 1 2 313.354 0.893 50 0 DCAALO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 ZINC000107503486 415667223 /nfs/dbraw/zinc/66/72/23/415667223.db2.gz FOBCNVOUWSVQMH-STQMWFEESA-N 1 2 307.350 0.721 50 0 DCAALO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@H+]([C@H]2CCOC2=O)C1 ZINC000107503486 415667228 /nfs/dbraw/zinc/66/72/28/415667228.db2.gz FOBCNVOUWSVQMH-STQMWFEESA-N 1 2 307.350 0.721 50 0 DCAALO CS(=O)(=O)CCC(=O)NCC[N@@H+]1CCc2ccccc2C1 ZINC000123427370 415841760 /nfs/dbraw/zinc/84/17/60/415841760.db2.gz QYSDLVVPXDJDQL-UHFFFAOYSA-N 1 2 310.419 0.596 50 0 DCAALO CS(=O)(=O)CCC(=O)NCC[N@H+]1CCc2ccccc2C1 ZINC000123427370 415841765 /nfs/dbraw/zinc/84/17/65/415841765.db2.gz QYSDLVVPXDJDQL-UHFFFAOYSA-N 1 2 310.419 0.596 50 0 DCAALO C[N@H+](CC(=O)OC(C)(C)C)C1CCN([C@H]2CCNC2=O)CC1 ZINC000191986685 416295505 /nfs/dbraw/zinc/29/55/05/416295505.db2.gz LHOOUIUPGXTBBO-ZDUSSCGKSA-N 1 2 311.426 0.613 50 0 DCAALO C[N@@H+](CC(=O)OC(C)(C)C)C1CCN([C@H]2CCNC2=O)CC1 ZINC000191986685 416295507 /nfs/dbraw/zinc/29/55/07/416295507.db2.gz LHOOUIUPGXTBBO-ZDUSSCGKSA-N 1 2 311.426 0.613 50 0 DCAALO COc1ccc(C(=O)N2CC[C@H]([NH+]3CCN(C)CC3)C2)cc1O ZINC000216198232 416327383 /nfs/dbraw/zinc/32/73/83/416327383.db2.gz VKCMBTCPMJFBCG-AWEZNQCLSA-N 1 2 319.405 0.863 50 0 DCAALO C[C@@H](C(=O)NCc1ccccc1)N(CCO)Cc1[nH+]ccn1C ZINC000244605525 416330297 /nfs/dbraw/zinc/33/02/97/416330297.db2.gz FADFWDQOAQLOJK-AWEZNQCLSA-N 1 2 316.405 0.919 50 0 DCAALO COCCc1noc(C[NH+]2CCC(c3nncn3C)CC2)n1 ZINC000244626662 416330372 /nfs/dbraw/zinc/33/03/72/416330372.db2.gz FQDARLLLMCFPME-UHFFFAOYSA-N 1 2 306.370 0.767 50 0 DCAALO Cc1cccn2c(CNC(=O)CCNS(C)(=O)=O)c[nH+]c12 ZINC000244773974 416331033 /nfs/dbraw/zinc/33/10/33/416331033.db2.gz PJTIDXJJVSOFRZ-UHFFFAOYSA-N 1 2 310.379 0.198 50 0 DCAALO COCc1nc(NCCc2c[nH]c[nH+]2)cc([C@H]2CCOC2)n1 ZINC000426534093 416776089 /nfs/dbraw/zinc/77/60/89/416776089.db2.gz RWWYZVLZHZILLZ-NSHDSACASA-N 1 2 303.366 1.505 50 0 DCAALO COCc1nc(NCCc2c[nH+]c[nH]2)cc([C@H]2CCOC2)n1 ZINC000426534093 416776096 /nfs/dbraw/zinc/77/60/96/416776096.db2.gz RWWYZVLZHZILLZ-NSHDSACASA-N 1 2 303.366 1.505 50 0 DCAALO O=C1NC[C@H]2C[N@H+](C/C=C/c3ccc(F)cc3)CCN2C1=O ZINC000091866604 280294995 /nfs/dbraw/zinc/29/49/95/280294995.db2.gz OGIVKALTSATZGT-YUKKFKLSSA-N 1 2 303.337 0.482 50 0 DCAALO O=C1NC[C@H]2C[N@@H+](C/C=C/c3ccc(F)cc3)CCN2C1=O ZINC000091866604 280294998 /nfs/dbraw/zinc/29/49/98/280294998.db2.gz OGIVKALTSATZGT-YUKKFKLSSA-N 1 2 303.337 0.482 50 0 DCAALO COCCn1cc[nH+]c1CN1CCN(C(=O)c2ccc[nH]2)CC1 ZINC000215725327 292739365 /nfs/dbraw/zinc/73/93/65/292739365.db2.gz NHUURRIFBGPCBG-UHFFFAOYSA-N 1 2 317.393 0.816 50 0 DCAALO CSC1=[NH+][C@H]2[C@@H](NN1)N(c1ccccc1)C(=O)[C@H]2C(C)=O ZINC000006357024 295583520 /nfs/dbraw/zinc/58/35/20/295583520.db2.gz DQZQSFIODUGNKW-TUAOUCFPSA-N 1 2 304.375 0.760 50 0 DCAALO Cc1[nH+]c2cc(CNC(=O)CCCS(N)(=O)=O)ccc2n1C ZINC000670435467 547088065 /nfs/dbraw/zinc/08/80/65/547088065.db2.gz ODSJKOYRBMJTCT-UHFFFAOYSA-N 1 2 324.406 0.567 50 0 DCAALO CN1C(=O)[C@H]2C[N@H+](Cc3nc(C(F)(F)F)no3)C[C@H]2C1=O ZINC000670435725 547088613 /nfs/dbraw/zinc/08/86/13/547088613.db2.gz YBXGGWUGXVFCPB-OLQVQODUSA-N 1 2 304.228 0.135 50 0 DCAALO CN1C(=O)[C@H]2C[N@@H+](Cc3nc(C(F)(F)F)no3)C[C@H]2C1=O ZINC000670435725 547088617 /nfs/dbraw/zinc/08/86/17/547088617.db2.gz YBXGGWUGXVFCPB-OLQVQODUSA-N 1 2 304.228 0.135 50 0 DCAALO Cc1nc(CN2CCN(C(=O)NCCn3cc[nH+]c3)CC2)no1 ZINC000426667643 661688446 /nfs/dbraw/zinc/68/84/46/661688446.db2.gz UDVJBOOAEJFQIY-UHFFFAOYSA-N 1 2 319.369 0.102 50 0 DCAALO CCCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@@H](O)C2 ZINC000823033102 758218100 /nfs/dbraw/zinc/21/81/00/758218100.db2.gz NGCQOLFESGLXFJ-GFCCVEGCSA-N 1 2 306.410 0.530 50 0 DCAALO C[C@@H]1CN(C(=O)c2ccc3nncn3c2)C[C@H]1[NH+]1CCOCC1 ZINC000078896757 185124810 /nfs/dbraw/zinc/12/48/10/185124810.db2.gz XSEOCTJFYMTGHF-TZMCWYRMSA-N 1 2 315.377 0.522 50 0 DCAALO CC(=O)N[C@@H]1CCCN(C(=O)NCc2cc[nH+]c(N(C)C)c2)C1 ZINC000089954658 185271371 /nfs/dbraw/zinc/27/13/71/185271371.db2.gz GYRJFXQRKXDVCO-CQSZACIVSA-N 1 2 319.409 0.958 50 0 DCAALO COCCCNC(=O)C[N@H+](C)[C@@H](C)C(=O)NCC(F)(F)F ZINC000096982287 185395218 /nfs/dbraw/zinc/39/52/18/185395218.db2.gz YETLLOLSOZYHEY-VIFPVBQESA-N 1 2 313.320 0.138 50 0 DCAALO COCCCNC(=O)C[N@@H+](C)[C@@H](C)C(=O)NCC(F)(F)F ZINC000096982287 185395219 /nfs/dbraw/zinc/39/52/19/185395219.db2.gz YETLLOLSOZYHEY-VIFPVBQESA-N 1 2 313.320 0.138 50 0 DCAALO O=C(NCCC[N@@H+]1CCNC(=O)C1)Nc1cccnc1Cl ZINC000095455371 185369736 /nfs/dbraw/zinc/36/97/36/185369736.db2.gz AXTJXISRNLSMAQ-UHFFFAOYSA-N 1 2 311.773 0.678 50 0 DCAALO O=C(NCCC[N@H+]1CCNC(=O)C1)Nc1cccnc1Cl ZINC000095455371 185369737 /nfs/dbraw/zinc/36/97/37/185369737.db2.gz AXTJXISRNLSMAQ-UHFFFAOYSA-N 1 2 311.773 0.678 50 0 DCAALO CC(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000071853815 191032150 /nfs/dbraw/zinc/03/21/50/191032150.db2.gz UCWQJWMFSAAPHD-HNNXBMFYSA-N 1 2 316.405 0.989 50 0 DCAALO C[NH+]1CCN(S(=O)(=O)c2cc(C(N)=O)ccc2Cl)CC1 ZINC000072140597 191047562 /nfs/dbraw/zinc/04/75/62/191047562.db2.gz OQQRYBILSOZPBR-UHFFFAOYSA-N 1 2 317.798 0.375 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1OC ZINC000072146301 191053590 /nfs/dbraw/zinc/05/35/90/191053590.db2.gz HORHOWMMQWZYJM-HZRUHFOJSA-N 1 2 317.389 0.645 50 0 DCAALO CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1OC ZINC000072146301 191053593 /nfs/dbraw/zinc/05/35/93/191053593.db2.gz HORHOWMMQWZYJM-HZRUHFOJSA-N 1 2 317.389 0.645 50 0 DCAALO Cc1ccc(C(=O)NCCn2cc[nH+]c2)c(-n2cnnn2)c1C ZINC000253406841 186308453 /nfs/dbraw/zinc/30/84/53/186308453.db2.gz JIYDBPYIDPMIEW-UHFFFAOYSA-N 1 2 311.349 0.906 50 0 DCAALO COCC(=O)N1CCC[C@@H](c2nnc(C[NH+]3CCCC3)n2C)C1 ZINC000072440584 191167880 /nfs/dbraw/zinc/16/78/80/191167880.db2.gz OIDJBMSUGYLDDH-CYBMUJFWSA-N 1 2 321.425 0.763 50 0 DCAALO CN1C[C@H](C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)NC1=O ZINC000072458594 191172182 /nfs/dbraw/zinc/17/21/82/191172182.db2.gz KXGQOFURDJWZLS-CQSZACIVSA-N 1 2 320.368 0.494 50 0 DCAALO CC1=C(C(N)=O)[C@H](c2cccnc2)N2NC(CCCO)=[NH+]C2=N1 ZINC000004030417 181064178 /nfs/dbraw/zinc/06/41/78/181064178.db2.gz VHMLZPCNAVUNNS-ZDUSSCGKSA-N 1 2 314.349 0.243 50 0 DCAALO Cn1c(Cn2cc[nH+]c2)nnc1C1CCN(S(C)(=O)=O)CC1 ZINC000091325320 193040839 /nfs/dbraw/zinc/04/08/39/193040839.db2.gz CURYVZCDTNHANU-UHFFFAOYSA-N 1 2 324.410 0.199 50 0 DCAALO CCc1noc([C@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)n1 ZINC000091391128 193049737 /nfs/dbraw/zinc/04/97/37/193049737.db2.gz LBVPDQJNIJKIOH-LBPRGKRZSA-N 1 2 308.382 0.670 50 0 DCAALO O=C(Cn1ccnc1-c1ccccc1)NCC[NH+]1CCOCC1 ZINC000091587490 193076163 /nfs/dbraw/zinc/07/61/63/193076163.db2.gz WZYGYKCKRYCWCC-UHFFFAOYSA-N 1 2 314.389 0.999 50 0 DCAALO Cc1c[nH]c(C(=O)N2CCCO[C@@H](C[NH+]3CCOCC3)C2)n1 ZINC000215824207 201472406 /nfs/dbraw/zinc/47/24/06/201472406.db2.gz ZKHOJJDPDSBBMR-ZDUSSCGKSA-N 1 2 308.382 0.281 50 0 DCAALO Cc1ccc(C(=O)NC(=S)NCC[NH+]2CCOCC2)cc1 ZINC000019883419 182159973 /nfs/dbraw/zinc/15/99/73/182159973.db2.gz MLZRBVVWHVXESI-UHFFFAOYSA-N 1 2 307.419 0.932 50 0 DCAALO COC(=O)c1c(C)[nH]c(C(=O)NCC[NH+]2CCOCC2)c1C ZINC000022357003 182319699 /nfs/dbraw/zinc/31/96/99/182319699.db2.gz XGPIUJHSFOYFQX-UHFFFAOYSA-N 1 2 309.366 0.480 50 0 DCAALO C[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000023256967 182355028 /nfs/dbraw/zinc/35/50/28/182355028.db2.gz PRWQGWALDUCINE-ZDUSSCGKSA-N 1 2 322.453 0.330 50 0 DCAALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)c1ccc(=O)[nH]n1 ZINC000031943268 182629538 /nfs/dbraw/zinc/62/95/38/182629538.db2.gz IYSVFUTZJGYVKT-CQSZACIVSA-N 1 2 324.406 0.120 50 0 DCAALO CC(=O)N1CCC(C(=O)NCC[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000042032007 183230021 /nfs/dbraw/zinc/23/00/21/183230021.db2.gz WCUVUBSNBVWIGR-STQMWFEESA-N 1 2 311.426 0.470 50 0 DCAALO C[C@@H](C(=O)N(C)Cc1ccccc1)[NH+]1CCN(CCO)CC1 ZINC000043305543 183353073 /nfs/dbraw/zinc/35/30/73/183353073.db2.gz RPIHECDHKZEAMG-HNNXBMFYSA-N 1 2 305.422 0.643 50 0 DCAALO Cn1c(=O)cc(C[NH+]2CCC(c3ccn[nH]3)CC2)n(C)c1=O ZINC000058251517 184095627 /nfs/dbraw/zinc/09/56/27/184095627.db2.gz PBHSOJUZLXANQJ-UHFFFAOYSA-N 1 2 303.366 0.187 50 0 DCAALO CC[NH+]1CCN(C(=O)c2c(C)oc3ncn(C)c(=O)c32)CC1 ZINC000065329473 184325114 /nfs/dbraw/zinc/32/51/14/184325114.db2.gz QANPKNIPLHUMJT-UHFFFAOYSA-N 1 2 304.350 0.613 50 0 DCAALO Cn1cnnc1[C@H]1CCCN(C(=O)NCCCn2cc[nH+]c2)C1 ZINC000065449294 184346053 /nfs/dbraw/zinc/34/60/53/184346053.db2.gz AHEPLOIDJKKVTG-ZDUSSCGKSA-N 1 2 317.397 0.991 50 0 DCAALO O=C(Cc1n[nH]c(=O)[nH]1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000426618413 257245040 /nfs/dbraw/zinc/24/50/40/257245040.db2.gz WGFZDOUYDCDPQS-GFCCVEGCSA-N 1 2 301.350 0.444 50 0 DCAALO O=C(Cc1n[nH]c(=O)[nH]1)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000426618413 257245041 /nfs/dbraw/zinc/24/50/41/257245041.db2.gz WGFZDOUYDCDPQS-GFCCVEGCSA-N 1 2 301.350 0.444 50 0 DCAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCC1)C1CC1 ZINC000011665910 395686705 /nfs/dbraw/zinc/68/67/05/395686705.db2.gz NHFUGOACZTUWFD-UHFFFAOYSA-N 1 2 300.366 0.953 50 0 DCAALO Cc1cc(C)c(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1C ZINC000012998502 395688264 /nfs/dbraw/zinc/68/82/64/395688264.db2.gz FQSGPIMMKBVIHA-UHFFFAOYSA-N 1 2 312.435 0.910 50 0 DCAALO Cc1cnc(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)cn1 ZINC000025290243 395693353 /nfs/dbraw/zinc/69/33/53/395693353.db2.gz DFRXCHISGWUGJO-UHFFFAOYSA-N 1 2 313.361 0.947 50 0 DCAALO C[C@H](O)C[NH+]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 ZINC000085467244 395701270 /nfs/dbraw/zinc/70/12/70/395701270.db2.gz QYJIDEOQQLHOSV-JTQLQIEISA-N 1 2 320.361 0.652 50 0 DCAALO Cc1cc(C)n2ncc(C(=O)NC[C@H](C)[NH+]3CCOCC3)c2n1 ZINC000029963624 395701555 /nfs/dbraw/zinc/70/15/55/395701555.db2.gz FXAUCJOCAYQJMP-ZDUSSCGKSA-N 1 2 317.393 0.797 50 0 DCAALO C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CCC(O)CC1 ZINC000032759379 395712614 /nfs/dbraw/zinc/71/26/14/395712614.db2.gz BOCVBMLAKOPDHI-NSHDSACASA-N 1 2 303.362 0.817 50 0 DCAALO C[C@H](CNC(=O)c1ccc(-n2cncn2)cc1)[NH+]1CCOCC1 ZINC000033081745 395716202 /nfs/dbraw/zinc/71/62/02/395716202.db2.gz OEYAVYDKJUAMOE-CYBMUJFWSA-N 1 2 315.377 0.718 50 0 DCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC ZINC000035993532 395722003 /nfs/dbraw/zinc/72/20/03/395722003.db2.gz QJOSJAJYIAVDBH-UHFFFAOYSA-N 1 2 300.380 0.640 50 0 DCAALO O=c1c2cc(Cl)ccc2ncn1C[C@@H](O)C[NH+]1CCOCC1 ZINC000028689995 395696230 /nfs/dbraw/zinc/69/62/30/395696230.db2.gz LVJMEBQYFZYDAZ-LBPRGKRZSA-N 1 2 323.780 0.743 50 0 DCAALO CCn1c2ccccc2n(CC(=O)N[C@@H](C)C(=O)N(C)C)c1=[NH2+] ZINC000101902372 395767634 /nfs/dbraw/zinc/76/76/34/395767634.db2.gz RHGKCFFSSQWWIB-NSHDSACASA-N 1 2 317.393 0.535 50 0 DCAALO CC(C)S(=O)(=O)NC[C@H]1CCC[N@@H+]([C@@H]2C[C@@H](C)OC2=O)C1 ZINC000051101051 395844559 /nfs/dbraw/zinc/84/45/59/395844559.db2.gz VFNOCBMKPASBTH-JHJVBQTASA-N 1 2 318.439 0.730 50 0 DCAALO CC(C)S(=O)(=O)NC[C@H]1CCC[N@H+]([C@@H]2C[C@@H](C)OC2=O)C1 ZINC000051101051 395844562 /nfs/dbraw/zinc/84/45/62/395844562.db2.gz VFNOCBMKPASBTH-JHJVBQTASA-N 1 2 318.439 0.730 50 0 DCAALO CC[C@H](C(=O)N1CCN(Cc2[nH+]ccn2C)CC1)n1cccn1 ZINC000221165076 395849456 /nfs/dbraw/zinc/84/94/56/395849456.db2.gz UEKPSTQLOYGLFW-CQSZACIVSA-N 1 2 316.409 0.912 50 0 DCAALO Cc1nonc1OCCNC(=O)C[N@@H+](C)Cc1cccnc1 ZINC000221450164 395850857 /nfs/dbraw/zinc/85/08/57/395850857.db2.gz