smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nccnc1CC(=O)[O-] ZINC001164699122 719866379 /nfs/dbraw/zinc/86/63/79/719866379.db2.gz ADYZJGIBGXNEHB-SCLBCKFNSA-N 0 2 378.429 0.336 20 0 GCADLN O=C([O-])[C@@H](C(=O)N[C@H]1CCCN(c2cc(N3CCOCC3)nc[nH+]2)C1)C1CC1 ZINC000663042636 939850918 /nfs/dbraw/zinc/85/09/18/939850918.db2.gz VAJGLKUFNRQKBC-WMLDXEAASA-N 0 2 389.456 0.509 20 0 GCADLN O=C([O-])[C@@H](C(=O)N[C@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1)C1CC1 ZINC000663042636 939850920 /nfs/dbraw/zinc/85/09/20/939850920.db2.gz VAJGLKUFNRQKBC-WMLDXEAASA-N 0 2 389.456 0.509 20 0 GCADLN CC(=O)N1CCN([C@H]2CN(c3ccc(Cl)c(-c4nn[nH]n4)n3)C[C@@H]2C)CC1 ZINC000819796410 945292073 /nfs/dbraw/zinc/29/20/73/945292073.db2.gz HKHUPYKJBCUHSC-FZMZJTMJSA-N 0 2 390.879 0.904 20 0 GCADLN CC(C)C(=O)Nc1ccc(Oc2c(-c3nn[nH]n3)c(=O)n(C)c(=O)n2C)cc1 ZINC000820011670 945329860 /nfs/dbraw/zinc/32/98/60/945329860.db2.gz OATGBJNPFKJERU-UHFFFAOYSA-N 0 2 385.384 0.651 20 0 GCADLN O=C([O-])[C@@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CC[C@@H](Nc2cccc[nH+]2)CC1 ZINC001601854026 971082659 /nfs/dbraw/zinc/08/26/59/971082659.db2.gz LZIMPMCUDGFLOV-MJBXVCDLSA-N 0 2 381.454 0.763 20 0 GCADLN Cc1cc([C@H]2CCCN2C(=O)CCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)on1 ZINC001571266837 945553723 /nfs/dbraw/zinc/55/37/23/945553723.db2.gz AERSUTZXUFPPLU-LLVKDONJSA-N 0 2 386.372 0.179 20 0 GCADLN C[C@@H]1C[C@@H](Nc2ncc(-c3nn[nH]n3)cc2F)CCN1C(=O)Cc1ncn[nH]1 ZINC001571268102 945587860 /nfs/dbraw/zinc/58/78/60/945587860.db2.gz NYBQLAYFZNHDBK-KOLCDFICSA-N 0 2 386.395 0.553 20 0 GCADLN CSc1ccc(CCNC(=O)Cn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)cc1 ZINC001571279547 945782623 /nfs/dbraw/zinc/78/26/23/945782623.db2.gz RQZZDWZFZBJYKW-UHFFFAOYSA-N 0 2 387.425 0.210 20 0 GCADLN Cc1cc(-c2nn[nH]n2)c(=O)[nH]c1C(=O)N(CCN1CCOCC1)CC1CC1 ZINC001571282107 945826879 /nfs/dbraw/zinc/82/68/79/945826879.db2.gz CZSNTLZRCKLGJH-UHFFFAOYSA-N 0 2 387.444 0.460 20 0 GCADLN Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)N[C@H](C)CC[S@@](C)=O ZINC000822005137 945917693 /nfs/dbraw/zinc/91/76/93/945917693.db2.gz OXFUWSWKSJLVCQ-ZJJDNZPOSA-N 0 2 380.474 0.790 20 0 GCADLN CN(c1nccnc1-c1nn[nH]n1)[C@H]1CCCN(C(=O)C(F)C(F)(F)F)C1 ZINC001571285740 945925579 /nfs/dbraw/zinc/92/55/79/945925579.db2.gz MSILFYANAHFAFC-WPRPVWTQSA-N 0 2 388.329 0.984 20 0 GCADLN Cc1cc(-c2nn[nH]n2)c(=O)[nH]c1C(=O)NC[C@H]1CCC2(CCOCC2)CO1 ZINC001571286531 945950152 /nfs/dbraw/zinc/95/01/52/945950152.db2.gz KDTDYBMWDBOMOM-GFCCVEGCSA-N 0 2 388.428 0.981 20 0 GCADLN O=C(Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)Nc1nc2c(s1)CCCCC2 ZINC001571286942 945963338 /nfs/dbraw/zinc/96/33/38/945963338.db2.gz WMCWVCSSEAKAHB-UHFFFAOYSA-N 0 2 388.413 0.493 20 0 GCADLN C[C@@H](Cc1ccccc1Cl)NC(=O)Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001571295067 946152629 /nfs/dbraw/zinc/15/26/29/946152629.db2.gz OMEPVYHISPPNOT-VIFPVBQESA-N 0 2 389.803 0.530 20 0 GCADLN C[C@@H](NS(=O)(=O)c1cccnc1-c1nn[nH]n1)c1nc(C(F)(F)F)no1 ZINC001571295149 946154253 /nfs/dbraw/zinc/15/42/53/946154253.db2.gz