KUEPZSVVZDIYNE-UHFFFAOYSA-N 1 2 305.338 0.400 50 0 DCAALO Cc1nonc1OCCNC(=O)C[N@H+](C)Cc1cccnc1 ZINC000221450164 395850861 /nfs/dbraw/zinc/85/08/61/395850861.db2.gz KUEPZSVVZDIYNE-UHFFFAOYSA-N 1 2 305.338 0.400 50 0 DCAALO CCOC(=O)C[NH+]1CCC(C(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000051764756 395854917 /nfs/dbraw/zinc/85/49/17/395854917.db2.gz NJESQKRSJYZCLP-BETUJISGSA-N 1 2 312.410 0.897 50 0 DCAALO Cc1noc(C2CC[NH+](CC(=O)NC[C@H]3CCCO3)CC2)n1 ZINC000054347546 395898331 /nfs/dbraw/zinc/89/83/31/395898331.db2.gz CTGNOXJYYCHJCK-CYBMUJFWSA-N 1 2 308.382 0.853 50 0 DCAALO O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N1CCOCC1 ZINC000054530419 395902036 /nfs/dbraw/zinc/90/20/36/395902036.db2.gz NUVAPEBEMORCRO-UHFFFAOYSA-N 1 2 307.369 0.807 50 0 DCAALO Cn1cc(CNC(=O)N2CCN(c3cccc[nH+]3)CC2)cn1 ZINC000054810569 395905875 /nfs/dbraw/zinc/90/58/75/395905875.db2.gz FEAARDYHIUZCQK-UHFFFAOYSA-N 1 2 300.366 0.847 50 0 DCAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)[C@@H]1CCC(=O)NC1 ZINC000065578169 395995109 /nfs/dbraw/zinc/99/51/09/395995109.db2.gz QXWVTAHBEKOXAT-CYBMUJFWSA-N 1 2 318.377 0.061 50 0 DCAALO CCC[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1[nH+]ccn1C ZINC000253537076 396030550 /nfs/dbraw/zinc/03/05/50/396030550.db2.gz WNEPSNQSQZPGKQ-NSHDSACASA-N 1 2 319.365 0.648 50 0 DCAALO COCCN1C[C@@H](C(=O)Nc2c[nH+]c3n2CCCC3)CC1=O ZINC000067840284 396035531 /nfs/dbraw/zinc/03/55/31/396035531.db2.gz CVBOOYHWESRRTH-NSHDSACASA-N 1 2 306.366 0.653 50 0 DCAALO COCC(=O)N1CCC[N@@H+]([C@@H](C)C(=O)Nc2ccccn2)CC1 ZINC000252494401 396020727 /nfs/dbraw/zinc/02/07/27/396020727.db2.gz NUMHZDFAVJYERS-ZDUSSCGKSA-N 1 2 320.393 0.589 50 0 DCAALO COCC(=O)N1CCC[N@H+]([C@@H](C)C(=O)Nc2ccccn2)CC1 ZINC000252494401 396020730 /nfs/dbraw/zinc/02/07/30/396020730.db2.gz NUMHZDFAVJYERS-ZDUSSCGKSA-N 1 2 320.393 0.589 50 0 DCAALO CCCN1C(=O)N[C@@H](CC(=O)N(C)Cc2[nH]cc(C)[nH+]2)C1=O ZINC000252502779 396021906 /nfs/dbraw/zinc/02/19/06/396021906.db2.gz USYOZJLVSFAIJF-JTQLQIEISA-N 1 2 307.354 0.397 50 0 DCAALO Cc1nnc(NC(=O)C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)s1 ZINC000069662901 396086210 /nfs/dbraw/zinc/08/62/10/396086210.db2.gz WOIGCSGNAKLKPD-LLVKDONJSA-N 1 2 321.410 0.789 50 0 DCAALO Cc1nnc(NC(=O)C[N@H+]2CCC[C@@H](Cn3cncn3)C2)s1 ZINC000069662901 396086215 /nfs/dbraw/zinc/08/62/15/396086215.db2.gz WOIGCSGNAKLKPD-LLVKDONJSA-N 1 2 321.410 0.789 50 0 DCAALO CN(CC(=O)N1CCC[C@H](n2cc[nH+]c2)C1)c1cnccn1 ZINC000069738363 396088251 /nfs/dbraw/zinc/08/82/51/396088251.db2.gz GZIVYWNDWGPNGR-ZDUSSCGKSA-N 1 2 300.366 0.973 50 0 DCAALO C[C@@H](O)C[NH+]1CCN(C(=O)c2cn(C)nc2C(F)(F)F)CC1 ZINC000069773748 396090078 /nfs/dbraw/zinc/09/00/78/396090078.db2.gz SUHIUBHOHJFAQN-SECBINFHSA-N 1 2 320.315 0.578 50 0 DCAALO COCC(=O)N1CC[NH+]([C@H]2CCN(CCC(C)C)C2=O)CC1 ZINC000169752139 396090975 /nfs/dbraw/zinc/09/09/75/396090975.db2.gz AHMLXNYYTZUSTK-AWEZNQCLSA-N 1 2 311.426 0.424 50 0 DCAALO CC(=O)N1CCC(C[N@@H+]2CCO[C@H](c3n[nH]c(C)n3)C2)CC1 ZINC000076048406 396194073 /nfs/dbraw/zinc/19/40/73/396194073.db2.gz PNEDSASPKBCAJK-AWEZNQCLSA-N 1 2 307.398 0.745 50 0 DCAALO CC(=O)N1CCC(C[N@H+]2CCO[C@H](c3n[nH]c(C)n3)C2)CC1 ZINC000076048406 396194077 /nfs/dbraw/zinc/19/40/77/396194077.db2.gz PNEDSASPKBCAJK-AWEZNQCLSA-N 1 2 307.398 0.745 50 0 DCAALO COc1ccc(C(=O)N2C[C@@H](C)[C@H]([NH+]3CCOCC3)C2)nn1 ZINC000076053635 396194888 /nfs/dbraw/zinc/19/48/88/396194888.db2.gz JPUUUNVJHZYOKN-DGCLKSJQSA-N 1 2 306.366 0.278 50 0 DCAALO C[C@@H](C(=O)NCc1ccco1)[N@@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000078931549 396258412 /nfs/dbraw/zinc/25/84/12/396258412.db2.gz WSFWCKVCVUXVBR-NSHDSACASA-N 1 2 316.361 0.436 50 0 DCAALO C[C@@H](C(=O)NCc1ccco1)[N@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000078931549 396258417 /nfs/dbraw/zinc/25/84/17/396258417.db2.gz WSFWCKVCVUXVBR-NSHDSACASA-N 1 2 316.361 0.436 50 0 DCAALO CN(CC[NH+]1CCOCC1)C(=O)[C@@H]1CC(=O)OC12CCCC2 ZINC000584887364 396632028 /nfs/dbraw/zinc/63/20/28/396632028.db2.gz WIYXIPXCBUKUOO-ZDUSSCGKSA-N 1 2 310.394 0.653 50 0 DCAALO C[N@@H+]1CCc2n[nH]c(C(=O)N[C@H]3CCc4c[nH]nc4C3)c2C1 ZINC000584896669 396635397 /nfs/dbraw/zinc/63/53/97/396635397.db2.gz VPBZADCVHUTASF-JTQLQIEISA-N 1 2 300.366 0.408 50 0 DCAALO C[N@H+]1CCc2n[nH]c(C(=O)N[C@H]3CCc4c[nH]nc4C3)c2C1 ZINC000584896669 396635402 /nfs/dbraw/zinc/63/54/02/396635402.db2.gz VPBZADCVHUTASF-JTQLQIEISA-N 1 2 300.366 0.408 50 0 DCAALO CC(=O)N(Cc1ncc(C)o1)[C@@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 ZINC000299753989 396714458 /nfs/dbraw/zinc/71/44/58/396714458.db2.gz FOBCNVOUWSVQMH-OLZOCXBDSA-N 1 2 307.350 0.721 50 0 DCAALO CC(=O)N(Cc1ncc(C)o1)[C@@H]1CC[N@H+]([C@H]2CCOC2=O)C1 ZINC000299753989 396714459 /nfs/dbraw/zinc/71/44/59/396714459.db2.gz FOBCNVOUWSVQMH-OLZOCXBDSA-N 1 2 307.350 0.721 50 0 DCAALO O=C(NC1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)c1ccoc1 ZINC000390831690 397302711 /nfs/dbraw/zinc/30/27/11/397302711.db2.gz UFGXHQGJTACICE-ZDUSSCGKSA-N 1 2 312.391 0.661 50 0 DCAALO C[C@@H](C(=O)NCc1cc[nH+]c(N2CCCC2)c1)S(C)(=O)=O ZINC000044951781 415238238 /nfs/dbraw/zinc/23/82/38/415238238.db2.gz DVBWIQCHHMORJJ-NSHDSACASA-N 1 2 311.407 0.731 50 0 DCAALO C[C@@H]1C[N@@H+](CCNC(=O)N(C)Cc2cnn(C)c2)C[C@H](C)O1 ZINC000044967781 415238864 /nfs/dbraw/zinc/23/88/64/415238864.db2.gz NIJKEKNTYVIJAA-BETUJISGSA-N 1 2 309.414 0.671 50 0 DCAALO C[C@@H]1C[N@H+](CCNC(=O)N(C)Cc2cnn(C)c2)C[C@H](C)O1 ZINC000044967781 415238873 /nfs/dbraw/zinc/23/88/73/415238873.db2.gz NIJKEKNTYVIJAA-BETUJISGSA-N 1 2 309.414 0.671 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cccc(N2CCOC2=O)c1 ZINC000044966052 415240359 /nfs/dbraw/zinc/24/03/59/415240359.db2.gz JJMZKWXYERWRGT-UHFFFAOYSA-N 1 2 319.361 0.705 50 0 DCAALO Cc1c[nH+]ccc1NC(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000120384011 415765236 /nfs/dbraw/zinc/76/52/36/415765236.db2.gz SFLWKYILDXVNJQ-NSHDSACASA-N 1 2 312.395 0.793 50 0 DCAALO Cc1nc(NCc2cc3n(n2)CCN(S(C)(=O)=O)C3)cc[nH+]1 ZINC000299762296 416065002 /nfs/dbraw/zinc/06/50/02/416065002.db2.gz UDRWUHPIBDGKHS-UHFFFAOYSA-N 1 2 322.394 0.369 50 0 DCAALO O=C(c1cn[nH]c1)N1CC[NH+](Cc2ccccc2CO)CC1 ZINC000215374324 416327094 /nfs/dbraw/zinc/32/70/94/416327094.db2.gz PDUITTVAKZQYNA-UHFFFAOYSA-N 1 2 300.362 0.860 50 0 DCAALO CC[N@@H+](Cc1nc(C(N)=O)no1)C[C@H](O)c1cccc(O)c1 ZINC000243914928 416330457 /nfs/dbraw/zinc/33/04/57/416330457.db2.gz BKTKOFQIOCFDFG-NSHDSACASA-N 1 2 306.322 0.430 50 0 DCAALO CC[N@H+](Cc1nc(C(N)=O)no1)C[C@H](O)c1cccc(O)c1 ZINC000243914928 416330458 /nfs/dbraw/zinc/33/04/58/416330458.db2.gz BKTKOFQIOCFDFG-NSHDSACASA-N 1 2 306.322 0.430 50 0 DCAALO Cc1nnc([C@H]2CCC[N@@H+](CC(=O)Nc3ccn(C)n3)C2)[nH]1 ZINC000244678833 416330664 /nfs/dbraw/zinc/33/06/64/416330664.db2.gz ILCBTTPJKHJSLK-NSHDSACASA-N 1 2 303.370 0.665 50 0 DCAALO Cc1nnc([C@H]2CCC[N@H+](CC(=O)Nc3ccn(C)n3)C2)[nH]1 ZINC000244678833 416330665 /nfs/dbraw/zinc/33/06/65/416330665.db2.gz ILCBTTPJKHJSLK-NSHDSACASA-N 1 2 303.370 0.665 50 0 DCAALO Cc1cnc(N2CC[NH+]([C@H](C)C(=O)N3CCCC3)CC2)nc1 ZINC000301818956 292909294 /nfs/dbraw/zinc/90/92/94/292909294.db2.gz AIRQASZAWMLBQM-CQSZACIVSA-N 1 2 303.410 0.918 50 0 DCAALO Cc1c[nH+]ccc1N1CCCN(C(=O)Cc2n[nH]c(=O)[nH]2)CC1 ZINC000067562546 302386751 /nfs/dbraw/zinc/38/67/51/302386751.db2.gz BVWVDJNPVBGMBV-UHFFFAOYSA-N 1 2 316.365 0.083 50 0 DCAALO O=C(NCCCn1ccnn1)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000534587733 334292722 /nfs/dbraw/zinc/29/27/22/334292722.db2.gz DUXUEWQSSRSFFA-GFCCVEGCSA-N 1 2 303.370 0.981 50 0 DCAALO CC(=O)c1ncc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)s1 ZINC000534651072 334312061 /nfs/dbraw/zinc/31/20/61/334312061.db2.gz ARYLOIRQTNPYJE-QWRGUYRKSA-N 1 2 309.391 0.939 50 0 DCAALO CC(=O)[C@](C)(O)C[NH+]1CCN(C(=O)Cc2ccccc2F)CC1 ZINC000330878937 527154202 /nfs/dbraw/zinc/15/42/02/527154202.db2.gz YHYSESBGSFHOJA-QGZVFWFLSA-N 1 2 322.380 0.852 50 0 DCAALO O=C(c1ccc2[nH]nnc2c1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000222329402 545941880 /nfs/dbraw/zinc/94/18/80/545941880.db2.gz HENYRDBWYDWYCW-GJZGRUSLSA-N 1 2 315.377 0.629 50 0 DCAALO CN1C[C@@H](CNC(=O)c2cccc(-c3[nH]cc[nH+]3)c2)OCC1=O ZINC000670442344 547092473 /nfs/dbraw/zinc/09/24/73/547092473.db2.gz QRINUOHPKNSUKG-CYBMUJFWSA-N 1 2 314.345 0.664 50 0 DCAALO C[NH+]1CCN(c2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)CC1 ZINC000670443363 547093785 /nfs/dbraw/zinc/09/37/85/547093785.db2.gz NSIZVDOQLIJAPN-UHFFFAOYSA-N 1 2 316.365 0.192 50 0 DCAALO O=C(C[N@H+]1C[C@H]2CCC[C@@H](C1)NC2=O)NCc1cccs1 ZINC000670474210 547102879 /nfs/dbraw/zinc/10/28/79/547102879.db2.gz WJYHAXILLPBPQQ-NEPJUHHUSA-N 1 2 307.419 0.965 50 0 DCAALO O=C(C[N@@H+]1C[C@H]2CCC[C@@H](C1)NC2=O)NCc1cccs1 ZINC000670474210 547102883 /nfs/dbraw/zinc/10/28/83/547102883.db2.gz WJYHAXILLPBPQQ-NEPJUHHUSA-N 1 2 307.419 0.965 50 0 DCAALO CCN1CCN(C(=O)c2ccc(NC)nc2)C[C@H]1c1[nH]cc[nH+]1 ZINC000328586973 563959945 /nfs/dbraw/zinc/95/99/45/563959945.db2.gz UWTIIWAMNLMPAM-ZDUSSCGKSA-N 1 2 314.393 1.365 50 0 DCAALO Cc1c[nH]c(C[N@@H+](C)C[C@]2(O)CCCN(CC3CC3)C2=O)n1 ZINC000012446754 666643299 /nfs/dbraw/zinc/64/32/99/666643299.db2.gz OSCWVSVKLSPXBA-MRXNPFEDSA-N 1 2 306.410 0.913 50 0 DCAALO Cc1c[nH]c(C[N@H+](C)C[C@]2(O)CCCN(CC3CC3)C2=O)n1 ZINC000012446754 666643302 /nfs/dbraw/zinc/64/33/02/666643302.db2.gz OSCWVSVKLSPXBA-MRXNPFEDSA-N 1 2 306.410 0.913 50 0 DCAALO C[N@@H+](CC(=O)Nc1ccc(C(N)=O)cc1)C[C@@H]1COCCO1 ZINC001704357042 1179984196 /nfs/dbraw/zinc/98/41/96/1179984196.db2.gz DQLVBXGMCDFLHE-CYBMUJFWSA-N 1 2 307.350 0.071 50 0 DCAALO C[N@H+](CC(=O)Nc1ccc(C(N)=O)cc1)C[C@@H]1COCCO1 ZINC001704357042 1179984202 /nfs/dbraw/zinc/98/42/02/1179984202.db2.gz DQLVBXGMCDFLHE-CYBMUJFWSA-N 1 2 307.350 0.071 50 0 DCAALO CN1C[C@H](O)C[C@H]1c1nnc2n1CC[N@H+](C1CCOCC1)C2 ZINC000675009705 748025334 /nfs/dbraw/zinc/02/53/34/748025334.db2.gz DQEBGEQQVAQQPE-OLZOCXBDSA-N 1 2 307.398 0.010 50 0 DCAALO CN1C[C@H](O)C[C@H]1c1nnc2n1CC[N@@H+](C1CCOCC1)C2 ZINC000675009705 748025341 /nfs/dbraw/zinc/02/53/41/748025341.db2.gz DQEBGEQQVAQQPE-OLZOCXBDSA-N 1 2 307.398 0.010 50 0 DCAALO Cc1nnc(C[N@@H+]2CCC[C@@H](CNC(=O)c3ccon3)C2)[nH]1 ZINC000825261913 758800183 /nfs/dbraw/zinc/80/01/83/758800183.db2.gz ZAOGWEHPOWWSLC-NSHDSACASA-N 1 2 304.354 0.743 50 0 DCAALO Cc1nnc(C[N@H+]2CCC[C@@H](CNC(=O)c3ccon3)C2)[nH]1 ZINC000825261913 758800195 /nfs/dbraw/zinc/80/01/95/758800195.db2.gz ZAOGWEHPOWWSLC-NSHDSACASA-N 1 2 304.354 0.743 50 0 DCAALO COc1cccnc1NC(=O)N[C@@H](C)[C@H]1CN(C)CC[N@@H+]1C ZINC000952884301 768953278 /nfs/dbraw/zinc/95/32/78/768953278.db2.gz XHLHZKUCSLWLCT-NWDGAFQWSA-N 1 2 307.398 0.846 50 0 DCAALO COc1cccnc1NC(=O)N[C@@H](C)[C@H]1CN(C)CC[N@H+]1C ZINC000952884301 768953285 /nfs/dbraw/zinc/95/32/85/768953285.db2.gz XHLHZKUCSLWLCT-NWDGAFQWSA-N 1 2 307.398 0.846 50 0 DCAALO Cn1ccc(NC(=O)C[NH+]2CCC3(CC2)OCCC[C@@H]3O)n1 ZINC000095392000 185351974 /nfs/dbraw/zinc/35/19/74/185351974.db2.gz JJLRDGBZTRUGGX-LBPRGKRZSA-N 1 2 308.382 0.365 50 0 DCAALO CS(=O)(=O)NCC[N@@H+]1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000095433947 185363965 /nfs/dbraw/zinc/36/39/65/185363965.db2.gz WKVMRGDVTBQZAA-GXFFZTMASA-N 1 2 320.361 0.622 50 0 DCAALO CS(=O)(=O)NCC[N@H+]1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000095433947 185363966 /nfs/dbraw/zinc/36/39/66/185363966.db2.gz WKVMRGDVTBQZAA-GXFFZTMASA-N 1 2 320.361 0.622 50 0 DCAALO C[N@@H+]1CC[C@@H](NC(=O)Cn2cnnn2)[C@@H]1c1ccc(F)c(F)c1 ZINC000097031808 185398965 /nfs/dbraw/zinc/39/89/65/185398965.db2.gz YJZSPVYSNXJXGG-OCCSQVGLSA-N 1 2 322.319 0.513 50 0 DCAALO C[N@H+]1CC[C@@H](NC(=O)Cn2cnnn2)[C@@H]1c1ccc(F)c(F)c1 ZINC000097031808 185398966 /nfs/dbraw/zinc/39/89/66/185398966.db2.gz YJZSPVYSNXJXGG-OCCSQVGLSA-N 1 2 322.319 0.513 50 0 DCAALO C[N@@H+]1CCc2n[nH]c(C(=O)NCc3cn4ccccc4n3)c2C1 ZINC000071721493 191013764 /nfs/dbraw/zinc/01/37/64/191013764.db2.gz KQYQWQAKZCFISV-UHFFFAOYSA-N 1 2 310.361 0.975 50 0 DCAALO C[N@H+]1CCc2n[nH]c(C(=O)NCc3cn4ccccc4n3)c2C1 ZINC000071721493 191013766 /nfs/dbraw/zinc/01/37/66/191013766.db2.gz KQYQWQAKZCFISV-UHFFFAOYSA-N 1 2 310.361 0.975 50 0 DCAALO CC1=C(C(N)=O)[C@H](c2ccncc2)N2NC(CCCO)=[NH+]C2=N1 ZINC000004030416 181064524 /nfs/dbraw/zinc/06/45/24/181064524.db2.gz XDOUQDBPOYWTHF-ZDUSSCGKSA-N 1 2 314.349 0.243 50 0 DCAALO COc1ccc(OCCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000020351991 182210320 /nfs/dbraw/zinc/21/03/20/182210320.db2.gz XBLROKVMASHGIQ-UHFFFAOYSA-N 1 2 308.378 0.913 50 0 DCAALO CCOC(=O)[C@H]1CCC[N@H+](Cc2oc(CO)cc(=O)c2O)C1 ZINC000021486714 182275260 /nfs/dbraw/zinc/27/52/60/182275260.db2.gz VOCYSLHXAAGZNE-JTQLQIEISA-N 1 2 311.334 0.613 50 0 DCAALO CCOC(=O)[C@H]1CCC[N@@H+](Cc2oc(CO)cc(=O)c2O)C1 ZINC000021486714 182275263 /nfs/dbraw/zinc/27/52/63/182275263.db2.gz VOCYSLHXAAGZNE-JTQLQIEISA-N 1 2 311.334 0.613 50 0 DCAALO C[C@H](C(=O)NC1CCCC1)[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000023256964 182354948 /nfs/dbraw/zinc/35/49/48/182354948.db2.gz PRWQGWALDUCINE-CYBMUJFWSA-N 1 2 322.453 0.330 50 0 DCAALO O=C(C[N@H+]1CCC[C@H](O)C1)Nc1cccc(C(=O)NC2CC2)c1 ZINC000040477522 183075744 /nfs/dbraw/zinc/07/57/44/183075744.db2.gz BQNKPWHMHHWOFG-HNNXBMFYSA-N 1 2 317.389 0.974 50 0 DCAALO O=C(C[N@@H+]1CCC[C@H](O)C1)Nc1cccc(C(=O)NC2CC2)c1 ZINC000040477522 183075746 /nfs/dbraw/zinc/07/57/46/183075746.db2.gz BQNKPWHMHHWOFG-HNNXBMFYSA-N 1 2 317.389 0.974 50 0 DCAALO COCCN1C[C@H](C(=O)NCc2ccc[nH+]c2N(C)C)CC1=O ZINC000040534596 183094732 /nfs/dbraw/zinc/09/47/32/183094732.db2.gz DOOXCHBEKOQIKN-CYBMUJFWSA-N 1 2 320.393 0.259 50 0 DCAALO C[C@@H]1C[NH+](CCNC(=O)CN2CCSC2=O)C[C@@H](C)O1 ZINC000041943746 183225864 /nfs/dbraw/zinc/22/58/64/183225864.db2.gz HMIINONVGPPWNL-GHMZBOCLSA-N 1 2 301.412 0.381 50 0 DCAALO O=C(NCCn1cc[nH+]c1)[C@@H]1CC(=O)N(Cc2ccccn2)C1 ZINC000042720672 183301605 /nfs/dbraw/zinc/30/16/05/183301605.db2.gz PBXBVOUWVQCZKT-CYBMUJFWSA-N 1 2 313.361 0.443 50 0 DCAALO C[C@H](C(=O)N(C)Cc1ccccc1)[NH+]1CCN(CCO)CC1 ZINC000043305544 183353331 /nfs/dbraw/zinc/35/33/31/183353331.db2.gz RPIHECDHKZEAMG-OAHLLOKOSA-N 1 2 305.422 0.643 50 0 DCAALO COc1ccccc1[C@@H](O)CNC(=O)NCCn1cc[nH+]c1 ZINC000043311126 183354654 /nfs/dbraw/zinc/35/46/54/183354654.db2.gz OSXDPWJMUNQSGO-ZDUSSCGKSA-N 1 2 304.350 0.925 50 0 DCAALO CC(C)[NH+]1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000048309754 183641946 /nfs/dbraw/zinc/64/19/46/183641946.db2.gz WSYSYHKNUYYJCK-UHFFFAOYSA-N 1 2 311.407 0.500 50 0 DCAALO CC[N@H+](CCOC(C)(C)C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000058245807 184094359 /nfs/dbraw/zinc/09/43/59/184094359.db2.gz CVJFUFUBYQNPIX-LBPRGKRZSA-N 1 2 320.455 0.427 50 0 DCAALO CC[N@@H+](CCOC(C)(C)C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000058245807 184094360 /nfs/dbraw/zinc/09/43/60/184094360.db2.gz CVJFUFUBYQNPIX-LBPRGKRZSA-N 1 2 320.455 0.427 50 0 DCAALO CCOC(=O)[C@H](C)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000065209128 184314619 /nfs/dbraw/zinc/31/46/19/184314619.db2.gz VPTZCJXVHJAZKP-AWEZNQCLSA-N 1 2 311.426 0.568 50 0 DCAALO CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000065516811 184358461 /nfs/dbraw/zinc/35/84/61/184358461.db2.gz LOUDNTMDTKBLHW-JSGCOSHPSA-N 1 2 323.393 0.481 50 0 DCAALO CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000065516811 184358463 /nfs/dbraw/zinc/35/84/63/184358463.db2.gz LOUDNTMDTKBLHW-JSGCOSHPSA-N 1 2 323.393 0.481 50 0 DCAALO C[C@@H](C(=O)NCc1ccc(N2CCOCC2)[nH+]c1)n1cccn1 ZINC000028514632 134670983 /nfs/dbraw/zinc/67/09/83/134670983.db2.gz UXSSPROBOIPKTJ-ZDUSSCGKSA-N 1 2 315.377 0.992 50 0 DCAALO O=C(NCCCn1cc[nH+]c1)C(=O)NCc1ccc(F)cc1 ZINC000010326108 395686018 /nfs/dbraw/zinc/68/60/18/395686018.db2.gz VZTFYWHBIZSBTO-UHFFFAOYSA-N 1 2 304.325 0.845 50 0 DCAALO C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)[N@H+](C)Cc1ccccc1 ZINC000012774806 395687972 /nfs/dbraw/zinc/68/79/72/395687972.db2.gz MFQTWQUICLCFHM-TZMCWYRMSA-N 1 2 310.419 0.810 50 0 DCAALO C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)[N@@H+](C)Cc1ccccc1 ZINC000012774806 395687973 /nfs/dbraw/zinc/68/79/73/395687973.db2.gz MFQTWQUICLCFHM-TZMCWYRMSA-N 1 2 310.419 0.810 50 0 DCAALO CCOC(=O)c1nnn(-c2nonc2N)c1C[NH+]1CCCC1 ZINC000000051142 395679694 /nfs/dbraw/zinc/67/96/94/395679694.db2.gz SUPJZLDXQBQZKM-UHFFFAOYSA-N 1 2 307.314 0.005 50 0 DCAALO O=C(CN1CC[NH+](C[C@@H](O)c2ccco2)CC1)NC1CCCC1 ZINC000085436883 395700566 /nfs/dbraw/zinc/70/05/66/395700566.db2.gz QWSDYYYZLDSRDZ-OAHLLOKOSA-N 1 2 321.421 0.989 50 0 DCAALO COC[C@@H](O)CN(C)C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000089340101 395709991 /nfs/dbraw/zinc/70/99/91/395709991.db2.gz PPGVUXAEGDDSES-ZDUSSCGKSA-N 1 2 306.366 0.526 50 0 DCAALO CC(=O)N(C)CC(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000032296074 395710249 /nfs/dbraw/zinc/71/02/49/395710249.db2.gz OBBYGVZKCFGWGG-UHFFFAOYSA-N 1 2 306.366 0.013 50 0 DCAALO CC(=O)CCc1ccc(OC[C@@H](O)C[N@@H+]2CCNC(=O)C2)cc1 ZINC000032774685 395713284 /nfs/dbraw/zinc/71/32/84/395713284.db2.gz HNVQYRYQUDDSOF-HNNXBMFYSA-N 1 2 320.389 0.380 50 0 DCAALO CC(=O)CCc1ccc(OC[C@@H](O)C[N@H+]2CCNC(=O)C2)cc1 ZINC000032774685 395713286 /nfs/dbraw/zinc/71/32/86/395713286.db2.gz HNVQYRYQUDDSOF-HNNXBMFYSA-N 1 2 320.389 0.380 50 0 DCAALO Cc1cnc(C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)cn1 ZINC000032831268 395714068 /nfs/dbraw/zinc/71/40/68/395714068.db2.gz FRLMAXROHYRDPC-UHFFFAOYSA-N 1 2 305.382 0.021 50 0 DCAALO Cc1cnc(C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)cn1 ZINC000032831268 395714069 /nfs/dbraw/zinc/71/40/69/395714069.db2.gz FRLMAXROHYRDPC-UHFFFAOYSA-N 1 2 305.382 0.021 50 0 DCAALO Cn1cnc(S(=O)(=O)NCCCn2cc[nH+]c2)c1Cl ZINC000035186409 395719348 /nfs/dbraw/zinc/71/93/48/395719348.db2.gz XQCGSXLTSCSBOR-UHFFFAOYSA-N 1 2 303.775 0.639 50 0 DCAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000036067652 395721961 /nfs/dbraw/zinc/72/19/61/395721961.db2.gz CJXUVLMZVFQILV-UHFFFAOYSA-N 1 2 311.407 0.971 50 0 DCAALO CS(=O)(=O)N1CC[NH+](CCC(=O)NC2CCCCC2)CC1 ZINC000028891696 395696370 /nfs/dbraw/zinc/69/63/70/395696370.db2.gz MJCLMNKVZGLVOM-UHFFFAOYSA-N 1 2 317.455 0.403 50 0 DCAALO C[C@H](C[NH+]1CCN(c2ccccc2)CC1)NC(=O)c1cn[nH]n1 ZINC000096423778 395753265 /nfs/dbraw/zinc/75/32/65/395753265.db2.gz FLXLTAOISMBWLK-CYBMUJFWSA-N 1 2 314.393 0.745 50 0 DCAALO C[C@H](C[NH+]1CCN(c2ccccc2)CC1)NC(=O)c1cnn[nH]1 ZINC000096423778 395753267 /nfs/dbraw/zinc/75/32/67/395753267.db2.gz FLXLTAOISMBWLK-CYBMUJFWSA-N 1 2 314.393 0.745 50 0 DCAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1cccc(-n3cnnn3)c1)C2 ZINC000097198108 395755678 /nfs/dbraw/zinc/75/56/78/395755678.db2.gz LFDMRTAHXLOIML-CYBMUJFWSA-N 1 2 323.360 0.912 50 0 DCAALO CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCn2cc[nH+]c2C1 ZINC000097201429 395756002 /nfs/dbraw/zinc/75/60/02/395756002.db2.gz GNFFKGBQPTUVFH-AWEZNQCLSA-N 1 2 313.361 0.896 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cn2nc(Cl)ccc2n1 ZINC000097938909 395761368 /nfs/dbraw/zinc/76/13/68/395761368.db2.gz ZSNHFSJPZCOYQX-UHFFFAOYSA-N 1 2 309.757 0.445 50 0 DCAALO CC1(C)NC(=O)N(CCN2CC[NH+](Cc3ccco3)CC2)C1=O ZINC000045736350 395765592 /nfs/dbraw/zinc/76/55/92/395765592.db2.gz YADSHGKXDYSBHM-UHFFFAOYSA-N 1 2 320.393 0.728 50 0 DCAALO CC1(C)NC(=O)N(CC[NH+]2CCN(Cc3ccco3)CC2)C1=O ZINC000045736350 395765594 /nfs/dbraw/zinc/76/55/94/395765594.db2.gz YADSHGKXDYSBHM-UHFFFAOYSA-N 1 2 320.393 0.728 50 0 DCAALO O=c1c(=O)c(NCc2ccncc2)c1NCCCn1cc[nH+]c1 ZINC000101692177 395766461 /nfs/dbraw/zinc/76/64/61/395766461.db2.gz OXTWIKRDSAQFDH-UHFFFAOYSA-N 1 2 311.345 0.988 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)c1cccnc1N1CCOCC1 ZINC000048129116 395808394 /nfs/dbraw/zinc/80/83/94/395808394.db2.gz TVHLUWRRQLWFKB-CYBMUJFWSA-N 1 2 315.377 0.933 50 0 DCAALO COc1ccc(NC(=O)NCCC[N@@H+]2CCNC(=O)C2)cc1 ZINC000271179307 395844355 /nfs/dbraw/zinc/84/43/55/395844355.db2.gz YOKFBRPNQJYOBB-UHFFFAOYSA-N 1 2 306.366 0.639 50 0 DCAALO COc1ccc(NC(=O)NCCC[N@H+]2CCNC(=O)C2)cc1 ZINC000271179307 395844356 /nfs/dbraw/zinc/84/43/56/395844356.db2.gz YOKFBRPNQJYOBB-UHFFFAOYSA-N 1 2 306.366 0.639 50 0 DCAALO Cc1cn(CC(=O)NCc2c[nH+]cn2CC(C)C)c(=O)[nH]c1=O ZINC000223668573 395856080 /nfs/dbraw/zinc/85/60/80/395856080.db2.gz ARAQUJBTJLKBTA-UHFFFAOYSA-N 1 2 319.365 0.014 50 0 DCAALO CCOC(=O)[C@H]1CCC[N@H+](Cc2nc3c(cnn3C)c(=O)[nH]2)C1 ZINC000054417623 395899576 /nfs/dbraw/zinc/89/95/76/395899576.db2.gz SVHZBZRAFGGLTQ-JTQLQIEISA-N 1 2 319.365 0.432 50 0 DCAALO CCOC(=O)[C@H]1CCC[N@@H+](Cc2nc3c(cnn3C)c(=O)[nH]2)C1 ZINC000054417623 395899579 /nfs/dbraw/zinc/89/95/79/395899579.db2.gz SVHZBZRAFGGLTQ-JTQLQIEISA-N 1 2 319.365 0.432 50 0 DCAALO C[N@H+](CC(=O)NCCN1CCCOC1=O)Cc1ccncc1 ZINC000244811546 395925398 /nfs/dbraw/zinc/92/53/98/395925398.db2.gz SGOWNSXVZUWMMQ-UHFFFAOYSA-N 1 2 306.366 0.472 50 0 DCAALO C[N@@H+](CC(=O)NCCN1CCCOC1=O)Cc1ccncc1 ZINC000244811546 395925400 /nfs/dbraw/zinc/92/54/00/395925400.db2.gz SGOWNSXVZUWMMQ-UHFFFAOYSA-N 1 2 306.366 0.472 50 0 DCAALO O[C@H](C[N@@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)cc1 ZINC000229498692 395874576 /nfs/dbraw/zinc/87/45/76/395874576.db2.gz UNETVDKQPLZTRC-HUUCEWRRSA-N 1 2 306.341 0.852 50 0 DCAALO O[C@H](C[N@H+]1CCO[C@@H](Cn2cncn2)C1)c1ccc(F)cc1 ZINC000229498692 395874578 /nfs/dbraw/zinc/87/45/78/395874578.db2.gz UNETVDKQPLZTRC-HUUCEWRRSA-N 1 2 306.341 0.852 50 0 DCAALO Cc1cc(NC(=O)C[NH+]2CCC(N3CCNC3=O)CC2)on1 ZINC000053283578 395879825 /nfs/dbraw/zinc/87/98/25/395879825.db2.gz JYNWWVIXZVWKDA-UHFFFAOYSA-N 1 2 307.354 0.411 50 0 DCAALO CCOc1ccc(C(=O)N2CCC[N@H+](CC(=O)NC)CC2)cn1 ZINC000058341234 395953326 /nfs/dbraw/zinc/95/33/26/395953326.db2.gz YHRVDODTCWHFPL-UHFFFAOYSA-N 1 2 320.393 0.374 50 0 DCAALO CCOc1ccc(C(=O)N2CCC[N@@H+](CC(=O)NC)CC2)cn1 ZINC000058341234 395953328 /nfs/dbraw/zinc/95/33/28/395953328.db2.gz YHRVDODTCWHFPL-UHFFFAOYSA-N 1 2 320.393 0.374 50 0 DCAALO CN(CCc1cn[nH]c1)c1cc(N2CCOCC2)nc(N)[nH+]1 ZINC000067587690 396028516 /nfs/dbraw/zinc/02/85/16/396028516.db2.gz QPSITMUDIZMHBD-UHFFFAOYSA-N 1 2 303.370 0.297 50 0 DCAALO CN(CCc1cn[nH]c1)c1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000067587690 396028517 /nfs/dbraw/zinc/02/85/17/396028517.db2.gz QPSITMUDIZMHBD-UHFFFAOYSA-N 1 2 303.370 0.297 50 0 DCAALO CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)Nc1cnc2n1CCCC2 ZINC000067771224 396033413 /nfs/dbraw/zinc/03/34/13/396033413.db2.gz IBXROHTZWKAFCD-GFCCVEGCSA-N 1 2 319.409 0.757 50 0 DCAALO CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)Nc1cnc2n1CCCC2 ZINC000067771224 396033414 /nfs/dbraw/zinc/03/34/14/396033414.db2.gz IBXROHTZWKAFCD-GFCCVEGCSA-N 1 2 319.409 0.757 50 0 DCAALO CCc1ncc2c(n1)CN(C(=O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C2 ZINC000067954608 396040285 /nfs/dbraw/zinc/04/02/85/396040285.db2.gz KQCIWUHYIJMQLJ-TXEJJXNPSA-N 1 2 304.394 0.990 50 0 DCAALO CCc1ncc2c(n1)CN(C(=O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C2 