UZTYYSJJSPESDN-RXMQYKEDSA-N 0 2 390.307 0.703 20 0 GCADLN Cc1cc(-c2nn[nH]n2)cc(C)c1C(=O)NCc1nnc(CS(C)(=O)=O)[nH]1 ZINC001571295673 946171082 /nfs/dbraw/zinc/17/10/82/946171082.db2.gz BTGGSYQYIYTRIJ-UHFFFAOYSA-N 0 2 390.429 0.076 20 0 GCADLN CC[C@H](NC(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)C1CCCCC1 ZINC001571295793 946174294 /nfs/dbraw/zinc/17/42/94/946174294.db2.gz GFLHGXFDCXSZBI-ZDUSSCGKSA-N 0 2 390.448 0.787 20 0 GCADLN Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c(-c2nn[nH]n2)c1 ZINC001571296129 946185730 /nfs/dbraw/zinc/18/57/30/946185730.db2.gz OTHXXCDPGPJKHO-SNVBAGLBSA-N 0 2 390.429 0.567 20 0 GCADLN CC(=O)NC1CCN(C(=O)CCc2c(C)[nH]c(=O)c(-c3nn[nH]n3)c2C)CC1 ZINC001573497047 946339861 /nfs/dbraw/zinc/33/98/61/946339861.db2.gz JFYPGEDIOICGPQ-UHFFFAOYSA-N 0 2 387.444 0.644 20 0 GCADLN Cc1cc(-c2nn[nH]n2)c(=O)[nH]c1C(=O)N1CSC[C@@H]1C(=O)N(C)C(C)C ZINC001571305906 946378329 /nfs/dbraw/zinc/37/83/29/946378329.db2.gz DANCROVNMAGRKD-LLVKDONJSA-N 0 2 391.457 0.658 20 0 GCADLN CC(=O)c1cc(-c2nn[nH]n2)ccc1NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC001573553673 946889921 /nfs/dbraw/zinc/88/99/21/946889921.db2.gz ZGFZFOKSUUAFFH-UHFFFAOYSA-N 0 2 379.340 0.093 20 0 GCADLN CC(=O)c1cccc(NC(=O)NCCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)c1 ZINC001573555914 946920184 /nfs/dbraw/zinc/92/01/84/946920184.db2.gz UDYGLNMHUUQYSW-UHFFFAOYSA-N 0 2 384.356 0.153 20 0 GCADLN CCCc1n[nH]c([C@H]2CN(C(=O)Cc3noc(C)c3-c3nn[nH]n3)CCO2)n1 ZINC000825352791 947164566 /nfs/dbraw/zinc/16/45/66/947164566.db2.gz QPJSCIRROJQXRM-LLVKDONJSA-N 0 2 387.404 0.376 20 0 GCADLN COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)NC[C@@H]1C[N@H+](C)CCN1C ZINC000326945578 971349189 /nfs/dbraw/zinc/34/91/89/971349189.db2.gz NKVVJNDOVGVPDE-LLVKDONJSA-N 0 2 391.877 0.571 20 0 GCADLN COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)NC[C@@H]1C[N@@H+](C)CCN1C ZINC000326945578 971349195 /nfs/dbraw/zinc/34/91/95/971349195.db2.gz NKVVJNDOVGVPDE-LLVKDONJSA-N 0 2 391.877 0.571 20 0 GCADLN C/C(=C/c1ccccc1)CN(C)C(=O)Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001573365215 947729247 /nfs/dbraw/zinc/72/92/47/947729247.db2.gz LQDQGPJNBYGZRJ-WQLSENKSSA-N 0 2 381.396 0.691 20 0 GCADLN Cc1ccnc(OC2CCN(c3c(-c4nn[nH]n4)c(=O)n(C)c(=O)n3C)CC2)c1 ZINC000826314855 947919087 /nfs/dbraw/zinc/91/90/87/947919087.db2.gz PGXNXYDTIPWLTR-UHFFFAOYSA-N 0 2 398.427 0.015 20 0 GCADLN Cc1onc(CC(=O)NCc2cccnc2N2CCN(C)CC2)c1-c1nn[nH]n1 ZINC000826347994 948063115 /nfs/dbraw/zinc/06/31/15/948063115.db2.gz OXAAAGHVYKUWJR-UHFFFAOYSA-N 0 2 397.443 0.169 20 0 GCADLN CC(=O)N(c1ccc(Nc2[nH]c(=O)n(C)c(=O)c2-c2nn[nH]n2)cc1)C1CC1 ZINC001573415501 948111101 /nfs/dbraw/zinc/11/11/01/948111101.db2.gz VMXGAOYYJYEEIS-UHFFFAOYSA-N 0 2 382.384 0.925 20 0 GCADLN C[C@H](CNC(=O)CCc1cn[nH]n1)Nc1nc(-c2nn[nH]n2)c(Cl)s1 ZINC001574915924 948773150 /nfs/dbraw/zinc/77/31/50/948773150.db2.gz ZGGJGPKVNYLROH-ZCFIWIBFSA-N 0 2 382.841 0.644 20 0 GCADLN C[C@H](CNC(=O)CCc1c[nH]nn1)Nc1nc(-c2nn[nH]n2)c(Cl)s1 ZINC001574915924 948773159 /nfs/dbraw/zinc/77/31/59/948773159.db2.gz