ZINC000067954608 396040288 /nfs/dbraw/zinc/04/02/88/396040288.db2.gz KQCIWUHYIJMQLJ-TXEJJXNPSA-N 1 2 304.394 0.990 50 0 DCAALO CN(C)S(=O)(=O)CCC[N@H+](C)Cc1nc(C2CC2)no1 ZINC000252489404 396020719 /nfs/dbraw/zinc/02/07/19/396020719.db2.gz JQIKPDMBLKMQHJ-UHFFFAOYSA-N 1 2 302.400 0.660 50 0 DCAALO CN(C)S(=O)(=O)CCC[N@@H+](C)Cc1nc(C2CC2)no1 ZINC000252489404 396020721 /nfs/dbraw/zinc/02/07/21/396020721.db2.gz JQIKPDMBLKMQHJ-UHFFFAOYSA-N 1 2 302.400 0.660 50 0 DCAALO Cc1nc(CN2CCC[N@H+](CCCS(C)(=O)=O)CC2)no1 ZINC000069652963 396086091 /nfs/dbraw/zinc/08/60/91/396086091.db2.gz BCJUIPVJSCGNHB-UHFFFAOYSA-N 1 2 316.427 0.320 50 0 DCAALO Cc1nc(CN2CCC[N@@H+](CCCS(C)(=O)=O)CC2)no1 ZINC000069652963 396086094 /nfs/dbraw/zinc/08/60/94/396086094.db2.gz BCJUIPVJSCGNHB-UHFFFAOYSA-N 1 2 316.427 0.320 50 0 DCAALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2ccccc2OC)CC1 ZINC000069739938 396088832 /nfs/dbraw/zinc/08/88/32/396088832.db2.gz JWPSKYUVWXRBII-AWEZNQCLSA-N 1 2 322.405 0.850 50 0 DCAALO CN(C)C(=O)c1cnc(N2CC[NH+](CCO)CC2)c(Cl)c1 ZINC000069780189 396090090 /nfs/dbraw/zinc/09/00/90/396090090.db2.gz YDMQYCDEABADJX-UHFFFAOYSA-N 1 2 312.801 0.551 50 0 DCAALO c1ncn(C[C@H]2C[N@H+](Cc3cccc4c3OCCO4)CCO2)n1 ZINC000070006346 396096834 /nfs/dbraw/zinc/09/68/34/396096834.db2.gz SGAPFOUWZBNXTO-CQSZACIVSA-N 1 2 316.361 0.950 50 0 DCAALO c1ncn(C[C@H]2C[N@@H+](Cc3cccc4c3OCCO4)CCO2)n1 ZINC000070006346 396096839 /nfs/dbraw/zinc/09/68/39/396096839.db2.gz SGAPFOUWZBNXTO-CQSZACIVSA-N 1 2 316.361 0.950 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cccc(-c2ncon2)c1 ZINC000072293085 396129709 /nfs/dbraw/zinc/12/97/09/396129709.db2.gz MJRFDDRRJAJGAJ-UHFFFAOYSA-N 1 2 302.334 0.799 50 0 DCAALO C[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)CCCn2cc[nH+]c2)CC1 ZINC000072297613 396130688 /nfs/dbraw/zinc/13/06/88/396130688.db2.gz JMBMPNDOLWELNT-KGLIPLIRSA-N 1 2 304.394 0.990 50 0 DCAALO C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)CCCn2cc[nH+]c2)CC1 ZINC000072297614 396130710 /nfs/dbraw/zinc/13/07/10/396130710.db2.gz JMBMPNDOLWELNT-KBPBESRZSA-N 1 2 304.394 0.990 50 0 DCAALO C[C@H](C(=O)NC[C@H]1CCCO1)[N@@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000069454651 396078946 /nfs/dbraw/zinc/07/89/46/396078946.db2.gz OABFTOLERHWVQJ-KFWWJZLASA-N 1 2 322.409 0.268 50 0 DCAALO C[C@H](C(=O)NC[C@H]1CCCO1)[N@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000069454651 396078949 /nfs/dbraw/zinc/07/89/49/396078949.db2.gz OABFTOLERHWVQJ-KFWWJZLASA-N 1 2 322.409 0.268 50 0 DCAALO Cc1ncc2c(n1)C[N@H+](C[C@@H](O)CN1C[C@@H](C)O[C@@H](C)C1)CC2 ZINC000069492723 396080628 /nfs/dbraw/zinc/08/06/28/396080628.db2.gz MMOWEBQMCXWBDY-DVOMOZLQSA-N 1 2 320.437 0.613 50 0 DCAALO Cc1ncc2c(n1)C[N@@H+](C[C@@H](O)CN1C[C@@H](C)O[C@@H](C)C1)CC2 ZINC000069492723 396080631 /nfs/dbraw/zinc/08/06/31/396080631.db2.gz MMOWEBQMCXWBDY-DVOMOZLQSA-N 1 2 320.437 0.613 50 0 DCAALO CN(C(=O)C[NH+]1CCN([C@H]2CCOC2=O)CC1)C1CCCCC1 ZINC000069560666 396083046 /nfs/dbraw/zinc/08/30/46/396083046.db2.gz BGZQFIFBHIKKDO-HNNXBMFYSA-N 1 2 323.437 0.711 50 0 DCAALO COc1ncccc1CN1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC000176454483 396155694 /nfs/dbraw/zinc/15/56/94/396155694.db2.gz SFHNYWLFDZINMC-ZDUSSCGKSA-N 1 2 318.421 0.875 50 0 DCAALO CCN1N=C(C(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)CCC1=O ZINC000076052003 396194570 /nfs/dbraw/zinc/19/45/70/396194570.db2.gz DZOQGKGAKOPFEK-OCCSQVGLSA-N 1 2 322.409 0.164 50 0 DCAALO CCN1N=C(C(=O)N2C[C@@H](C)[C@H]([NH+]3CCOCC3)C2)CCC1=O ZINC000076051994 396194661 /nfs/dbraw/zinc/19/46/61/396194661.db2.gz DZOQGKGAKOPFEK-TZMCWYRMSA-N 1 2 322.409 0.164 50 0 DCAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[N@H+](C)C2CCS(=O)(=O)CC2)C1 ZINC000079470059 396265002 /nfs/dbraw/zinc/26/50/02/396265002.db2.gz KJNSYVNGJSSWOS-CHWSQXEVSA-N 1 2 316.467 1.000 50 0 DCAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[N@@H+](C)C2CCS(=O)(=O)CC2)C1 ZINC000079470059 396265003 /nfs/dbraw/zinc/26/50/03/396265003.db2.gz KJNSYVNGJSSWOS-CHWSQXEVSA-N 1 2 316.467 1.000 50 0 DCAALO CCn1ccnc1[C@@H]1CCCC[N@@H+]1CCN1C(=O)CNC1=O ZINC000280939443 396230478 /nfs/dbraw/zinc/23/04/78/396230478.db2.gz HSGBSIDZJLHIJS-LBPRGKRZSA-N 1 2 305.382 0.982 50 0 DCAALO CCn1ccnc1[C@@H]1CCCC[N@H+]1CCN1C(=O)CNC1=O ZINC000280939443 396230480 /nfs/dbraw/zinc/23/04/80/396230480.db2.gz HSGBSIDZJLHIJS-LBPRGKRZSA-N 1 2 305.382 0.982 50 0 DCAALO CCN(CC)c1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000000042138 415125747 /nfs/dbraw/zinc/12/57/47/415125747.db2.gz REQWJGFAZPQXCB-UHFFFAOYSA-N 1 2 322.413 0.391 50 0 DCAALO CCN(CC)c1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000000042138 415125753 /nfs/dbraw/zinc/12/57/53/415125753.db2.gz REQWJGFAZPQXCB-UHFFFAOYSA-N 1 2 322.413 0.391 50 0 DCAALO O[C@H](CNCc1cnn(-c2ccccc2)n1)C[NH+]1CCOCC1 ZINC000008756552 415144358 /nfs/dbraw/zinc/14/43/58/415144358.db2.gz NEPKQZHHQQHRFZ-MRXNPFEDSA-N 1 2 317.393 0.050 50 0 DCAALO CC(C)C[N@@H+]1CCO[C@H](CNS(=O)(=O)N2CCCCC2)C1 ZINC000026958770 415167933 /nfs/dbraw/zinc/16/79/33/415167933.db2.gz OWKPQQPMRUANPO-CQSZACIVSA-N 1 2 319.471 0.664 50 0 DCAALO CC(C)C[N@H+]1CCO[C@H](CNS(=O)(=O)N2CCCCC2)C1 ZINC000026958770 415167945 /nfs/dbraw/zinc/16/79/45/415167945.db2.gz OWKPQQPMRUANPO-CQSZACIVSA-N 1 2 319.471 0.664 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)c1cccc(N2CCNC2=O)c1 ZINC000040527868 415198313 /nfs/dbraw/zinc/19/83/13/415198313.db2.gz ISQNLJOXHFJYIZ-UHFFFAOYSA-N 1 2 318.377 0.278 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1cc2ccccc2[nH]c1=O ZINC000044940547 415234342 /nfs/dbraw/zinc/23/43/42/415234342.db2.gz QDTMFDZDUUEFQF-GFCCVEGCSA-N 1 2 315.373 0.979 50 0 DCAALO CC(C)N1C[C@H](C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1=O ZINC000046194777 415255277 /nfs/dbraw/zinc/25/52/77/415255277.db2.gz FTJRBIRWJFGBDZ-MGPQQGTHSA-N 1 2 311.426 0.469 50 0 DCAALO O=C(NCC[NH+]1CCOCC1)C1CCN(C(=O)C2CC2)CC1 ZINC000048090301 415281645 /nfs/dbraw/zinc/28/16/45/415281645.db2.gz ODUWPPOPEYLIQO-UHFFFAOYSA-N 1 2 309.410 0.083 50 0 DCAALO CN1CC[C@H](C(=O)N2CC[NH+](Cc3ccncc3)CC2)CC1=O ZINC000044381942 415220729 /nfs/dbraw/zinc/22/07/29/415220729.db2.gz VBFVROUGCBVOBL-HNNXBMFYSA-N 1 2 316.405 0.594 50 0 DCAALO CC(C)Oc1ccc(C(=O)N2CCC[N@H+](CC(N)=O)CC2)cn1 ZINC000071829290 415409041 /nfs/dbraw/zinc/40/90/41/415409041.db2.gz JHRXBEHSTIIKKW-UHFFFAOYSA-N 1 2 320.393 0.502 50 0 DCAALO CC(C)Oc1ccc(C(=O)N2CCC[N@@H+](CC(N)=O)CC2)cn1 ZINC000071829290 415409045 /nfs/dbraw/zinc/40/90/45/415409045.db2.gz JHRXBEHSTIIKKW-UHFFFAOYSA-N 1 2 320.393 0.502 50 0 DCAALO CCCCn1nnnc1C[N@@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000072302422 415412902 /nfs/dbraw/zinc/41/29/02/415412902.db2.gz WSALIQWFERQAGU-UHFFFAOYSA-N 1 2 303.370 0.125 50 0 DCAALO CCCCn1nnnc1C[N@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000072302422 415412908 /nfs/dbraw/zinc/41/29/08/415412908.db2.gz WSALIQWFERQAGU-UHFFFAOYSA-N 1 2 303.370 0.125 50 0 DCAALO CCOC(=O)c1[nH]c(=O)[nH]c1C[N@H+]1[C@@H]2CC[C@H]1CN(C)C(=O)C2 ZINC000067679237 415387189 /nfs/dbraw/zinc/38/71/89/415387189.db2.gz VGNSWQOQGLEELQ-ZJUUUORDSA-N 1 2 322.365 0.075 50 0 DCAALO CCOC(=O)c1[nH]c(=O)[nH]c1C[N@@H+]1[C@@H]2CC[C@H]1CN(C)C(=O)C2 ZINC000067679237 415387198 /nfs/dbraw/zinc/38/71/98/415387198.db2.gz VGNSWQOQGLEELQ-ZJUUUORDSA-N 1 2 322.365 0.075 50 0 DCAALO CCc1cnc(N2CC[NH+](CC(=O)N3CCCC3)CC2)nc1 ZINC000095357159 415553609 /nfs/dbraw/zinc/55/36/09/415553609.db2.gz HHDPBMYRUWNEDP-UHFFFAOYSA-N 1 2 303.410 0.783 50 0 DCAALO CN1CCC[C@@H]([NH+]2CCN(C(=O)c3ccc(O)cc3)CC2)C1=O ZINC000095995308 415569630 /nfs/dbraw/zinc/56/96/30/415569630.db2.gz IDJIBYGRHWNEDH-OAHLLOKOSA-N 1 2 317.389 0.771 50 0 DCAALO COCCc1noc(C[N@@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1 ZINC000299762192 416064328 /nfs/dbraw/zinc/06/43/28/416064328.db2.gz LWTRBWYZJPJOHH-RYUDHWBXSA-N 1 2 320.353 0.196 50 0 DCAALO COCCc1noc(C[N@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1 ZINC000299762192 416064332 /nfs/dbraw/zinc/06/43/32/416064332.db2.gz LWTRBWYZJPJOHH-RYUDHWBXSA-N 1 2 320.353 0.196 50 0 DCAALO C[C@@H]1C[N@@H+](CC(=O)NCc2cnc3cnccn23)C[C@H](C)O1 ZINC000299775596 416067287 /nfs/dbraw/zinc/06/72/87/416067287.db2.gz FHEDVIXSPKHNMN-TXEJJXNPSA-N 1 2 303.366 0.455 50 0 DCAALO C[C@@H]1C[N@H+](CC(=O)NCc2cnc3cnccn23)C[C@H](C)O1 ZINC000299775596 416067291 /nfs/dbraw/zinc/06/72/91/416067291.db2.gz FHEDVIXSPKHNMN-TXEJJXNPSA-N 1 2 303.366 0.455 50 0 DCAALO CN(C)c1ncc(C[N@@H+]2CCC[C@H](CS(C)(=O)=O)C2)cn1 ZINC000216266584 416327589 /nfs/dbraw/zinc/32/75/89/416327589.db2.gz PTBOVIBHUXQYIU-LBPRGKRZSA-N 1 2 312.439 0.799 50 0 DCAALO CN(C)c1ncc(C[N@H+]2CCC[C@H](CS(C)(=O)=O)C2)cn1 ZINC000216266584 416327590 /nfs/dbraw/zinc/32/75/90/416327590.db2.gz PTBOVIBHUXQYIU-LBPRGKRZSA-N 1 2 312.439 0.799 50 0 DCAALO CC[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000244691727 416330759 /nfs/dbraw/zinc/33/07/59/416330759.db2.gz JICVCAZDTRQKKC-ZDUSSCGKSA-N 1 2 306.414 0.764 50 0 DCAALO Cn1ccc(NC(=O)C[N@@H+]2CCCN(c3ncccn3)CC2)n1 ZINC000244724366 416330823 /nfs/dbraw/zinc/33/08/23/416330823.db2.gz MSQDHPPLTOPLHF-UHFFFAOYSA-N 1 2 315.381 0.361 50 0 DCAALO Cn1ccc(NC(=O)C[N@H+]2CCCN(c3ncccn3)CC2)n1 ZINC000244724366 416330824 /nfs/dbraw/zinc/33/08/24/416330824.db2.gz MSQDHPPLTOPLHF-UHFFFAOYSA-N 1 2 315.381 0.361 50 0 DCAALO COc1c[nH]c(C[NH+]2CCN(c3ncccn3)CC2)cc1=O ZINC000244724632 416330989 /nfs/dbraw/zinc/33/09/89/416330989.db2.gz MXSHYYRUVPDPAH-UHFFFAOYSA-N 1 2 301.350 0.908 50 0 DCAALO COCc1nc(NCCc2c[nH]c[nH+]2)cc([C@@H]2CCOC2)n1 ZINC000426534092 416776071 /nfs/dbraw/zinc/77/60/71/416776071.db2.gz RWWYZVLZHZILLZ-LLVKDONJSA-N 1 2 303.366 1.505 50 0 DCAALO COCc1nc(NCCc2c[nH+]c[nH]2)cc([C@@H]2CCOC2)n1 ZINC000426534092 416776078 /nfs/dbraw/zinc/77/60/78/416776078.db2.gz RWWYZVLZHZILLZ-LLVKDONJSA-N 1 2 303.366 1.505 50 0 DCAALO CCn1cc[nH+]c1CN1CCCN(C(=O)c2ccnn2C)CC1 ZINC000069626791 276716754 /nfs/dbraw/zinc/71/67/54/276716754.db2.gz VECYWTQGNGLBIH-UHFFFAOYSA-N 1 2 316.409 0.985 50 0 DCAALO CS(=O)(=O)N[C@H]1CC[N@@H+]([C@@H]2CCc3ccccc3NC2=O)C1 ZINC000192029937 278114556 /nfs/dbraw/zinc/11/45/56/278114556.db2.gz WNACEIQICXNXKR-GXTWGEPZSA-N 1 2 323.418 0.563 50 0 DCAALO CS(=O)(=O)N[C@H]1CC[N@H+]([C@@H]2CCc3ccccc3NC2=O)C1 ZINC000192029937 278114559 /nfs/dbraw/zinc/11/45/59/278114559.db2.gz WNACEIQICXNXKR-GXTWGEPZSA-N 1 2 323.418 0.563 50 0 DCAALO CC[N@H+](CC(=O)N1CCOc2ccccc21)[C@H]1COC[C@@H]1O ZINC000244748746 279051485 /nfs/dbraw/zinc/05/14/85/279051485.db2.gz ONLIRGMLKDYDOP-KBPBESRZSA-N 1 2 306.362 0.494 50 0 DCAALO CC[N@@H+](CC(=O)N1CCOc2ccccc21)[C@H]1COC[C@@H]1O ZINC000244748746 279051486 /nfs/dbraw/zinc/05/14/86/279051486.db2.gz ONLIRGMLKDYDOP-KBPBESRZSA-N 1 2 306.362 0.494 50 0 DCAALO C[C@H](C(N)=O)[N@@H+]1CCCn2nc(CCC(=O)NC3CC3)cc2C1 ZINC000082099667 289393643 /nfs/dbraw/zinc/39/36/43/289393643.db2.gz NEISSYHWOIXJJE-LLVKDONJSA-N 1 2 319.409 0.174 50 0 DCAALO C[C@H](C(N)=O)[N@H+]1CCCn2nc(CCC(=O)NC3CC3)cc2C1 ZINC000082099667 289393644 /nfs/dbraw/zinc/39/36/44/289393644.db2.gz NEISSYHWOIXJJE-LLVKDONJSA-N 1 2 319.409 0.174 50 0 DCAALO O=C(CCc1cc(=O)[nH]o1)N[C@@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244816977 303591000 /nfs/dbraw/zinc/59/10/00/303591000.db2.gz SSBLCXQWPJJGNW-XHBSWPGZSA-N 1 2 323.393 0.568 50 0 DCAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)[C@H]1CCCc2sccc21 ZINC000095442303 303801361 /nfs/dbraw/zinc/80/13/61/303801361.db2.gz ZGCWALOTDZFAIU-JSGCOSHPSA-N 1 2 324.446 0.977 50 0 DCAALO Cc1cc2nc(C(=O)NC[C@H]3C[N@H+](C)CCO3)cc(C)n2n1 ZINC000534578912 334288686 /nfs/dbraw/zinc/28/86/86/334288686.db2.gz PFJUMCDWOAHTFQ-LBPRGKRZSA-N 1 2 303.366 0.407 50 0 DCAALO Cc1cc2nc(C(=O)NC[C@H]3C[N@@H+](C)CCO3)cc(C)n2n1 ZINC000534578912 334288687 /nfs/dbraw/zinc/28/86/87/334288687.db2.gz PFJUMCDWOAHTFQ-LBPRGKRZSA-N 1 2 303.366 0.407 50 0 DCAALO COCCOCC[NH+]1CCN(C(=O)c2cc(C)sn2)CC1 ZINC000585090597 546303511 /nfs/dbraw/zinc/30/35/11/546303511.db2.gz UMPYNCPMBWIRJD-UHFFFAOYSA-N 1 2 313.423 0.872 50 0 DCAALO CC[NH+]1CCN(CC(=O)N2CCC(c3nc[nH]n3)CC2)CC1 ZINC000670459208 547098115 /nfs/dbraw/zinc/09/81/15/547098115.db2.gz QSJQIFVBAIVXDK-UHFFFAOYSA-N 1 2 306.414 0.148 50 0 DCAALO CCc1noc(C[NH+]2CCC(CNC(=O)[C@H]3CCOC3)CC2)n1 ZINC000952970134 685599105 /nfs/dbraw/zinc/59/91/05/685599105.db2.gz LHHVHALPJZGPMK-ZDUSSCGKSA-N 1 2 322.409 0.997 50 0 DCAALO NC(=O)C[N@@H+]1CCC=C(CCNS(=O)(=O)c2ccccc2)C1 ZINC000065409384 685064102 /nfs/dbraw/zinc/06/41/02/685064102.db2.gz VGWJOHQCHCYFBK-UHFFFAOYSA-N 1 2 323.418 0.472 50 0 DCAALO NC(=O)C[N@H+]1CCC=C(CCNS(=O)(=O)c2ccccc2)C1 ZINC000065409384 685064108 /nfs/dbraw/zinc/06/41/08/685064108.db2.gz VGWJOHQCHCYFBK-UHFFFAOYSA-N 1 2 323.418 0.472 50 0 DCAALO COc1ccc(C(=O)[O-])cc1C[N@@H+]1C[C@H]2C[NH2+]C[C@]2(CO)C1 ZINC001772710904 1157848138 /nfs/dbraw/zinc/84/81/38/1157848138.db2.gz UMKOOUMUMHWSBQ-CZUORRHYSA-N 1 2 306.362 0.407 50 0 DCAALO COc1ccc(C(=O)[O-])cc1C[N@H+]1C[C@H]2C[NH2+]C[C@]2(CO)C1 ZINC001772710904 1157848144 /nfs/dbraw/zinc/84/81/44/1157848144.db2.gz UMKOOUMUMHWSBQ-CZUORRHYSA-N 1 2 306.362 0.407 50 0 DCAALO COCCOC1CC[NH+](CC(=O)Nc2cn(C)nc2C)CC1 ZINC001704355044 1179984749 /nfs/dbraw/zinc/98/47/49/1179984749.db2.gz LBDOFPWFVKYTDB-UHFFFAOYSA-N 1 2 310.398 0.794 50 0 DCAALO CC[C@H](NS(=O)(=O)N1CC[NH+](C)CC1)c1cccc(C)n1 ZINC000822658642 758202784 /nfs/dbraw/zinc/20/27/84/758202784.db2.gz HRSPPIBVSGLUAR-ZDUSSCGKSA-N 1 2 312.439 0.923 50 0 DCAALO CN(CCCC[NH+]1CCOCC1)S(=O)(=O)N1CCCC1 ZINC000823724776 758268024 /nfs/dbraw/zinc/26/80/24/758268024.db2.gz FXRQYOXAMYGNOR-UHFFFAOYSA-N 1 2 305.444 0.371 50 0 DCAALO C[NH+]1CCN(c2ccc(-c3nnc(CC(N)=O)[nH]3)cc2)CC1 ZINC000823792778 758275200 /nfs/dbraw/zinc/27/52/00/758275200.db2.gz USFPSHLRMSOJCI-UHFFFAOYSA-N 1 2 300.366 0.251 50 0 DCAALO CCn1cc(S(=O)(=O)NCc2c[nH+]cn2CCOC)cn1 ZINC000824466125 758774536 /nfs/dbraw/zinc/77/45/36/758774536.db2.gz LKBRCZHBTAKPAG-UHFFFAOYSA-N 1 2 313.383 0.224 50 0 DCAALO CN1C(=O)N=NC1CCNc1cc(N2CCCCC2)nc[nH+]1 ZINC001506399620 1017255917 /nfs/dbraw/zinc/25/59/17/1017255917.db2.gz PCHKXPOYDPNQTJ-UHFFFAOYSA-N 1 2 303.370 0.956 50 0 DCAALO CN1C(=O)N=NC1CCNc1cc(N2CCCCC2)[nH+]cn1 ZINC001506399620 1017255923 /nfs/dbraw/zinc/25/59/23/1017255923.db2.gz PCHKXPOYDPNQTJ-UHFFFAOYSA-N 1 2 303.370 0.956 50 0 DCAALO Cc1ccc(-c2noc(C3CC[NH+](CC(N)=O)CC3)n2)nn1 ZINC000082157102 192362707 /nfs/dbraw/zinc/36/27/07/192362707.db2.gz BKYBINIGMVOVRN-UHFFFAOYSA-N 1 2 302.338 0.500 50 0 DCAALO CNC(=O)[C@H]1CCC[C@@H]1NC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000095451866 185369171 /nfs/dbraw/zinc/36/91/71/185369171.db2.gz KSJHMKIFSAIGHW-STQMWFEESA-N 1 2 313.361 0.912 50 0 DCAALO CNC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000095451868 185369298 /nfs/dbraw/zinc/36/92/98/185369298.db2.gz KSJHMKIFSAIGHW-QWHCGFSZSA-N 1 2 313.361 0.912 50 0 DCAALO CCc1[nH]c(C(=O)N2CC[NH+](CCO)CC2)c(C)c1C(=O)OC ZINC000097044648 185402329 /nfs/dbraw/zinc/40/23/29/185402329.db2.gz NZTAMCUMASKQFU-UHFFFAOYSA-N 1 2 323.393 0.422 50 0 DCAALO C[C@H](NC(=O)N1C[C@@H]([NH+]2CCOCC2)C[C@H]1C)c1cn[nH]c1 ZINC000286770814 219157404 /nfs/dbraw/zinc/15/74/04/219157404.db2.gz QCUSJWVHNMIKNQ-DYEKYZERSA-N 1 2 307.398 0.975 50 0 DCAALO Cn1cc[nH+]c1CN1CCN(Cc2nc(C3CC3)no2)CC1 ZINC000069442884 190802643 /nfs/dbraw/zinc/80/26/43/190802643.db2.gz GYHSDLDQTLMBMI-UHFFFAOYSA-N 1 2 302.382 0.998 50 0 DCAALO Cc1nn2c(nc(C[N@H+]3CC[C@@]4(CN(C)C(=O)O4)C3)cc2=O)[nH]1 ZINC000072168371 191066101 /nfs/dbraw/zinc/06/61/01/191066101.db2.gz JZGFOBQVENORNV-CQSZACIVSA-N 1 2 318.337 0.165 50 0 DCAALO Cc1nn2c(nc(C[N@@H+]3CC[C@@]4(CN(C)C(=O)O4)C3)cc2=O)[nH]1 ZINC000072168371 191066103 /nfs/dbraw/zinc/06/61/03/191066103.db2.gz JZGFOBQVENORNV-CQSZACIVSA-N 1 2 318.337 0.165 50 0 DCAALO C[N@H+](CC(=O)N1CCC[C@@](O)(CO)CC1)Cc1ccccc1F ZINC000072167183 191066400 /nfs/dbraw/zinc/06/64/00/191066400.db2.gz SSNNUDULPMKSCF-KRWDZBQOSA-N 1 2 324.396 0.993 50 0 DCAALO C[N@@H+](CC(=O)N1CCC[C@@](O)(CO)CC1)Cc1ccccc1F ZINC000072167183 191066403 /nfs/dbraw/zinc/06/64/03/191066403.db2.gz SSNNUDULPMKSCF-KRWDZBQOSA-N 1 2 324.396 0.993 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1 ZINC000072174342 191071297 /nfs/dbraw/zinc/07/12/97/191071297.db2.gz FERGKEOGGAXBIT-ZDUSSCGKSA-N 1 2 305.378 0.440 50 0 DCAALO CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1 ZINC000072174342 191071300 /nfs/dbraw/zinc/07/13/00/191071300.db2.gz FERGKEOGGAXBIT-ZDUSSCGKSA-N 1 2 305.378 0.440 50 0 DCAALO CCCS(=O)(=O)[C@@H](C)C(=O)N[C@H]1CCc2[nH+]c(C)cn2C1 ZINC000072279109 191099624 /nfs/dbraw/zinc/09/96/24/191099624.db2.gz IWGXCURBXBIFGP-RYUDHWBXSA-N 1 2 313.423 0.836 50 0 DCAALO CC(=O)c1cccc(OC[C@H](O)C[N@@H+]2CCC[C@@H]2C(N)=O)c1 ZINC000072319286 191120754 /nfs/dbraw/zinc/12/07/54/191120754.db2.gz HLMHICIBRRDPTF-UKRRQHHQSA-N 1 2 306.362 0.579 50 0 DCAALO CC(=O)c1cccc(OC[C@H](O)C[N@H+]2CCC[C@@H]2C(N)=O)c1 ZINC000072319286 191120756 /nfs/dbraw/zinc/12/07/56/191120756.db2.gz HLMHICIBRRDPTF-UKRRQHHQSA-N 1 2 306.362 0.579 50 0 DCAALO COCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2c[nH+]c[nH]2)C1 ZINC000072418928 191157672 /nfs/dbraw/zinc/15/76/72/191157672.db2.gz SLLJIULLLCIPDK-GXTWGEPZSA-N 1 2 320.393 0.438 50 0 DCAALO COCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2c[nH]c[nH+]2)C1 ZINC000072418928 191157674 /nfs/dbraw/zinc/15/76/74/191157674.db2.gz SLLJIULLLCIPDK-GXTWGEPZSA-N 1 2 320.393 0.438 50 0 DCAALO O=C(CCn1cnnn1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000072438384 191167487 /nfs/dbraw/zinc/16/74/87/191167487.db2.gz LAWXOJAXIBTXPS-UHFFFAOYSA-N 1 2 318.356 0.547 50 0 DCAALO CCN(CC)C(=O)C[NH+]1CCC(NC(=O)C2CC(=O)C2)CC1 ZINC000566614670 291314849 /nfs/dbraw/zinc/31/48/49/291314849.db2.gz CWJSTSNRPMMRGC-UHFFFAOYSA-N 1 2 309.410 0.415 50 0 DCAALO O=C([O-])[C@@H]1CC2(C[NH2+]1)CCN(C(=O)CCCn1cc[nH+]c1)CC2 ZINC000091476402 193062656 /nfs/dbraw/zinc/06/26/56/193062656.db2.gz DLHXLHDPJHVOLH-ZDUSSCGKSA-N 1 2 320.393 0.719 50 0 DCAALO CS(=O)(=O)NCc1cc2n(n1)CCC[N@H+](Cc1ccoc1)C2 ZINC000091997261 193138062 /nfs/dbraw/zinc/13/80/62/193138062.db2.gz FMSTXGPEGXKQHK-UHFFFAOYSA-N 1 2 324.406 0.931 50 0 DCAALO CS(=O)(=O)NCc1cc2n(n1)CCC[N@@H+](Cc1ccoc1)C2 ZINC000091997261 193138063 /nfs/dbraw/zinc/13/80/63/193138063.db2.gz FMSTXGPEGXKQHK-UHFFFAOYSA-N 1 2 324.406 0.931 50 0 DCAALO CN1C(=O)[C@@H]2C[N@@H+](CCc3ccccc3)CN[C@@H]2N(C)C1=O ZINC000019324467 182116250 /nfs/dbraw/zinc/11/62/50/182116250.db2.gz ZBNKICCIUZBYMP-ZIAGYGMSSA-N 1 2 302.378 0.558 50 0 DCAALO CN1C(=O)[C@@H]2C[N@H+](CCc3ccccc3)CN[C@@H]2N(C)C1=O ZINC000019324467 182116252 /nfs/dbraw/zinc/11/62/52/182116252.db2.gz ZBNKICCIUZBYMP-ZIAGYGMSSA-N 1 2 302.378 0.558 50 0 DCAALO C[NH+]1CCN(C(=S)SCC(=O)Nc2nc[nH]n2)CC1 ZINC000019850366 182157663 /nfs/dbraw/zinc/15/76/63/182157663.db2.gz HDGZIZGAQBSDEE-UHFFFAOYSA-N 1 2 300.413 0.009 50 0 DCAALO CC[C@H](C)[N@@H+]1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1 ZINC000020573680 182234268 /nfs/dbraw/zinc/23/42/68/182234268.db2.gz RDVXPWICKWCMGC-NSHDSACASA-N 1 2 315.377 0.963 50 0 DCAALO CC[C@H](C)[N@H+]1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1 ZINC000020573680 182234271 /nfs/dbraw/zinc/23/42/71/182234271.db2.gz RDVXPWICKWCMGC-NSHDSACASA-N 1 2 315.377 0.963 50 0 DCAALO CC(C)C[C@@H](CNC(=O)c1ccc[n+]([O-])c1)[NH+]1CCOCC1 ZINC000022970147 182344158 /nfs/dbraw/zinc/34/41/58/182344158.db2.gz CPDIWUCIHQGDKB-HNNXBMFYSA-N 1 2 307.394 0.797 50 0 DCAALO CC(=O)N1CCc2cc(C(=O)NCC[NH+]3CCOCC3)ccc21 ZINC000040475697 183073886 /nfs/dbraw/zinc/07/38/86/183073886.db2.gz PWQVMVAKRNVOAA-UHFFFAOYSA-N 1 2 317.389 0.658 50 0 DCAALO C[C@H](Cn1cc[nH+]c1)NC(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000042535926 183282149 /nfs/dbraw/zinc/28/21/49/183282149.db2.gz UCIFARJPQYZYRW-LLVKDONJSA-N 1 2 314.411 0.059 50 0 DCAALO COc1ccc([C@H](O)CNC(=O)NCCn2cc[nH+]c2)cc1 ZINC000043311129 183354245 /nfs/dbraw/zinc/35/42/45/183354245.db2.gz IWKHNGIPVYJRPF-CQSZACIVSA-N 1 2 304.350 0.925 50 0 DCAALO Cc1cc(C(=O)N2CC[NH+](C)CC2)nn1CC(=O)NCC(C)C ZINC000056999879 184024147 /nfs/dbraw/zinc/02/41/47/184024147.db2.gz YUWZPKAGIZNTMJ-UHFFFAOYSA-N 1 2 321.425 0.351 50 0 DCAALO CCCc1noc([C@H](C)N2CC[NH+](CC(=O)N(C)C)CC2)n1 ZINC000058218865 184089830 /nfs/dbraw/zinc/08/98/30/184089830.db2.gz UZOUUVPMFVBNLU-LBPRGKRZSA-N 1 2 309.414 0.789 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)COc2ccccc2OC)C[N@@H+]1C ZINC000065433954 184344085 /nfs/dbraw/zinc/34/40/85/184344085.db2.gz RAUFYVBTACTWLN-NEPJUHHUSA-N 1 2 322.361 0.436 50 0 DCAALO COC(=O)[C@@H]1C[C@@H](NC(=O)COc2ccccc2OC)C[N@H+]1C ZINC000065433954 184344086 /nfs/dbraw/zinc/34/40/86/184344086.db2.gz RAUFYVBTACTWLN-NEPJUHHUSA-N 1 2 322.361 0.436 50 0 DCAALO CN1CC(=O)N2CC[N@H+](C/C=C/c3ccc(F)cc3)C[C@H]2C1=O ZINC000065454303 184347896 /nfs/dbraw/zinc/34/78/96/184347896.db2.gz AYKQJMCQMGOBPO-FAAWYNLUSA-N 1 2 317.364 0.824 50 0 DCAALO CN1CC(=O)N2CC[N@@H+](C/C=C/c3ccc(F)cc3)C[C@H]2C1=O ZINC000065454303 184347898 /nfs/dbraw/zinc/34/78/98/184347898.db2.gz AYKQJMCQMGOBPO-FAAWYNLUSA-N 1 2 317.364 0.824 50 0 DCAALO CC(C)CN1C[C@@H](C(=O)N[C@@H]2CCc3[nH+]ccn3C2)CC1=O ZINC000065463248 184349529 /nfs/dbraw/zinc/34/95/29/184349529.db2.gz WNRFVCLZDNZXLQ-QWHCGFSZSA-N 1 2 304.394 0.819 50 0 DCAALO Cc1cc(NC(=O)CN(C)c2ncnc3c2C[N@H+](C)CC3)no1 ZINC000065478862 184352600 /nfs/dbraw/zinc/35/26/00/184352600.db2.gz AZFNFAUETAUOIO-UHFFFAOYSA-N 1 2 316.365 0.836 50 0 DCAALO Cc1cc(NC(=O)CN(C)c2ncnc3c2C[N@@H+](C)CC3)no1 ZINC000065478862 184352601 /nfs/dbraw/zinc/35/26/01/184352601.db2.gz AZFNFAUETAUOIO-UHFFFAOYSA-N 1 2 316.365 0.836 50 0 DCAALO Cc1ccc(C(=O)N2CC[NH+]([C@H]3COC[C@H]3O)CC2)cc1F ZINC000225846791 256597828 /nfs/dbraw/zinc/59/78/28/256597828.db2.gz ZGYZFDWFRHLCAP-LSDHHAIUSA-N 1 2 308.353 0.652 50 0 DCAALO C[C@@H](C(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1)n1cnnn1 ZINC000524733335 257214179 /nfs/dbraw/zinc/21/41/79/257214179.db2.gz ISZGUWLGGOJGJR-AAEUAGOBSA-N 1 2 311.349 0.873 50 0 DCAALO CCS(=O)(=O)CCN(C)C(=O)NCCCn1cc[nH+]c1 ZINC000426387349 257252400 /nfs/dbraw/zinc/25/24/00/257252400.db2.gz WQXYOOBARCERJV-UHFFFAOYSA-N 1 2 302.400 0.349 50 0 DCAALO CC1CC[NH+](Cc2nnnn2CC(=O)N(C)[C@@H]2CCOC2)CC1 ZINC000011874380 395686991 /nfs/dbraw/zinc/68/69/91/395686991.db2.gz SEVCHLHGWVJKIO-CYBMUJFWSA-N 1 2 322.413 0.152 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@H]1CC[N@H+](Cc2ccon2)C1 ZINC000089718331 395714202 /nfs/dbraw/zinc/71/42/02/395714202.db2.gz FHQNLHPZKSGSHO-ZDUSSCGKSA-N 1 2 305.338 0.989 50 0 DCAALO CC(=O)N(Cc1noc(C)n1)[C@H]1CC[N@@H+](Cc2ccon2)C1 ZINC000089718331 395714204 /nfs/dbraw/zinc/71/42/04/395714204.db2.gz FHQNLHPZKSGSHO-ZDUSSCGKSA-N 1 2 305.338 0.989 50 0 DCAALO C[C@@H]1C[N@@H+](CCNC(=O)NCCCn2cncn2)C[C@H](C)O1 ZINC000089936666 395717212 /nfs/dbraw/zinc/71/72/12/395717212.db2.gz PDEDCYSBPDVJAA-BETUJISGSA-N 1 2 310.402 0.077 50 0 DCAALO C[C@@H]1C[N@H+](CCNC(=O)NCCCn2cncn2)C[C@H](C)O1 ZINC000089936666 