ZGGJGPKVNYLROH-ZCFIWIBFSA-N 0 2 382.841 0.644 20 0 GCADLN C[C@H](CNC(=O)CCc1cncn1C)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001574916459 948775519 /nfs/dbraw/zinc/77/55/19/948775519.db2.gz BFHGHNTWCVGFOH-LLVKDONJSA-N 0 2 385.432 0.138 20 0 GCADLN C[C@H](CNC(=O)CCc1cncn1C)N(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001574916501 948775547 /nfs/dbraw/zinc/77/55/47/948775547.db2.gz CDXIDAPLDXERKU-LLVKDONJSA-N 0 2 385.432 0.138 20 0 GCADLN CC(C)c1nc(CCNC(=O)Cn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)cs1 ZINC001574425693 948879562 /nfs/dbraw/zinc/87/95/62/948879562.db2.gz KPZIKBBWXMASRM-UHFFFAOYSA-N 0 2 390.429 0.068 20 0 GCADLN CC(F)(F)c1ccc(CNC(=O)Cn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)cc1 ZINC001575241638 948979432 /nfs/dbraw/zinc/97/94/32/948979432.db2.gz DVTIIYLRFYQDCS-UHFFFAOYSA-N 0 2 391.338 0.557 20 0 GCADLN CC(C)C1CCC(NC(=O)CCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)CC1 ZINC001574090996 949001966 /nfs/dbraw/zinc/00/19/66/949001966.db2.gz LVNFOOWDYSXPER-UHFFFAOYSA-N 0 2 375.433 0.850 20 0 GCADLN CC(C)C1CCC(CNC(=O)Cn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)CC1 ZINC001574091010 949003459 /nfs/dbraw/zinc/00/34/59/949003459.db2.gz LZXKMJVKGXGATM-UHFFFAOYSA-N 0 2 375.433 0.708 20 0 GCADLN CC(C)[C@H]1OCCC[C@H]1CNC(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001574099508 949177776 /nfs/dbraw/zinc/17/77/76/949177776.db2.gz LNQONQLMYGSLQP-SMDDNHRTSA-N 0 2 391.432 0.087 20 0 GCADLN CC(C)[C@@H]1OCCC[C@H]1CNC(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001574099506 949179263 /nfs/dbraw/zinc/17/92/63/949179263.db2.gz LNQONQLMYGSLQP-FZMZJTMJSA-N 0 2 391.432 0.087 20 0 GCADLN C[C@@H]1CCC[C@@H](CNC(=O)N2CC(n3cc(-c4nn[nH]n4)c(=O)[nH]c3=O)C2)C1 ZINC001576151272 949215221 /nfs/dbraw/zinc/21/52/21/949215221.db2.gz FQLJUOUQQVJWMU-GHMZBOCLSA-N 0 2 388.432 0.522 20 0 GCADLN C[C@H]1CCC[C@H](C)C1NC(=O)N1CC(n2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)C1 ZINC001576151313 949218473 /nfs/dbraw/zinc/21/84/73/949218473.db2.gz GFEBLSADZQFQIN-UWVGGRQHSA-N 0 2 388.432 0.520 20 0 GCADLN C[C@@H]1[C@H](C(=O)NCCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)[C@H]1c1ccccc1 ZINC001575865546 949372369 /nfs/dbraw/zinc/37/23/69/949372369.db2.gz LSVWRPGPCFLSJP-GDLCADMTSA-N 0 2 381.396 0.295 20 0 GCADLN C[C@@H]1[C@@H](C(=O)NCCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)[C@H]1c1ccccc1 ZINC001575865555 949373656 /nfs/dbraw/zinc/37/36/56/949373656.db2.gz LSVWRPGPCFLSJP-ZLKJLUDKSA-N 0 2 381.396 0.295 20 0 GCADLN C[C@H](CNC(=O)Cc1nnc[nH]1)CNc1nc(Cl)c(-c2nn[nH]n2)s1 ZINC001574944588 949397893 /nfs/dbraw/zinc/39/78/93/949397893.db2.gz GAGKBZCQCRSJFQ-ZCFIWIBFSA-N 0 2 382.841 0.502 20 0 GCADLN C[C@@H](CNC(=O)Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)Cc1cccs1 ZINC001574945813 949418991 /nfs/dbraw/zinc/41/89/91/949418991.db2.gz OYCCKEWFYVNZHW-SECBINFHSA-N 0 2 375.414 0.186 20 0 GCADLN C[C@@H]1CCCC[C@@]1(CNc1ccc(-c2nn[nH]n2)nn1)NC(=O)c1cnn[nH]1 ZINC001576155985 949428648 /nfs/dbraw/zinc/42/86/48/949428648.db2.gz