395717216 /nfs/dbraw/zinc/71/72/16/395717216.db2.gz PDEDCYSBPDVJAA-BETUJISGSA-N 1 2 310.402 0.077 50 0 DCAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)NC[C@@H]1CCCO1 ZINC000027333286 395694869 /nfs/dbraw/zinc/69/48/69/395694869.db2.gz ZCYJSXOQXAVRAV-AWEZNQCLSA-N 1 2 320.393 0.896 50 0 DCAALO O=C(NC[C@@H](O)C[NH+]1CCOCC1)[C@@H]1CCCc2sccc21 ZINC000095442304 395741137 /nfs/dbraw/zinc/74/11/37/395741137.db2.gz ZGCWALOTDZFAIU-TZMCWYRMSA-N 1 2 324.446 0.977 50 0 DCAALO O=C(NC[C@@H](O)C[NH+]1CCOCC1)[C@H]1CCCc2sccc21 ZINC000095442305 395741189 /nfs/dbraw/zinc/74/11/89/395741189.db2.gz ZGCWALOTDZFAIU-OCCSQVGLSA-N 1 2 324.446 0.977 50 0 DCAALO COC[C@H](NC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C)c1ccco1 ZINC000096446131 395753198 /nfs/dbraw/zinc/75/31/98/395753198.db2.gz RAIYGHWSSBTNFB-OLZOCXBDSA-N 1 2 310.398 0.512 50 0 DCAALO COC[C@H](NC(=O)NC[C@@H]1CN(C)CC[N@H+]1C)c1ccco1 ZINC000096446131 395753200 /nfs/dbraw/zinc/75/32/00/395753200.db2.gz RAIYGHWSSBTNFB-OLZOCXBDSA-N 1 2 310.398 0.512 50 0 DCAALO O=C(c1cccc(O)c1)N1CC[NH+](CCn2cncn2)CC1 ZINC000096452937 395753725 /nfs/dbraw/zinc/75/37/25/395753725.db2.gz FJRVZWPIMOGPKF-UHFFFAOYSA-N 1 2 301.350 0.442 50 0 DCAALO CC[C@@]1(C)NC(=O)N(CC(=O)N[C@@H]2CCc3[nH+]ccn3C2)C1=O ZINC000097198257 395755634 /nfs/dbraw/zinc/75/56/34/395755634.db2.gz HNDPZBCLRNXFEV-MEBBXXQBSA-N 1 2 319.365 0.035 50 0 DCAALO O=C(C1CCOCC1)N1CC[N@H+](Cc2ccco2)C[C@H](O)C1 ZINC000097272340 395756384 /nfs/dbraw/zinc/75/63/84/395756384.db2.gz INAVWFAIXXIGFU-AWEZNQCLSA-N 1 2 308.378 0.711 50 0 DCAALO O=C(C1CCOCC1)N1CC[N@@H+](Cc2ccco2)C[C@H](O)C1 ZINC000097272340 395756386 /nfs/dbraw/zinc/75/63/86/395756386.db2.gz INAVWFAIXXIGFU-AWEZNQCLSA-N 1 2 308.378 0.711 50 0 DCAALO O=C(Cn1cccn1)NCc1ccc[nH+]c1N1CCC[C@H](O)C1 ZINC000042992776 395751246 /nfs/dbraw/zinc/75/12/46/395751246.db2.gz RNSGMVGRZDCABY-AWEZNQCLSA-N 1 2 315.377 0.556 50 0 DCAALO Cc1cccn2c(CC(=O)N3CC[C@@](C)(O)[C@@H](O)C3)c[nH+]c12 ZINC000097480275 395758143 /nfs/dbraw/zinc/75/81/43/395758143.db2.gz ZMPXSKNLCPWKJY-XJKSGUPXSA-N 1 2 303.362 0.529 50 0 DCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)c1ccc2c(c1)OCC(=O)N2 ZINC000046885525 395782383 /nfs/dbraw/zinc/78/23/83/395782383.db2.gz ZCRKRWORLXDBDW-NSHDSACASA-N 1 2 319.361 0.468 50 0 DCAALO O=C(CN1CC[N@H+](Cc2ccoc2)C[C@@H](O)C1)N1CCCCC1 ZINC000097610002 395759475 /nfs/dbraw/zinc/75/94/75/395759475.db2.gz MLRRCXYUERLTEL-MRXNPFEDSA-N 1 2 321.421 0.771 50 0 DCAALO O=C(CN1CC[N@@H+](Cc2ccoc2)C[C@@H](O)C1)N1CCCCC1 ZINC000097610002 395759476 /nfs/dbraw/zinc/75/94/76/395759476.db2.gz MLRRCXYUERLTEL-MRXNPFEDSA-N 1 2 321.421 0.771 50 0 DCAALO O=C(C[N@H+]1CCN(Cc2ccoc2)C[C@@H](O)C1)N1CCCCC1 ZINC000097610002 395759479 /nfs/dbraw/zinc/75/94/79/395759479.db2.gz MLRRCXYUERLTEL-MRXNPFEDSA-N 1 2 321.421 0.771 50 0 DCAALO O=C(C[N@@H+]1CCN(Cc2ccoc2)C[C@@H](O)C1)N1CCCCC1 ZINC000097610002 395759481 /nfs/dbraw/zinc/75/94/81/395759481.db2.gz MLRRCXYUERLTEL-MRXNPFEDSA-N 1 2 321.421 0.771 50 0 DCAALO C[NH+]1CCN(c2c(=O)c(=O)c2NCc2cccc(F)c2)CC1 ZINC000101677759 395766125 /nfs/dbraw/zinc/76/61/25/395766125.db2.gz LGBJAUBMGTWYTM-UHFFFAOYSA-N 1 2 303.337 0.786 50 0 DCAALO COc1cccc(C[NH+]2CCN(C(=O)C(=O)NC3CC3)CC2)c1 ZINC000048007724 395805647 /nfs/dbraw/zinc/80/56/47/395805647.db2.gz BNYGKKSXWXWATA-UHFFFAOYSA-N 1 2 317.389 0.618 50 0 DCAALO COc1c(C)c[nH+]c(CNC(=O)[C@@H](C)S(C)(=O)=O)c1C ZINC000050448154 395838868 /nfs/dbraw/zinc/83/88/68/395838868.db2.gz KHIPFEQBHNRNDX-SNVBAGLBSA-N 1 2 300.380 0.756 50 0 DCAALO Cc1nnnn1CCC(=O)N1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000219967283 395847033 /nfs/dbraw/zinc/84/70/33/395847033.db2.gz JGIHLEPRFGMELM-ZDUSSCGKSA-N 1 2 303.370 0.507 50 0 DCAALO COCCN1C[C@@H](Cc2ccc(-n3cc[nH+]c3)nn2)CC1=O ZINC000222856904 395853646 /nfs/dbraw/zinc/85/36/46/395853646.db2.gz XJOXNLZXZCHQFT-LBPRGKRZSA-N 1 2 301.350 0.700 50 0 DCAALO CC(=O)NCC1CC[NH+](CC(=O)Nc2cc(C)nn2C)CC1 ZINC000047772877 395800702 /nfs/dbraw/zinc/80/07/02/395800702.db2.gz ZKSIPSIJNWZNQK-UHFFFAOYSA-N 1 2 307.398 0.515 50 0 DCAALO CCOC(=O)[C@@H]1CCC[N@H+](Cc2nc3c(cnn3C)c(=O)[nH]2)C1 ZINC000054417620 395900098 /nfs/dbraw/zinc/90/00/98/395900098.db2.gz SVHZBZRAFGGLTQ-SNVBAGLBSA-N 1 2 319.365 0.432 50 0 DCAALO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2nc3c(cnn3C)c(=O)[nH]2)C1 ZINC000054417620 395900101 /nfs/dbraw/zinc/90/01/01/395900101.db2.gz SVHZBZRAFGGLTQ-SNVBAGLBSA-N 1 2 319.365 0.432 50 0 DCAALO C[C@@H](COC(=O)c1ccc2nnn(C)c2c1)[NH+]1CCOCC1 ZINC000225690864 395862553 /nfs/dbraw/zinc/86/25/53/395862553.db2.gz BJYCEHGGMRDRCP-NSHDSACASA-N 1 2 304.350 0.846 50 0 DCAALO CS(=O)(=O)CCNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000057174246 395940149 /nfs/dbraw/zinc/94/01/49/395940149.db2.gz POLWJQUCIICOBC-AWEZNQCLSA-N 1 2 310.419 0.812 50 0 DCAALO CS(=O)(=O)CCNC(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000057174246 395940152 /nfs/dbraw/zinc/94/01/52/395940152.db2.gz POLWJQUCIICOBC-AWEZNQCLSA-N 1 2 310.419 0.812 50 0 DCAALO CN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@H]1C[NH+]2CCN1CC2 ZINC000253369618 396026274 /nfs/dbraw/zinc/02/62/74/396026274.db2.gz FPZNLTJOYRMHSN-SOUVJXGZSA-N 1 2 310.442 0.179 50 0 DCAALO C[C@@H]1CN(c2cc(N3CCC[C@H]3C(N)=O)nc[nH+]2)C[C@@H](C)O1 ZINC000253603859 396031657 /nfs/dbraw/zinc/03/16/57/396031657.db2.gz NZGBWCATMWNPEU-UTUOFQBUSA-N 1 2 305.382 0.544 50 0 DCAALO C[C@@H]1CN(c2cc(N3CCC[C@H]3C(N)=O)[nH+]cn2)C[C@@H](C)O1 ZINC000253603859 396031661 /nfs/dbraw/zinc/03/16/61/396031661.db2.gz NZGBWCATMWNPEU-UTUOFQBUSA-N 1 2 305.382 0.544 50 0 DCAALO CC(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1CC(=O)Nc1nncs1 ZINC000069739191 396088693 /nfs/dbraw/zinc/08/86/93/396088693.db2.gz FYYCPKCXPOCQLP-NEPJUHHUSA-N 1 2 323.422 0.952 50 0 DCAALO CC(=O)N1CCC[C@H]1[C@H]1CCC[N@H+]1CC(=O)Nc1nncs1 ZINC000069739191 396088697 /nfs/dbraw/zinc/08/86/97/396088697.db2.gz FYYCPKCXPOCQLP-NEPJUHHUSA-N 1 2 323.422 0.952 50 0 DCAALO Cc1nnc2ccc(N3CC[NH+](Cc4cnn(C)c4)CC3)nn12 ZINC000069779208 396090433 /nfs/dbraw/zinc/09/04/33/396090433.db2.gz WRQNQFWKPNWKJJ-UHFFFAOYSA-N 1 2 312.381 0.488 50 0 DCAALO Cc1cnc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)cn1 ZINC000069877158 396093730 /nfs/dbraw/zinc/09/37/30/396093730.db2.gz DOEUYMPYMLBNAZ-UHFFFAOYSA-N 1 2 310.365 0.545 50 0 DCAALO O=C1CCCN1CC[NH+]1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000069899725 396094811 /nfs/dbraw/zinc/09/48/11/396094811.db2.gz HURINRUXPIJWFQ-QGZVFWFLSA-N 1 2 317.433 0.960 50 0 DCAALO C[N@H+](CC(=O)N(C1CC1)C1CCCC1)CC(=O)N1CCOCC1 ZINC000071897216 396124144 /nfs/dbraw/zinc/12/41/44/396124144.db2.gz CPBKASKZROJNIM-UHFFFAOYSA-N 1 2 323.437 0.711 50 0 DCAALO C[N@@H+](CC(=O)N(C1CC1)C1CCCC1)CC(=O)N1CCOCC1 ZINC000071897216 396124148 /nfs/dbraw/zinc/12/41/48/396124148.db2.gz CPBKASKZROJNIM-UHFFFAOYSA-N 1 2 323.437 0.711 50 0 DCAALO CCn1nc2c(cc1=O)C[N@@H+](Cc1nnnn1C1CC1)CC2 ZINC000072302169 396130570 /nfs/dbraw/zinc/13/05/70/396130570.db2.gz KQKUVDZKJPXBPM-UHFFFAOYSA-N 1 2 301.354 0.143 50 0 DCAALO CCn1nc2c(cc1=O)C[N@H+](Cc1nnnn1C1CC1)CC2 ZINC000072302169 396130572 /nfs/dbraw/zinc/13/05/72/396130572.db2.gz KQKUVDZKJPXBPM-UHFFFAOYSA-N 1 2 301.354 0.143 50 0 DCAALO Cn1ccnc1CN1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000069349443 396075845 /nfs/dbraw/zinc/07/58/45/396075845.db2.gz JUYRNHKKUUMMKX-UHFFFAOYSA-N 1 2 319.453 0.940 50 0 DCAALO CCNC(=O)CN1CC[NH+](CC[S@](=O)c2ccccc2)CC1 ZINC000069433321 396078097 /nfs/dbraw/zinc/07/80/97/396078097.db2.gz HURBWPNVUUCOPJ-JOCHJYFZSA-N 1 2 323.462 0.548 50 0 DCAALO C[C@H]1CN(Cc2nnnn2C2CC2)CCN1Cc1[nH+]ccn1C ZINC000069444234 396078466 /nfs/dbraw/zinc/07/84/66/396078466.db2.gz ONSGNELVTQOVES-LBPRGKRZSA-N 1 2 316.413 0.448 50 0 DCAALO CNC(=O)NC(=O)C[N@@H+](Cc1cccnc1)C[C@H]1CCCO1 ZINC000069518702 396081301 /nfs/dbraw/zinc/08/13/01/396081301.db2.gz GGCPZSBXCKWZMH-CYBMUJFWSA-N 1 2 306.366 0.518 50 0 DCAALO CNC(=O)NC(=O)C[N@H+](Cc1cccnc1)C[C@H]1CCCO1 ZINC000069518702 396081304 /nfs/dbraw/zinc/08/13/04/396081304.db2.gz GGCPZSBXCKWZMH-CYBMUJFWSA-N 1 2 306.366 0.518 50 0 DCAALO CN1CCN(C2CC[NH+](CC(=O)NCc3ccco3)CC2)C1=O ZINC000075604016 396182566 /nfs/dbraw/zinc/18/25/66/396182566.db2.gz JYLODROCIKICKH-UHFFFAOYSA-N 1 2 320.393 0.728 50 0 DCAALO CCN1N=C(C(=O)N2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)CCC1=O ZINC000076051998 396195026 /nfs/dbraw/zinc/19/50/26/396195026.db2.gz DZOQGKGAKOPFEK-JSGCOSHPSA-N 1 2 322.409 0.164 50 0 DCAALO c1cnnc(NC[C@H]2C[N@H+](CCOC[C@@H]3CCCO3)CCO2)c1 ZINC000078893678 396257294 /nfs/dbraw/zinc/25/72/94/396257294.db2.gz OHKDCRGRVFWNIP-GJZGRUSLSA-N 1 2 322.409 0.785 50 0 DCAALO c1cnnc(NC[C@H]2C[N@@H+](CCOC[C@@H]3CCCO3)CCO2)c1 ZINC000078893678 396257298 /nfs/dbraw/zinc/25/72/98/396257298.db2.gz OHKDCRGRVFWNIP-GJZGRUSLSA-N 1 2 322.409 0.785 50 0 DCAALO CS(=O)(=O)N1CCO[C@H](Cn2cc[nH+]c2-c2ccncc2)C1 ZINC000077298191 396217254 /nfs/dbraw/zinc/21/72/54/396217254.db2.gz VZDHYXIFZTUFOY-CYBMUJFWSA-N 1 2 322.390 0.606 50 0 DCAALO COCC(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000077666399 396228293 /nfs/dbraw/zinc/22/82/93/396228293.db2.gz TXTQXBRZNZQEMB-CQSZACIVSA-N 1 2 308.378 0.217 50 0 DCAALO C[N@@H+]1CCc2n[nH]c(C(=O)N[C@@H]3CCc4c[nH]nc4C3)c2C1 ZINC000584896670 396635371 /nfs/dbraw/zinc/63/53/71/396635371.db2.gz VPBZADCVHUTASF-SNVBAGLBSA-N 1 2 300.366 0.408 50 0 DCAALO C[N@H+]1CCc2n[nH]c(C(=O)N[C@@H]3CCc4c[nH]nc4C3)c2C1 ZINC000584896670 396635374 /nfs/dbraw/zinc/63/53/74/396635374.db2.gz VPBZADCVHUTASF-SNVBAGLBSA-N 1 2 300.366 0.408 50 0 DCAALO C[NH+]1CCN(C[C@H]2CCCN(C(=O)CCc3cn[nH]c3)C2)CC1 ZINC000584896833 396635804 /nfs/dbraw/zinc/63/58/04/396635804.db2.gz ZHGGUSLRXXRSBV-MRXNPFEDSA-N 1 2 319.453 0.828 50 0 DCAALO COc1c2c(c(NS(C)(=O)=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124356 286188363 /nfs/dbraw/zinc/18/83/63/286188363.db2.gz WZHOVUBMCFBSHU-UHFFFAOYSA-N 1 2 314.363 0.783 50 0 biogenic DCAALO COc1c2c(c(NS(C)(=O)=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124356 286188365 /nfs/dbraw/zinc/18/83/65/286188365.db2.gz WZHOVUBMCFBSHU-UHFFFAOYSA-N 1 2 314.363 0.783 50 0 biogenic DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)c1cnn(C)c1-n1cccc1 ZINC000044940313 415236432 /nfs/dbraw/zinc/23/64/32/415236432.db2.gz YPEVIEPLTOBFEE-CYBMUJFWSA-N 1 2 317.393 0.661 50 0 DCAALO Cn1c(C[N@@H+]2CCOc3ccccc3C2)cc(=O)n(C)c1=O ZINC000044976924 415237377 /nfs/dbraw/zinc/23/73/77/415237377.db2.gz GUTASQUKBZNSMG-UHFFFAOYSA-N 1 2 301.346 0.479 50 0 DCAALO Cn1c(C[N@H+]2CCOc3ccccc3C2)cc(=O)n(C)c1=O ZINC000044976924 415237381 /nfs/dbraw/zinc/23/73/81/415237381.db2.gz GUTASQUKBZNSMG-UHFFFAOYSA-N 1 2 301.346 0.479 50 0 DCAALO CCCn1nnnc1C[N@@H+]1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000044950533 415240516 /nfs/dbraw/zinc/24/05/16/415240516.db2.gz ZZLVNEZOIDVZTP-ZDUSSCGKSA-N 1 2 306.414 0.821 50 0 DCAALO CCCn1nnnc1C[N@H+]1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000044950533 415240521 /nfs/dbraw/zinc/24/05/21/415240521.db2.gz ZZLVNEZOIDVZTP-ZDUSSCGKSA-N 1 2 306.414 0.821 50 0 DCAALO Cc1nn(C)c(Cl)c1C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000046884732 415264376 /nfs/dbraw/zinc/26/43/76/415264376.db2.gz RTOXTGWZKJXJCR-SECBINFHSA-N 1 2 300.790 0.832 50 0 DCAALO C[C@@H]1C[N@@H+](CCNC(=O)NCCNc2ccccn2)C[C@H](C)O1 ZINC000047500800 415269408 /nfs/dbraw/zinc/26/94/08/415269408.db2.gz ZSHFACDTXRQOKJ-OKILXGFUSA-N 1 2 321.425 0.902 50 0 DCAALO C[C@@H]1C[N@H+](CCNC(=O)NCCNc2ccccn2)C[C@H](C)O1 