KYFDMFVGDBYSEM-HWPZZCPQSA-N 0 2 383.420 0.566 20 0 GCADLN C[C@@H]1CCCC[C@@]1(CNc1cnc(-c2nn[nH]n2)cn1)NC(=O)c1cnn[nH]1 ZINC001576157099 949475018 /nfs/dbraw/zinc/47/50/18/949475018.db2.gz PNNFUCWVXMOJJM-HWPZZCPQSA-N 0 2 383.420 0.566 20 0 GCADLN C[C@@H](CNC(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)c1ccccc1 ZINC001574949865 949512631 /nfs/dbraw/zinc/51/26/31/949512631.db2.gz FOYQLOJAOXKQSH-NSHDSACASA-N 0 2 384.400 0.232 20 0 GCADLN CC(C)(C)[C@@H](CNc1ccc(-c2nn[nH]n2)nn1)NC(=O)CCc1cnn[nH]1 ZINC001573815517 949650987 /nfs/dbraw/zinc/65/09/87/949650987.db2.gz IETRETOYTQVHPA-GFCCVEGCSA-N 0 2 385.436 0.350 20 0 GCADLN CC(C)(C)[C@H](CNc1ccnc(-c2nn[nH]n2)n1)NC(=O)C(F)C(F)(F)F ZINC001573815489 949653572 /nfs/dbraw/zinc/65/35/72/949653572.db2.gz IAWOXPCHRPWQDF-CBAPKCEASA-N 0 2 390.345 0.922 20 0 GCADLN C[C@H]1CCCC[C@@H]1CCNC(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001576170835 949743596 /nfs/dbraw/zinc/74/35/96/949743596.db2.gz NQCJOJNOFJQPTI-NWDGAFQWSA-N 0 2 375.433 0.852 20 0 GCADLN CC(C)(C)C1CC(NC(=O)NCCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)C1 ZINC001573823896 949847820 /nfs/dbraw/zinc/84/78/20/949847820.db2.gz AWFMGIHLNYUAGQ-UHFFFAOYSA-N 0 2 376.421 0.253 20 0 GCADLN CCCCn1c(N)c(N(CC)C(=O)C[N@H+]([C@@H](C)C(=O)[O-])C2CC2)c(=O)[nH]c1=O ZINC001589667106 949898465 /nfs/dbraw/zinc/89/84/65/949898465.db2.gz HPQGPHHWPIEMLE-NSHDSACASA-N 0 2 395.460 0.622 20 0 GCADLN CCCCn1c(N)c(N(CC)C(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C2CC2)c(=O)[nH]c1=O ZINC001589667106 949898492 /nfs/dbraw/zinc/89/84/92/949898492.db2.gz HPQGPHHWPIEMLE-NSHDSACASA-N 0 2 395.460 0.622 20 0 GCADLN C[C@@H]1[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCN1C(=O)Cc1cccnc1 ZINC001575887211 949900110 /nfs/dbraw/zinc/90/01/10/949900110.db2.gz OAFRKICCTCUXLI-BXUZGUMPSA-N 0 2 380.412 0.552 20 0 GCADLN C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)CNC(=O)c1[nH]nc2c1CCC2 ZINC001574968786 949907257 /nfs/dbraw/zinc/90/72/57/949907257.db2.gz SFQYWXHILKRBDI-SECBINFHSA-N 0 2 383.416 0.203 20 0 GCADLN C[C@@H](CC(=O)N1CCC[C@H](Nc2ccnc(-c3nn[nH]n3)n2)C1)n1ccnc1 ZINC001574484926 949911573 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CHTDXWHJGYESJI-KUHUBIRLSA-N 0 2 383.464 0.982 20 0 GCADLN C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(Cc2noc(CCCC(=O)[O-])n2)CC1 ZINC000825982627 601547798 /nfs/dbraw/zinc/54/77/98/601547798.db2.gz ITOPVQXVLNYVIH-AWEZNQCLSA-N 0 2 379.461 0.605 20 0 GCADLN C[C@H](C(=O)NCc1ccc(C(=O)[O-])cc1)[N@H+](C)CCN1CCCS1(=O)=O ZINC000652433746 601548921 /nfs/dbraw/zinc/54/89/21/601548921.db2.gz DKFRQRQGKKETTE-CYBMUJFWSA-N 0 2 383.470 0.357 20 0 GCADLN C[C@H](C(=O)NCc1ccc(C(=O)[O-])cc1)[N@@H+](C)CCN1CCCS1(=O)=O ZINC000652433746 601548923 /nfs/dbraw/zinc/54/89/23/601548923.db2.gz DKFRQRQGKKETTE-CYBMUJFWSA-N 0 2 383.470 0.357 20 0 GCADLN C[C@H](NC(=O)[C@H](C)[N@@H+]1CC[C@](F)(C(=O)[O-])C1)c1ccc(S(N)(=O)=O)cc1 ZINC000827622824 601551896 /nfs/dbraw/zinc/55/18/96/601551896.db2.gz RLLKBVXNEYLPLN-XMZIXOGTSA-N 0 2 387.433 0.398 20 0 GCADLN