ZINC000047500800 415269414 /nfs/dbraw/zinc/26/94/14/415269414.db2.gz ZSHFACDTXRQOKJ-OKILXGFUSA-N 1 2 321.425 0.902 50 0 DCAALO NC(=O)[C@@H]1CC[N@H+](CCS(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000048036426 415282731 /nfs/dbraw/zinc/28/27/31/415282731.db2.gz WJUJTRFLWWNTHT-SNVBAGLBSA-N 1 2 316.810 0.921 50 0 DCAALO NC(=O)[C@@H]1CC[N@@H+](CCS(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000048036426 415282739 /nfs/dbraw/zinc/28/27/39/415282739.db2.gz WJUJTRFLWWNTHT-SNVBAGLBSA-N 1 2 316.810 0.921 50 0 DCAALO CCN(CC)S(=O)(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000044907245 415230214 /nfs/dbraw/zinc/23/02/14/415230214.db2.gz SLARLUCHOGFLTQ-UHFFFAOYSA-N 1 2 312.439 0.786 50 0 DCAALO CC(=O)N1CCC(C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000049934958 415307481 /nfs/dbraw/zinc/30/74/81/415307481.db2.gz MYRWKTXKATWCBF-UHFFFAOYSA-N 1 2 316.405 0.989 50 0 DCAALO O=S(=O)(c1cccnc1)N1CCN(CCn2cc[nH+]c2)CC1 ZINC000075158038 415437051 /nfs/dbraw/zinc/43/70/51/415437051.db2.gz HIVBFMLCIHZBST-UHFFFAOYSA-N 1 2 321.406 0.285 50 0 DCAALO O=C(c1nccn1C[C@@H](O)C[NH+]1CCOCC1)c1ccccc1 ZINC000097114089 415586964 /nfs/dbraw/zinc/58/69/64/415586964.db2.gz NZTRSNKPUQDQRS-HNNXBMFYSA-N 1 2 315.373 0.807 50 0 DCAALO O=C(Cn1c(=O)oc2ccccc21)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197592 415588286 /nfs/dbraw/zinc/58/82/86/415588286.db2.gz VRZHPGPTAXTTBL-LLVKDONJSA-N 1 2 312.329 0.922 50 0 DCAALO Cc1n[nH]c(CN2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)c1Cl ZINC000097743444 415590490 /nfs/dbraw/zinc/59/04/90/415590490.db2.gz JMZNHKZPHJFQQH-RYUDHWBXSA-N 1 2 300.790 0.249 50 0 DCAALO Nc1nc(N2CCc3[nH]nc(CO)c3C2)cc([C@H]2CCOC2)[nH+]1 ZINC000299762528 416065612 /nfs/dbraw/zinc/06/56/12/416065612.db2.gz WYOOEOBAPMEHLN-VIFPVBQESA-N 1 2 316.365 0.341 50 0 DCAALO O=C(c1nc[nH]n1)N1CC[NH+](Cc2cccc3nonc32)CC1 ZINC000215336385 416327139 /nfs/dbraw/zinc/32/71/39/416327139.db2.gz PAINTLJRQNXHGC-UHFFFAOYSA-N 1 2 313.321 0.299 50 0 DCAALO Cc1cccc(OC[C@H](O)C[N@@H+](C)[C@H]2CCS(=O)(=O)C2)c1 ZINC000239352620 416330210 /nfs/dbraw/zinc/33/02/10/416330210.db2.gz ACTKNOLLKBLYSD-UONOGXRCSA-N 1 2 313.419 0.854 50 0 DCAALO Cc1cccc(OC[C@H](O)C[N@H+](C)[C@H]2CCS(=O)(=O)C2)c1 ZINC000239352620 416330211 /nfs/dbraw/zinc/33/02/11/416330211.db2.gz ACTKNOLLKBLYSD-UONOGXRCSA-N 1 2 313.419 0.854 50 0 DCAALO OC[C@H]1CCC2(CCOCC2)C[N@@H+]1Cc1nnnn1C1CC1 ZINC000528634790 417371845 /nfs/dbraw/zinc/37/18/45/417371845.db2.gz LSCOCPDDJBLLKQ-CYBMUJFWSA-N 1 2 307.398 0.762 50 0 DCAALO OC[C@H]1CCC2(CCOCC2)C[N@H+]1Cc1nnnn1C1CC1 ZINC000528634790 417371849 /nfs/dbraw/zinc/37/18/49/417371849.db2.gz LSCOCPDDJBLLKQ-CYBMUJFWSA-N 1 2 307.398 0.762 50 0 DCAALO CCN1CCN(CC(=O)NC[C@H]2CCCO2)C[C@@H]1c1[nH]cc[nH+]1 ZINC000332931433 333400948 /nfs/dbraw/zinc/40/09/48/333400948.db2.gz FMXSSUZFXBWYNY-ZIAGYGMSSA-N 1 2 321.425 0.384 50 0 DCAALO CCS(=O)(=O)NC[C@@H](C)[NH2+]Cc1nc(C(C)(C)C)no1 ZINC000534585875 334291860 /nfs/dbraw/zinc/29/18/60/334291860.db2.gz LRNILPURYCQZDS-SECBINFHSA-N 1 2 304.416 0.785 50 0 DCAALO C[N@@H+]1CCO[C@@H](CNC(=O)c2ccccc2-n2cncn2)C1 ZINC000534669326 334319664 /nfs/dbraw/zinc/31/96/64/334319664.db2.gz IOSZIKABVFUBIW-LBPRGKRZSA-N 1 2 301.350 0.328 50 0 DCAALO C[N@H+]1CCO[C@@H](CNC(=O)c2ccccc2-n2cncn2)C1 ZINC000534669326 334319665 /nfs/dbraw/zinc/31/96/65/334319665.db2.gz IOSZIKABVFUBIW-LBPRGKRZSA-N 1 2 301.350 0.328 50 0 DCAALO CCc1nc(N2CCc3c(c(C(N)=O)nn3C)C2)cc(C)[nH+]1 ZINC000670435018 547088400 /nfs/dbraw/zinc/08/84/00/547088400.db2.gz WKTXQRRSUBBYMT-UHFFFAOYSA-N 1 2 300.366 0.743 50 0 DCAALO CN(CCn1cc[nH+]c1)C(=O)NC[C@@H](CO)Cc1ccco1 ZINC000670473342 547101751 /nfs/dbraw/zinc/10/17/51/547101751.db2.gz RYYOHYCVAZUNSM-ZDUSSCGKSA-N 1 2 306.366 0.969 50 0 DCAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c[nH+]1 ZINC000031158701 663338551 /nfs/dbraw/zinc/33/85/51/663338551.db2.gz YNHVZXATNGMVNC-GJZGRUSLSA-N 1 2 323.356 0.659 50 0 DCAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH+]c[nH]1 ZINC000031158701 663338554 /nfs/dbraw/zinc/33/85/54/663338554.db2.gz YNHVZXATNGMVNC-GJZGRUSLSA-N 1 2 323.356 0.659 50 0 DCAALO COCC[C@H]1CCCN(S(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000824384102 758772247 /nfs/dbraw/zinc/77/22/47/758772247.db2.gz GGGXYASOKXDEQR-CYBMUJFWSA-N 1 2 305.444 0.227 50 0 DCAALO COCc1nnc(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)o1 ZINC000071707755 191011543 /nfs/dbraw/zinc/01/15/43/191011543.db2.gz UHVMNADOFDXVLU-LLVKDONJSA-N 1 2 310.354 0.153 50 0 DCAALO COCCc1noc(C[N@@H+]2CCC[C@]3(CN(C)C(=O)O3)C2)n1 ZINC000072134523 191046042 /nfs/dbraw/zinc/04/60/42/191046042.db2.gz VQHSIJSNYXKZGP-AWEZNQCLSA-N 1 2 310.354 0.675 50 0 DCAALO COCCc1noc(C[N@H+]2CCC[C@]3(CN(C)C(=O)O3)C2)n1 ZINC000072134523 191046044 /nfs/dbraw/zinc/04/60/44/191046044.db2.gz VQHSIJSNYXKZGP-AWEZNQCLSA-N 1 2 310.354 0.675 50 0 DCAALO O=c1[nH]c2nc(-n3cc[nH+]c3)ncc2c(=O)n1Cc1ccccc1 ZINC000072207585 191076857 /nfs/dbraw/zinc/07/68/57/191076857.db2.gz GNOXAOAUOKZUJR-UHFFFAOYSA-N 1 2 320.312 0.714 50 0 DCAALO CCCS(=O)(=O)[C@@H](C)C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1 ZINC000072279107 191100212 /nfs/dbraw/zinc/10/02/12/191100212.db2.gz IWGXCURBXBIFGP-NWDGAFQWSA-N 1 2 313.423 0.836 50 0 DCAALO COCc1noc(CN2CC[NH+](Cc3cccn3C)CC2)n1 ZINC000188800810 200305430 /nfs/dbraw/zinc/30/54/30/200305430.db2.gz JNMHBCCHNTWRQC-UHFFFAOYSA-N 1 2 305.382 0.872 50 0 DCAALO C[NH+](C)Cc1nc(C(=O)N2CC[C@]3(C2)CCCNC3=O)cs1 ZINC000091550530 193072510 /nfs/dbraw/zinc/07/25/10/193072510.db2.gz UETDCNBKFQUHHQ-HNNXBMFYSA-N 1 2 322.434 0.947 50 0 DCAALO C[C@H](CO)NC(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)[nH+]c1 ZINC000106090582 194185365 /nfs/dbraw/zinc/18/53/65/194185365.db2.gz FDDANMLXWDTDRY-JHJVBQTASA-N 1 2 322.409 0.875 50 0 DCAALO CC(=O)N1CC[NH+](CCNC(=O)c2cc(CC(C)C)n[nH]2)CC1 ZINC000065446739 184346250 /nfs/dbraw/zinc/34/62/50/184346250.db2.gz LUZYKPPHCVCJPA-UHFFFAOYSA-N 1 2 321.425 0.502 50 0 DCAALO O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH+]c[nH]1 ZINC000524734488 257213639 /nfs/dbraw/zinc/21/36/39/257213639.db2.gz JZENOQKWBWYFTJ-UHFFFAOYSA-N 1 2 313.317 0.184 50 0 DCAALO O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c[nH+]1 ZINC000524734488 257213640 /nfs/dbraw/zinc/21/36/40/257213640.db2.gz JZENOQKWBWYFTJ-UHFFFAOYSA-N 1 2 313.317 0.184 50 0 DCAALO C[C@@H](C(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1)n1cnnn1 ZINC000524733336 257213990 /nfs/dbraw/zinc/21/39/90/257213990.db2.gz ISZGUWLGGOJGJR-WCQYABFASA-N 1 2 311.349 0.873 50 0 DCAALO CNC(=O)C1CC[NH+](Cc2nnnn2-c2ccccc2)CC1 ZINC000029146633 257269558 /nfs/dbraw/zinc/26/95/58/257269558.db2.gz GBKUKIIRGRIASA-UHFFFAOYSA-N 1 2 300.366 0.620 50 0 DCAALO Cc1[nH]ccc1C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000175645391 533645809 /nfs/dbraw/zinc/64/58/09/533645809.db2.gz KLYRXXONOZGEAR-UHFFFAOYSA-N 1 2 314.393 0.665 50 0 DCAALO Cn1c(=O)c2c(n(C)c1=O)NC[N@@H+](CCc1ccccc1)C2 ZINC000000070175 395679691 /nfs/dbraw/zinc/67/96/91/395679691.db2.gz HMMFMLNYNJCCNL-UHFFFAOYSA-N 1 2 300.362 0.512 50 0 DCAALO Cn1c(=O)c2c(n(C)c1=O)NC[N@H+](CCc1ccccc1)C2 ZINC000000070175 395679692 /nfs/dbraw/zinc/67/96/92/395679692.db2.gz HMMFMLNYNJCCNL-UHFFFAOYSA-N 1 2 300.362 0.512 50 0 DCAALO C[C@@H]1CCCC[C@]12NC(=O)N(C[NH+]1CCC(C(N)=O)CC1)C2=O ZINC000033029251 395715920 /nfs/dbraw/zinc/71/59/20/395715920.db2.gz NTFROZIUAQQUAJ-BZNIZROVSA-N 1 2 322.409 0.642 50 0 DCAALO C[C@H](C[NH+]1CCOCC1)NC(=O)NCc1nnc2ccccn21 ZINC000089900545 395716297 /nfs/dbraw/zinc/71/62/97/395716297.db2.gz VEKYBNSUICQFJG-GFCCVEGCSA-N 1 2 318.381 0.249 50 0 DCAALO CCNC(=O)C[NH+]1CCN(c2ncnc3ccsc32)CC1 ZINC000029529374 395698740 /nfs/dbraw/zinc/69/87/40/395698740.db2.gz GUCXJUKBWHZCTH-UHFFFAOYSA-N 1 2 305.407 0.949 50 0 DCAALO O=C(NCCn1cc[nH+]c1)NC1CCN(c2ncccn2)CC1 ZINC000043310858 395752595 /nfs/dbraw/zinc/75/25/95/395752595.db2.gz GVZUOKKVZKPHGF-UHFFFAOYSA-N 1 2 315.381 0.641 50 0 DCAALO CC(=O)c1cn(Cc2c(C)[nH+]c3ccccn32)c(=O)n(C)c1=O ZINC000096472021 395754086 /nfs/dbraw/zinc/75/40/86/395754086.db2.gz AZJOOQGUDASVJZ-UHFFFAOYSA-N 1 2 312.329 0.754 50 0 DCAALO CCOC(=O)[C@@H]([NH3+])CS[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000097466812 395758211 /nfs/dbraw/zinc/75/82/11/395758211.db2.gz PUEJXRMYHGJBIJ-NWDGAFQWSA-N 1 2 322.386 0.942 50 0 DCAALO Cc1noc([C@@H](C)[N@@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000107354364 395785703 /nfs/dbraw/zinc/78/57/03/395785703.db2.gz MEPKGGHBKYYOGE-OTYXRUKQSA-N 1 2 307.354 0.844 50 0 DCAALO Cc1noc([C@@H](C)[N@H+]2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1 ZINC000107354364 395785706 /nfs/dbraw/zinc/78/57/06/395785706.db2.gz MEPKGGHBKYYOGE-OTYXRUKQSA-N 1 2 307.354 0.844 50 0 DCAALO CCN1C[C@@H](C(=O)NCCc2cn3ccccc3[nH+]2)CC1=O ZINC000046195639 395772774 /nfs/dbraw/zinc/77/27/74/395772774.db2.gz QZRHRAFLLPZBGQ-LBPRGKRZSA-N 1 2 300.362 0.861 50 0 DCAALO CC(=O)N(C)CC(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000046213649 395773581 /nfs/dbraw/zinc/77/35/81/395773581.db2.gz JMEOBRWJZRORGA-UHFFFAOYSA-N 1 2 306.366 0.013 50 0 DCAALO O=C(C[N@@H+]1CCOc2ccccc2C1)NCCN1CCNC1=O ZINC000219319167 395845373 /nfs/dbraw/zinc/84/53/73/395845373.db2.gz ZIKXQVMLCMWNKZ-UHFFFAOYSA-N 1 2 318.377 0.022 50 0 DCAALO O=C(C[N@H+]1CCOc2ccccc2C1)NCCN1CCNC1=O ZINC000219319167 395845376 /nfs/dbraw/zinc/84/53/76/395845376.db2.gz ZIKXQVMLCMWNKZ-UHFFFAOYSA-N 1 2 318.377 0.022 50 0 DCAALO C[C@@H]1CN(C(=O)CCNc2[nH+]cnc3c2cnn3C)C[C@H](C)O1 ZINC000052445199 395863578 /nfs/dbraw/zinc/86/35/78/395863578.db2.gz ZZRXCECZQRXLSN-PHIMTYICSA-N 1 2 318.381 0.801 50 0 DCAALO C[C@@H]1CCCN(C(=O)C[N@@H+]2CCC[C@@H](NS(C)(=O)=O)C2)C1 ZINC000229520395 395874583 /nfs/dbraw/zinc/87/45/83/395874583.db2.gz PFGIVHBZOWIHRB-CHWSQXEVSA-N 1 2 317.455 0.259 50 0 DCAALO C[C@@H]1CCCN(C(=O)C[N@H+]2CCC[C@@H](NS(C)(=O)=O)C2)C1 ZINC000229520395 395874584 /nfs/dbraw/zinc/87/45/84/395874584.db2.gz PFGIVHBZOWIHRB-CHWSQXEVSA-N 1 2 317.455 0.259 50 0 DCAALO CCc1noc([C@@H](C)[N@@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)n1 ZINC000229795433 395876187 /nfs/dbraw/zinc/87/61/87/395876187.db2.gz FGKKNWSUNYYHAX-ZJUUUORDSA-N 1 2 317.415 0.198 50 0 DCAALO CCc1noc([C@@H](C)[N@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)n1 ZINC000229795433 395876190 /nfs/dbraw/zinc/87/61/90/395876190.db2.gz FGKKNWSUNYYHAX-ZJUUUORDSA-N 1 2 317.415 0.198 50 0 DCAALO COc1ccc(C[N@@H+]2CC[C@H](NS(=O)(=O)C3CC3)C2)cn1 ZINC000065267418 395991145 /nfs/dbraw/zinc/99/11/45/395991145.db2.gz KKGZOEVRUPRBFH-LBPRGKRZSA-N 1 2 311.407 0.746 50 0 DCAALO COc1ccc(C[N@H+]2CC[C@H](NS(=O)(=O)C3CC3)C2)cn1 ZINC000065267418 395991149 /nfs/dbraw/zinc/99/11/49/395991149.db2.gz KKGZOEVRUPRBFH-LBPRGKRZSA-N 1 2 311.407 0.746 50 0 DCAALO CN(Cc1cnc(N)nc1)c1cc(N2CCOCC2)nc[nH+]1 ZINC000065370557 395993092 /nfs/dbraw/zinc/99/30/92/395993092.db2.gz QCVSPSACJZYUQS-UHFFFAOYSA-N 1 2 301.354 0.322 50 0 DCAALO CN(Cc1cnc(N)nc1)c1cc(N2CCOCC2)[nH+]cn1 ZINC000065370557 395993095 /nfs/dbraw/zinc/99/30/95/395993095.db2.gz QCVSPSACJZYUQS-UHFFFAOYSA-N 1 2 301.354 0.322 50 0 DCAALO CC(=O)Nc1nc(C(=O)N2C[C@H]3OCC[N@@H+](C)[C@H]3C2)cs1 ZINC000151807063 395993514 /nfs/dbraw/zinc/99/35/14/395993514.db2.gz YSXOTAORBSDSJZ-WDEREUQCSA-N 1 2 310.379 0.257 50 0 DCAALO CC(=O)Nc1nc(C(=O)N2C[C@H]3OCC[N@H+](C)[C@H]3C2)cs1 ZINC000151807063 395993520 /nfs/dbraw/zinc/99/35/20/395993520.db2.gz YSXOTAORBSDSJZ-WDEREUQCSA-N 1 2 310.379 