C[C@H](NC(=O)[C@H](C)[N@H+]1CC[C@](F)(C(=O)[O-])C1)c1ccc(S(N)(=O)=O)cc1 ZINC000827622824 601551898 /nfs/dbraw/zinc/55/18/98/601551898.db2.gz RLLKBVXNEYLPLN-XMZIXOGTSA-N 0 2 387.433 0.398 20 0 GCADLN COc1ccc(CN2CCN(C(=O)C[N@@H+]3CC[C@@](F)(C(=O)[O-])C3)CC2)cc1 ZINC000832315217 601554842 /nfs/dbraw/zinc/55/48/42/601554842.db2.gz VRFVVWKVHNNPJV-IBGZPJMESA-N 0 2 379.432 0.838 20 0 GCADLN COc1ccc(CN2CCN(C(=O)C[N@H+]3CC[C@@](F)(C(=O)[O-])C3)CC2)cc1 ZINC000832315217 601554843 /nfs/dbraw/zinc/55/48/43/601554843.db2.gz VRFVVWKVHNNPJV-IBGZPJMESA-N 0 2 379.432 0.838 20 0 GCADLN COc1ccc(C[NH+]2CCN(C(=O)CN3CC[C@@](F)(C(=O)[O-])C3)CC2)cc1 ZINC000832315217 601554845 /nfs/dbraw/zinc/55/48/45/601554845.db2.gz VRFVVWKVHNNPJV-IBGZPJMESA-N 0 2 379.432 0.838 20 0 GCADLN COc1ccc(C[NH+]2CCN(C(=O)CN3CCO[C@@H](CC(=O)[O-])C3)CC2)cc1 ZINC000832313779 601572257 /nfs/dbraw/zinc/57/22/57/601572257.db2.gz BJRGLMHFQHPZLE-SFHVURJKSA-N 0 2 391.468 0.515 20 0 GCADLN CCN1C(=O)[C@@H]2C[N@H+](CC(=O)NCc3ccc(NC(=O)[O-])cc3)CCN2C1=O ZINC000829745634 601587801 /nfs/dbraw/zinc/58/78/01/601587801.db2.gz SOWUJEZXQWXOBD-AWEZNQCLSA-N 0 2 389.412 0.361 20 0 GCADLN CCN1C(=O)[C@@H]2C[N@@H+](CC(=O)NCc3ccc(NC(=O)[O-])cc3)CCN2C1=O ZINC000829745634 601587803 /nfs/dbraw/zinc/58/78/03/601587803.db2.gz SOWUJEZXQWXOBD-AWEZNQCLSA-N 0 2 389.412 0.361 20 0 GCADLN COC(=O)C[C@H]1CN(c2nc(N3CCO[C@H](CC(=O)[O-])C3)[nH+]cc2C)CCO1 ZINC000831148755 601589292 /nfs/dbraw/zinc/58/92/92/601589292.db2.gz YSAXRDQHMSXBQY-KGLIPLIRSA-N 0 2 394.428 0.233 20 0 GCADLN O=C([O-])c1c2c(sc1NC(=O)C[N@H+](CCO)CCN1CCOCC1)CCC2 ZINC000833104094 601607550 /nfs/dbraw/zinc/60/75/50/601607550.db2.gz YAFXGNWZHPPEIP-UHFFFAOYSA-N 0 2 397.497 0.500 20 0 GCADLN O=C([O-])c1c2c(sc1NC(=O)C[N@@H+](CCO)CCN1CCOCC1)CCC2 ZINC000833104094 601607551 /nfs/dbraw/zinc/60/75/51/601607551.db2.gz YAFXGNWZHPPEIP-UHFFFAOYSA-N 0 2 397.497 0.500 20 0 GCADLN Cc1cc(C(=O)N2CC[NH+](CCn3cncn3)CC2)cc(C)c1OCC(=O)[O-] ZINC000832862100 601690220 /nfs/dbraw/zinc/69/02/20/601690220.db2.gz SDTSVZMVKNIGKT-UHFFFAOYSA-N 0 2 387.440 0.816 20 0 GCADLN N=C1NC(=O)[C@@H](CC(=O)N[C@]2(C(=O)[O-])CCC[N@H+](Cc3ccccc3)C2)S1 ZINC000833087519 601778317 /nfs/dbraw/zinc/77/83/17/601778317.db2.gz ANDWOARRBAOHRQ-FZKQIMNGSA-N 0 2 390.465 0.778 20 0 GCADLN N=C1NC(=O)[C@@H](CC(=O)N[C@]2(C(=O)[O-])CCC[N@@H+](Cc3ccccc3)C2)S1 ZINC000833087519 601778318 /nfs/dbraw/zinc/77/83/18/601778318.db2.gz ANDWOARRBAOHRQ-FZKQIMNGSA-N 0 2 390.465 0.778 20 0 GCADLN C[C@H](CS(=O)(=O)NCc1cccc(OCC[NH+]2CCOCC2)c1)C(=O)[O-] ZINC000827563105 601782119 /nfs/dbraw/zinc/78/21/19/601782119.db2.gz JKGAAEMVDAULRQ-CQSZACIVSA-N 0 2 386.470 0.538 20 0 GCADLN C[C@@H](CS(=O)(=O)NCc1ccccc1OCC[NH+]1CCOCC1)C(=O)[O-] ZINC000827563791 601783065 /nfs/dbraw/zinc/78/30/65/601783065.db2.gz SFMXDZGSHYKQQU-AWEZNQCLSA-N 0 2 386.470 0.538 20 0 GCADLN C[C@@H]1C[N@H+](Cn2nc(CCC(N)=O)n(C[C@H]3CCCO3)c2=S)C[C@@H]1C(=O)[O-] ZINC000828471113 601817461 /nfs/dbraw/zinc/81/74/61/601817461.db2.gz LEJSDFHUOMHDFR-UPJWGTAASA-N 0 2 397.501 0.621 20 0 GCADLN C[C@@H]1C[N@@H+](Cn2nc(CCC(N)=O)n(C[C@H]3CCCO3)c2=S)C[C@@H]1C(=O)[O-] ZINC000828471113 601817462 /nfs/dbraw/zinc/81/74/62/601817462.db2.gz LEJSDFHUOMHDFR-UPJWGTAASA-N 0 2 397.501 0.621 20 0 GCADLN CN1CCN(S(=O)(=O)N2CC[NH+](Cc3ccsc3C(=O)[O-])CC2)CC1 ZINC000830954710 601826624 /nfs/dbraw/zinc/82/66/24/601826624.db2.gz GOXBNEBBSYKKCO-UHFFFAOYSA-N 0 2 388.515 0.056 20 0 GCADLN C[C@H](Cn1cc[nH+]c1)NC(=O)NCc1ccc(CS(=O)(=O)CC(=O)[O-])cc1 ZINC000827596823 601850076 /nfs/dbraw/zinc/85/00/76/601850076.db2.gz ASWRHOFRXDVOTP-CYBMUJFWSA-N 0 2 394.453 0.770 20 0 GCADLN O=C([O-])c1cccc(N2CC(=O)N(C[NH+]3CCC4(CC3)OCCO4)C2=O)c1 ZINC000833329477 601873922 /nfs/dbraw/zinc/87/39/22/601873922.db2.gz DPRWJDPUVRSOLI-UHFFFAOYSA-N 0 2 375.381 0.950 20 0 GCADLN Cc1ccc(S(N)(=O)=O)cc1NC(=O)C[N@@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000832956868 601894822 /nfs/dbraw/zinc/89/48/22/601894822.db2.gz SGNRUOXHLNEVQK-NSHDSACASA-N 0 2 387.483 0.473 20 0 GCADLN Cc1ccc(S(N)(=O)=O)cc1NC(=O)C[N@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000832956868 601894826 /nfs/dbraw/zinc/89/48/26/601894826.db2.gz SGNRUOXHLNEVQK-NSHDSACASA-N 0 2 387.483 0.473 20 0 GCADLN Cc1cccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1-c1nn[nH]n1 ZINC000826303907 607532577 /nfs/dbraw/zinc/53/25/77/607532577.db2.gz LURIGAZYWRZYCY-UHFFFAOYSA-N 0 2 394.438 0.623 20 0 GCADLN Cc1cc(CN2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2=O)oc1C(=O)[O-] ZINC000832882491 601978905 /nfs/dbraw/zinc/97/89/05/601978905.db2.gz HZVUYZHFHCKRLX-UHFFFAOYSA-N 0 2 379.369 0.299 20 0 GCADLN O=C([O-])c1cc(F)ccc1CN1C(=O)C(=O)N(CCC[NH+]2CCOCC2)C1=O ZINC000833299154 601979491 /nfs/dbraw/zinc/97/94/91/601979491.db2.gz MZZLTFKSZGDYHV-UHFFFAOYSA-N 0 2 393.371 0.537 20 0 GCADLN CCOCC[N@@H+]1CCN(C(=O)C(=O)Nc2cccc(CC(=O)[O-])c2)C[C@@H]1C ZINC000737877507 602128472 /nfs/dbraw/zinc/12/84/72/602128472.db2.gz MZDVZGQKKGHZGS-AWEZNQCLSA-N 0 2 377.441 0.821 20 0 GCADLN CCOCC[N@H+]1CCN(C(=O)C(=O)Nc2cccc(CC(=O)[O-])c2)C[C@@H]1C ZINC000737877507 602128474 /nfs/dbraw/zinc/12/84/74/602128474.db2.gz MZDVZGQKKGHZGS-AWEZNQCLSA-N 0 2 377.441 0.821 20 0 GCADLN Cc1cccc(S(=O)(=O)N2CC[NH+](CCC(=O)N(C)C)CC2)c1C(=O)[O-] ZINC000832972458 602178027 /nfs/dbraw/zinc/17/80/27/602178027.db2.gz CRBWGUFAUGFORE-UHFFFAOYSA-N 0 2 383.470 0.478 20 0 GCADLN Nc1nsc(N2CC[NH+](C[C@H](O)COc3ccc(C(=O)[O-])cc3)CC2)n1 ZINC000833091453 602328614 /nfs/dbraw/zinc/32/86/14/602328614.db2.gz UQZPIGNLRFQCPE-LBPRGKRZSA-N 0 2 379.442 0.380 20 0 GCADLN O=C(CN1CCc2cn[nH]c2C1)Nc1c(-c2nn[nH]n2)cnn1-c1ccccc1 ZINC000826411546 607567761 /nfs/dbraw/zinc/56/77/61/607567761.db2.gz CNGOXHXAFFHXGK-UHFFFAOYSA-N 0 2 390.411 0.772 20 0 GCADLN CNc1cc(N2CCC[C@H]2CNC(=O)N[C@@H]2CCCN(C(=O)[O-])C2)nc[nH+]1 ZINC000828593508 604137623 /nfs/dbraw/zinc/13/76/23/604137623.db2.gz BNBITYLLWZBKSJ-OLZOCXBDSA-N 0 2 377.449 0.929 20 0 GCADLN CNc1cc(N2CCC[C@H]2CNC(=O)N[C@@H]2CCCN(C(=O)[O-])C2)[nH+]cn1 ZINC000828593508 604137626 /nfs/dbraw/zinc/13/76/26/604137626.db2.gz BNBITYLLWZBKSJ-OLZOCXBDSA-N 0 2 377.449 0.929 20 0 GCADLN CNc1cc(N2CCC[C@@H]2CNC(=O)N[C@@H]2CCCN(C(=O)[O-])C2)nc[nH+]1 ZINC000828593507 604137691 /nfs/dbraw/zinc/13/76/91/604137691.db2.gz