0.257 50 0 DCAALO O=C(Cc1c[nH]c[nH+]1)N[C@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1 ZINC000252536493 396022695 /nfs/dbraw/zinc/02/26/95/396022695.db2.gz IRYHMLYZLVHDEA-VHDGCEQUSA-N 1 2 300.362 0.846 50 0 DCAALO O=C(Cc1c[nH+]c[nH]1)N[C@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1 ZINC000252536493 396022699 /nfs/dbraw/zinc/02/26/99/396022699.db2.gz IRYHMLYZLVHDEA-VHDGCEQUSA-N 1 2 300.362 0.846 50 0 DCAALO CC(C)Nc1nc(N(C)Cc2cnccn2)nc(NCCO)[nH+]1 ZINC000253415543 396027786 /nfs/dbraw/zinc/02/77/86/396027786.db2.gz UYAJBVJGOOLEPH-UHFFFAOYSA-N 1 2 318.385 0.523 50 0 DCAALO CC(C)Nc1nc(NCCO)nc(N(C)Cc2cnccn2)[nH+]1 ZINC000253415543 396027797 /nfs/dbraw/zinc/02/77/97/396027797.db2.gz UYAJBVJGOOLEPH-UHFFFAOYSA-N 1 2 318.385 0.523 50 0 DCAALO CC[N@H+](CC(=O)NC(C)C)[C@H]1CCCN(c2cnn(C)c2)C1=O ZINC000152337116 396006730 /nfs/dbraw/zinc/00/67/30/396006730.db2.gz NLEKEMAZSRUJFQ-AWEZNQCLSA-N 1 2 321.425 0.762 50 0 DCAALO CC[N@@H+](CC(=O)NC(C)C)[C@H]1CCCN(c2cnn(C)c2)C1=O ZINC000152337116 396006733 /nfs/dbraw/zinc/00/67/33/396006733.db2.gz NLEKEMAZSRUJFQ-AWEZNQCLSA-N 1 2 321.425 0.762 50 0 DCAALO CCn1cc[nH+]c1CN1CCN(c2ccc3nncn3n2)CC1 ZINC000069878728 396094084 /nfs/dbraw/zinc/09/40/84/396094084.db2.gz GYEKZOAZDPDKKD-UHFFFAOYSA-N 1 2 312.381 0.663 50 0 DCAALO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1CCn1c(C)nc2ccccc21 ZINC000170089393 396094360 /nfs/dbraw/zinc/09/43/60/396094360.db2.gz QSCZAIWNYNDGKZ-SWLSCSKDSA-N 1 2 303.362 0.953 50 0 DCAALO COC(=O)[C@H]1C[C@H](O)C[N@H+]1CCn1c(C)nc2ccccc21 ZINC000170089393 396094365 /nfs/dbraw/zinc/09/43/65/396094365.db2.gz QSCZAIWNYNDGKZ-SWLSCSKDSA-N 1 2 303.362 0.953 50 0 DCAALO CNC(=O)N[C@H]1CC[N@H+](CC(=O)Nc2cc(C)ccc2OC)C1 ZINC000170597067 396095044 /nfs/dbraw/zinc/09/50/44/396095044.db2.gz KNLXALAWXPEIIE-LBPRGKRZSA-N 1 2 320.393 0.945 50 0 DCAALO CNC(=O)N[C@H]1CC[N@@H+](CC(=O)Nc2cc(C)ccc2OC)C1 ZINC000170597067 396095048 /nfs/dbraw/zinc/09/50/48/396095048.db2.gz KNLXALAWXPEIIE-LBPRGKRZSA-N 1 2 320.393 0.945 50 0 DCAALO O=C(NCCC[NH+]1Cc2ccccc2C1)[C@@H]1CCS(=O)(=O)C1 ZINC000170640317 396095962 /nfs/dbraw/zinc/09/59/62/396095962.db2.gz XOCNADWGEBPQLN-OAHLLOKOSA-N 1 2 322.430 0.943 50 0 DCAALO O=C([C@H]1CCOC1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000071863749 396119291 /nfs/dbraw/zinc/11/92/91/396119291.db2.gz PFMXSWIWTNDTAB-HOTGVXAUSA-N 1 2 304.390 0.901 50 0 DCAALO COCCc1noc(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)n1 ZINC000071875109 396120317 /nfs/dbraw/zinc/12/03/17/396120317.db2.gz IHMRGXLDXPBIQO-GFCCVEGCSA-N 1 2 306.370 0.762 50 0 DCAALO COCCc1noc(C[N@H+]2CCC[C@@H](Cn3cncn3)C2)n1 ZINC000071875109 396120322 /nfs/dbraw/zinc/12/03/22/396120322.db2.gz IHMRGXLDXPBIQO-GFCCVEGCSA-N 1 2 306.370 0.762 50 0 DCAALO COCc1ccccc1CNC(=O)C[N@@H+]1CCC[C@@H]1C(N)=O ZINC000071904303 396124513 /nfs/dbraw/zinc/12/45/13/396124513.db2.gz RXMDXSWDBQTJCR-CQSZACIVSA-N 1 2 305.378 0.399 50 0 DCAALO COCc1ccccc1CNC(=O)C[N@H+]1CCC[C@@H]1C(N)=O ZINC000071904303 396124515 /nfs/dbraw/zinc/12/45/15/396124515.db2.gz RXMDXSWDBQTJCR-CQSZACIVSA-N 1 2 305.378 0.399 50 0 DCAALO CC(C)COC[C@H](C)NC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000071897753 396124808 /nfs/dbraw/zinc/12/48/08/396124808.db2.gz KGMCOPBFPGSCQL-UONOGXRCSA-N 1 2 300.447 0.593 50 0 DCAALO CC(C)COC[C@H](C)NC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000071897753 396124811 /nfs/dbraw/zinc/12/48/11/396124811.db2.gz KGMCOPBFPGSCQL-UONOGXRCSA-N 1 2 300.447 0.593 50 0 DCAALO COCCn1cc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)ccc1=O ZINC000072278661 396129242 /nfs/dbraw/zinc/12/92/42/396129242.db2.gz XFKYQLZLDYSVLY-CYBMUJFWSA-N 1 2 316.361 0.436 50 0 DCAALO CNC(=O)[C@H]1CCC[N@@H+]1CC(=O)NC(=O)NCc1ccccc1 ZINC000069454350 396078738 /nfs/dbraw/zinc/07/87/38/396078738.db2.gz KTMORYAQZPTEHW-CYBMUJFWSA-N 1 2 318.377 0.223 50 0 DCAALO CNC(=O)[C@H]1CCC[N@H+]1CC(=O)NC(=O)NCc1ccccc1 ZINC000069454350 396078740 /nfs/dbraw/zinc/07/87/40/396078740.db2.gz KTMORYAQZPTEHW-CYBMUJFWSA-N 1 2 318.377 0.223 50 0 DCAALO Cn1cc([C@H]2CCC[N@@H+]2CC(=O)N[C@@H]2CCCCNC2=O)cn1 ZINC000069631977 396085473 /nfs/dbraw/zinc/08/54/73/396085473.db2.gz BEEAVARTTSRJEE-ZIAGYGMSSA-N 1 2 319.409 0.342 50 0 DCAALO Cn1cc([C@H]2CCC[N@H+]2CC(=O)N[C@@H]2CCCCNC2=O)cn1 ZINC000069631977 396085476 /nfs/dbraw/zinc/08/54/76/396085476.db2.gz BEEAVARTTSRJEE-ZIAGYGMSSA-N 1 2 319.409 0.342 50 0 DCAALO CS(=O)(=O)CCC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000075511262 396181208 /nfs/dbraw/zinc/18/12/08/396181208.db2.gz DWYAHLZYTNHFPK-AWEZNQCLSA-N 1 2 310.419 0.812 50 0 DCAALO CS(=O)(=O)CCC(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000075511262 396181209 /nfs/dbraw/zinc/18/12/09/396181209.db2.gz DWYAHLZYTNHFPK-AWEZNQCLSA-N 1 2 310.419 0.812 50 0 DCAALO CCc1cnc(CN(C)[C@H]2CC[N@H+](CCS(C)(=O)=O)C2)o1 ZINC000076047789 396193945 /nfs/dbraw/zinc/19/39/45/396193945.db2.gz IIZQANAPPNVNKG-LBPRGKRZSA-N 1 2 315.439 0.788 50 0 DCAALO CCc1cnc(CN(C)[C@H]2CC[N@@H+](CCS(C)(=O)=O)C2)o1 ZINC000076047789 396193952 /nfs/dbraw/zinc/19/39/52/396193952.db2.gz IIZQANAPPNVNKG-LBPRGKRZSA-N 1 2 315.439 0.788 50 0 DCAALO C[N@H+](CCOc1ccc(S(N)(=O)=O)cc1)Cc1ncc[nH]1 ZINC000293497927 396613319 /nfs/dbraw/zinc/61/33/19/396613319.db2.gz ZMUFDQASYHJCKR-UHFFFAOYSA-N 1 2 310.379 0.568 50 0 DCAALO C[N@@H+](CCOc1ccc(S(N)(=O)=O)cc1)Cc1ncc[nH]1 ZINC000293497927 396613321 /nfs/dbraw/zinc/61/33/21/396613321.db2.gz ZMUFDQASYHJCKR-UHFFFAOYSA-N 1 2 310.379 0.568 50 0 DCAALO COc1cccc(OC)c1C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000134389770 158327143 /nfs/dbraw/zinc/32/71/43/158327143.db2.gz TYGLNXXUFJCMOT-SMDDNHRTSA-N 1 2 306.362 0.859 50 0 DCAALO COc1cccc(OC)c1C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000134389770 158327147 /nfs/dbraw/zinc/32/71/47/158327147.db2.gz TYGLNXXUFJCMOT-SMDDNHRTSA-N 1 2 306.362 0.859 50 0 DCAALO NC(=O)[C@H]1CC[N@H+](CCS(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000048036422 415284500 /nfs/dbraw/zinc/28/45/00/415284500.db2.gz WJUJTRFLWWNTHT-JTQLQIEISA-N 1 2 316.810 0.921 50 0 DCAALO NC(=O)[C@H]1CC[N@@H+](CCS(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000048036422 415284505 /nfs/dbraw/zinc/28/45/05/415284505.db2.gz WJUJTRFLWWNTHT-JTQLQIEISA-N 1 2 316.810 0.921 50 0 DCAALO c1nc2c(ncnc2NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)[nH]1 ZINC000047510565 415269676 /nfs/dbraw/zinc/26/96/76/415269676.db2.gz UCCKPBDLGITFEN-NEPJUHHUSA-N 1 2 318.381 0.502 50 0 DCAALO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C2(S(C)(=O)=O)CC2)C1 ZINC000332169691 415278719 /nfs/dbraw/zinc/27/87/19/415278719.db2.gz SZMCALDXRZDPDU-GFCCVEGCSA-N 1 2 318.439 0.037 50 0 DCAALO CC(C)C[N@H+]1CCO[C@H](CNC(=O)C2(S(C)(=O)=O)CC2)C1 ZINC000332169691 415278732 /nfs/dbraw/zinc/27/87/32/415278732.db2.gz SZMCALDXRZDPDU-GFCCVEGCSA-N 1 2 318.439 0.037 50 0 DCAALO O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccnc(-n2cc[nH+]c2)c1 ZINC000048318190 415289568 /nfs/dbraw/zinc/28/95/68/415289568.db2.gz NVGDKBUSOJMFKO-LLVKDONJSA-N 1 2 306.347 0.184 50 0 DCAALO Cc1noc(C)c1C[NH+]1CCN(c2ccc3nnnn3n2)CC1 ZINC000097054116 415580129 /nfs/dbraw/zinc/58/01/29/415580129.db2.gz SFGMHNONRVMNDI-UHFFFAOYSA-N 1 2 314.353 0.446 50 0 DCAALO C[C@@H]1C[N@@H+](CC(=O)NCc2cnn3cccnc23)C[C@H](C)O1 ZINC000299765863 416065413 /nfs/dbraw/zinc/06/54/13/416065413.db2.gz CMSALMYLTJRJRX-TXEJJXNPSA-N 1 2 303.366 0.455 50 0 DCAALO C[C@@H]1C[N@H+](CC(=O)NCc2cnn3cccnc23)C[C@H](C)O1 ZINC000299765863 416065418 /nfs/dbraw/zinc/06/54/18/416065418.db2.gz CMSALMYLTJRJRX-TXEJJXNPSA-N 1 2 303.366 0.455 50 0 DCAALO COc1ccc2[nH]c(CCNC(=O)[C@H]3COCCO3)[nH+]c2c1 ZINC000299776773 416067048 /nfs/dbraw/zinc/06/70/48/416067048.db2.gz HFCTUEJYJQFDOF-CYBMUJFWSA-N 1 2 305.334 0.646 50 0 DCAALO C[C@@H]1C[C@@H]1C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000252498246 416334532 /nfs/dbraw/zinc/33/45/32/416334532.db2.gz VGNGSQXYQJGLSF-VOAKCMCISA-N 1 2 300.424 0.410 50 0 DCAALO NS(=O)(=O)N1CC[NH+](Cc2cnc(-c3ccco3)nc2)CC1 ZINC000215614807 416326998 /nfs/dbraw/zinc/32/69/98/416326998.db2.gz RGFXUWMAYGOSBQ-UHFFFAOYSA-N 1 2 323.378 0.058 50 0 DCAALO Cc1ccnn1CCC(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000215674334 416327321 /nfs/dbraw/zinc/32/73/21/416327321.db2.gz HYEAFASCIGFXMO-UHFFFAOYSA-N 1 2 316.409 0.660 50 0 DCAALO Cc1nn(C)c(C)c1C[N@@H+](CCO)[C@@H](C)C(=O)N1CCCC1 ZINC000244748564 416330802 /nfs/dbraw/zinc/33/08/02/416330802.db2.gz OJRKADFEYHCGLM-AWEZNQCLSA-N 1 2 308.426 0.842 50 0 DCAALO Cc1nn(C)c(C)c1C[N@H+](CCO)[C@@H](C)C(=O)N1CCCC1 ZINC000244748564 416330803 /nfs/dbraw/zinc/33/08/03/416330803.db2.gz OJRKADFEYHCGLM-AWEZNQCLSA-N 1 2 308.426 0.842 50 0 DCAALO CCCc1ncncc1C(=O)N(CCO)Cc1[nH+]ccn1C ZINC000215798543 545937702 /nfs/dbraw/zinc/93/77/02/545937702.db2.gz GWMIKTZTSZZIHG-UHFFFAOYSA-N 1 2 303.366 0.797 50 0 DCAALO CC(C)(CN1CC[C@H]2OCc3cnnn3[C@H]2C1)[NH+]1CCOCC1 ZINC000299763753 277299571 /nfs/dbraw/zinc/29/95/71/277299571.db2.gz QWXNRDHTJVWWEA-LSDHHAIUSA-N 1 2 321.425 0.535 50 0 DCAALO CCCc1nnc(N2CCCO[C@H](C[NH+]3CCOCC3)C2)o1 ZINC000095361968 278990425 /nfs/dbraw/zinc/99/04/25/278990425.db2.gz APCKNSLQHUSDRU-CYBMUJFWSA-N 1 2 310.398 0.950 50 0 DCAALO CCCCn1nnnc1C[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000069630309 337366468 /nfs/dbraw/zinc/36/64/68/337366468.db2.gz YAUROEOTWHRLNF-CYBMUJFWSA-N 1 2 304.402 0.977 50 0 DCAALO CCCCn1nnnc1C[N@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000069630309 337366469 /nfs/dbraw/zinc/36/64/69/337366469.db2.gz YAUROEOTWHRLNF-CYBMUJFWSA-N 1 2 304.402 0.977 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[N@H+](C)C[C@H]2CCC[NH+](C)C2)cn1 ZINC000215898710 545938332 /nfs/dbraw/zinc/93/83/32/545938332.db2.gz DRCMYRUMLGYTSR-ZDUSSCGKSA-N 1 2 321.425 0.771 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[N@@H+](C)C[C@H]2CCC[NH+](C)C2)cn1 ZINC000215898710 545938335 /nfs/dbraw/zinc/93/83/35/545938335.db2.gz DRCMYRUMLGYTSR-ZDUSSCGKSA-N 1 2 321.425 0.771 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[NH+](C)C[C@H]2CCC[N@H+](C)C2)cn1 ZINC000215898710 545938339 /nfs/dbraw/zinc/93/83/39/545938339.db2.gz DRCMYRUMLGYTSR-ZDUSSCGKSA-N 1 2 321.425 0.771 50 0 DCAALO CN(CC(=O)[O-])c1ncc(C[NH+](C)C[C@H]2CCC[N@@H+](C)C2)cn1 ZINC000215898710 545938343 /nfs/dbraw/zinc/93/83/43/545938343.db2.gz DRCMYRUMLGYTSR-ZDUSSCGKSA-N 1 2 321.425 0.771 50 0 DCAALO C[N@@H+]1CCN(C(=O)c2cn(Cc3ccccc3)nn2)C[C@H]1CO ZINC000863981359 667204966 /nfs/dbraw/zinc/20/49/66/667204966.db2.gz ASVMQBUHCHKRMZ-AWEZNQCLSA-N 1 2 315.377 0.075 50 0 DCAALO C[N@H+]1CCN(C(=O)c2cn(Cc3ccccc3)nn2)C[C@H]1CO ZINC000863981359 667204973 /nfs/dbraw/zinc/20/49/73/667204973.db2.gz ASVMQBUHCHKRMZ-AWEZNQCLSA-N 1 2 315.377 0.075 50 0 DCAALO Cn1nnc2cc(C(=O)NC[C@H]3C[N@@H+](C4CC4)CCO3)ccc21 ZINC000115164878 668141508 /nfs/dbraw/zinc/14/15/08/668141508.db2.gz MGLMQYASAKXPNO-ZDUSSCGKSA-N 1 2 315.377 0.561 50 0 DCAALO Cn1nnc2cc(C(=O)NC[C@H]3C[N@H+](C4CC4)CCO3)ccc21 ZINC000115164878 668141515 /nfs/dbraw/zinc/14/15/15/668141515.db2.gz MGLMQYASAKXPNO-ZDUSSCGKSA-N 1 2 315.377 0.561 50 0 DCAALO Cc1cn2c(nc(C[N@@H+]3CC[C@](C)(O)[C@@H](O)C3)cc2=O)s1 ZINC000096148968 685111578 /nfs/dbraw/zinc/11/15/78/685111578.db2.gz LVOWSMQEQFQTTE-FZMZJTMJSA-N 1 2 309.391 0.382 50 0 DCAALO Cc1cn2c(nc(C[N@H+]3CC[C@](C)(O)[C@@H](O)C3)cc2=O)s1 ZINC000096148968 685111593 /nfs/dbraw/zinc/11/15/93/685111593.db2.gz LVOWSMQEQFQTTE-FZMZJTMJSA-N 1 2 309.391 0.382 50 0 DCAALO