BNBITYLLWZBKSJ-CHWSQXEVSA-N 0 2 377.449 0.929 20 0 GCADLN CNc1cc(N2CCC[C@@H]2CNC(=O)N[C@@H]2CCCN(C(=O)[O-])C2)[nH+]cn1 ZINC000828593507 604137693 /nfs/dbraw/zinc/13/76/93/604137693.db2.gz BNBITYLLWZBKSJ-CHWSQXEVSA-N 0 2 377.449 0.929 20 0 GCADLN COC[C@](C)(CC(=O)[O-])NC(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000831549377 604303912 /nfs/dbraw/zinc/30/39/12/604303912.db2.gz XRLKOAZKVQBJIE-IBGZPJMESA-N 0 2 392.456 0.506 20 0 GCADLN Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000819000235 604547998 /nfs/dbraw/zinc/54/79/98/604547998.db2.gz ZGLJKEHFYZPXPX-UHFFFAOYSA-N 0 2 376.413 0.488 20 0 GCADLN Cn1cc[nH+]c1[C@H]1CCN(C(=O)C(=O)N2C[C@@H](C(=O)[O-])Oc3ccccc32)C1 ZINC000833760956 604630052 /nfs/dbraw/zinc/63/00/52/604630052.db2.gz VPPIKWNRMMKSOA-WFASDCNBSA-N 0 2 384.392 0.615 20 0 GCADLN C[N@H+](CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@H]1CCCCNC1=O ZINC000830669534 604753374 /nfs/dbraw/zinc/75/33/74/604753374.db2.gz GOBDFMJJWJGWDE-SJORKVTESA-N 0 2 386.452 0.880 20 0 GCADLN 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CN1C(=O)N[C@@H](c2ccccc2)C(C(=O)[O-])=C1C[N@@H+]1C[C@@H]2C[C@H]1C[S@@]2=O ZINC001598555603 993052966 /nfs/dbraw/zinc/05/29/66/993052966.db2.gz QFBLXSGOIYQIAD-NPYOGYRESA-N 0 2 375.450 0.927 20 0 GCADLN CN1C(=O)N[C@@H](c2ccccc2)C(C(=O)[O-])=C1C[N@H+]1C[C@@H]2C[C@H]1C[S@@]2=O ZINC001598555603 993052973 /nfs/dbraw/zinc/05/29/73/993052973.db2.gz QFBLXSGOIYQIAD-NPYOGYRESA-N 0 2 375.450 0.927 20 0 GCADLN C[N@@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC001598556819 993065595 /nfs/dbraw/zinc/06/55/95/993065595.db2.gz SRPJCJNGHBYJQA-HXUWFJFHSA-N 0 2 391.468 0.842 20 0 GCADLN C[N@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC001598556819 993065603 /nfs/dbraw/zinc/06/56/03/993065603.db2.gz SRPJCJNGHBYJQA-HXUWFJFHSA-N 0 2 391.468 0.842 20 0 GCADLN CN1CC[C@@H]([NH+]2CCC(NS(=O)(=O)c3ccc(CC(=O)[O-])cc3)CC2)C1=O ZINC001598584611 993363793 /nfs/dbraw/zinc/36/37/93/993363793.db2.gz ASQVRWIZJGLPJQ-MRXNPFEDSA-N 0 2 395.481 0.287 20 0 GCADLN CN1CC[C@H]([NH+]2CCC(NS(=O)(=O)c3cc(F)ccc3C(=O)[O-])CC2)C1=O ZINC001598584592 993363897 /nfs/dbraw/zinc/36/38/97/993363897.db2.gz ANRXZRNAVGMSGX-AWEZNQCLSA-N 0 2 399.444 0.497 20 0 GCADLN CN1CC[C@H]([NH+]2CCC(NS(=O)(=O)c3csc(C(=O)[O-])c3)CC2)C1=O ZINC001598584637 993364996 /nfs/dbraw/zinc/36/49/96/993364996.db2.gz BNSVXCMNJAWYEQ-LBPRGKRZSA-N 0 2 387.483 0.420 20 0 GCADLN C[N@@H+]1CCC[C@@H]1c1nnc(N2CCO[C@H](C(=O)[O-])C2)n1C[C@@H]1CCCCO1 ZINC001598598372 993539478 /nfs/dbraw/zinc/53/94/78/993539478.db2.gz NCTSDQBAYXEXMB-ZNMIVQPWSA-N 0 2 379.461 0.904 20 0 GCADLN C[N@H+]1CCC[C@@H]1c1nnc(N2CCO[C@H](C(=O)[O-])C2)n1C[C@@H]1CCCCO1 ZINC001598598372 993539481 /nfs/dbraw/zinc/53/94/81/993539481.db2.gz NCTSDQBAYXEXMB-ZNMIVQPWSA-N 0 2 379.461 0.904 20 0 GCADLN C[N@@H+]1CCC[C@@H]1c1nnc(N2CCO[C@H](CC(=O)[O-])C2)n1C[C@H]1CCOC1 ZINC001598598977 993547952 /nfs/dbraw/zinc/54/79/52/993547952.db2.gz SPSGVJCOKMOXHU-RBSFLKMASA-N 0 2 379.461 0.761 20 0 GCADLN C[N@H+]1CCC[C@@H]1c1nnc(N2CCO[C@H](CC(=O)[O-])C2)n1C[C@H]1CCOC1 ZINC001598598977 993547955 /nfs/dbraw/zinc/54/79/55/993547955.db2.gz SPSGVJCOKMOXHU-RBSFLKMASA-N 0 2 379.461 0.761 20 0 GCADLN C[N@@H+]1CCC[C@@H]1c1nnc(N2CCO[C@@H](CC(=O)[O-])C2)n1C[C@@H]1CCOC1 ZINC001598598982 993548192 /nfs/dbraw/zinc/54/81/92/993548192.db2.gz SPSGVJCOKMOXHU-SOUVJXGZSA-N 0 2 379.461 0.761 20 0 GCADLN C[N@H+]1CCC[C@@H]1c1nnc(N2CCO[C@@H](CC(=O)[O-])C2)n1C[C@@H]1CCOC1 ZINC001598598982 993548198 /nfs/dbraw/zinc/54/81/98/993548198.db2.gz SPSGVJCOKMOXHU-SOUVJXGZSA-N 0 2 379.461 0.761 20 0 GCADLN C[N@@H+]1CCC[C@@H]1c1nnc(N2CCO[C@H](CC(=O)[O-])C2)n1C[C@H]1CCCO1 ZINC001598600061 993562559 /nfs/dbraw/zinc/56/25/59/993562559.db2.gz ZNNPNQNIEXNLFF-RBSFLKMASA-N 0 2 379.461 0.904 20 0 GCADLN C[N@H+]1CCC[C@@H]1c1nnc(N2CCO[C@H](CC(=O)[O-])C2)n1C[C@H]1CCCO1 ZINC001598600061 993562564 /nfs/dbraw/zinc/56/25/64/993562564.db2.gz ZNNPNQNIEXNLFF-RBSFLKMASA-N 0 2 379.461 0.904 20 0 GCADLN C[N@@H+]1CCCC[C@@H]1c1nnc(N2CCO[C@H](C(=O)[O-])C2)n1C[C@@H]1CCOC1 ZINC001598601384 993576032 /nfs/dbraw/zinc/57/60/32/993576032.db2.gz ZICVMUJLNNYZTR-ZNMIVQPWSA-N 0 2 379.461 0.761 20 0 GCADLN C[N@H+]1CCCC[C@@H]1c1nnc(N2CCO[C@H](C(=O)[O-])C2)n1C[C@@H]1CCOC1 ZINC001598601384 993576038 /nfs/dbraw/zinc/57/60/38/993576038.db2.gz ZICVMUJLNNYZTR-ZNMIVQPWSA-N 0 2 379.461 0.761 20 0 GCADLN C[C@@H](NC(=O)N1CCOc2c(cccc2C(=O)[O-])C1)[C@H]1CN(C)CC[N@@H+]1C ZINC001593062760 993580696 /nfs/dbraw/zinc/58/06/96/993580696.db2.gz MPOMBIRKQYHPKS-CZUORRHYSA-N 0 2 376.457 0.923 20 0 GCADLN C[C@@H](NC(=O)N1CCOc2c(cccc2C(=O)[O-])C1)[C@H]1CN(C)CC[N@H+]1C ZINC001593062760 993580698 /nfs/dbraw/zinc/58/06/98/993580698.db2.gz MPOMBIRKQYHPKS-CZUORRHYSA-N 0 2 376.457 0.923 20 0 GCADLN COc1ccc(NC(=O)NC(=O)C[N@@H+]2CCC[C@H]2C(=O)NCC(=O)[O-])cc1 ZINC001599593228 993714816 /nfs/dbraw/zinc/71/48/16/993714816.db2.gz YWDPEWCUOIYTBB-ZDUSSCGKSA-N 0 2 378.385 0.009 20 0 GCADLN COc1ccc(NC(=O)NC(=O)C[N@H+]2CCC[C@H]2C(=O)NCC(=O)[O-])cc1 ZINC001599593228 993714826 /nfs/dbraw/zinc/71/48/26/993714826.db2.gz YWDPEWCUOIYTBB-ZDUSSCGKSA-N 0 2 378.385 0.009 20 0 GCADLN Cn1nc(NC(=O)N2CC[N@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1C(=O)[O-] ZINC001598609231 993733784 /nfs/dbraw/zinc/73/37/84/993733784.db2.gz QXTYNLSEKHJBJF-NSHDSACASA-N 0 2 396.448 0.791 20 0 GCADLN Cn1nc(NC(=O)N2CC[N@@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1C(=O)[O-] ZINC001598609231 993733787 /nfs/dbraw/zinc/73/37/87/993733787.db2.gz QXTYNLSEKHJBJF-NSHDSACASA-N 0 2 396.448 0.791 20 0 GCADLN C[NH+]1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)CCCC(=O)[O-])CC3)CC1 ZINC001598613405 993828100 /nfs/dbraw/zinc/82/81/00/993828100.db2.gz SFCLFSGXPHPVKJ-AWEZNQCLSA-N 0 2 391.472 0.204 20 0 GCADLN COc1ccc(S(=O)(=O)N2CC[C@H](C[NH+]3CCOCC3)C2)c(C(=O)[O-])c1 ZINC001599610052 993939624 /nfs/dbraw/zinc/93/96/24/993939624.db2.gz FKXDRJIKJAWERE-CYBMUJFWSA-N 0 2 384.454 0.736 20 0 GCADLN COc1ccc(S(=O)(=O)N2CC[NH+]([C@@H]3CCC[C@H]3O)CC2)cc1C(=O)[O-] ZINC001599611222 993956953 /nfs/dbraw/zinc/95/69/53/993956953.db2.gz XNRAPDLNHZXKFU-HUUCEWRRSA-N 0 2 384.454 0.613 20 0 GCADLN C[N@@H+]1CCc2c(cccc2S(=O)(=O)N[C@@H](CCC2OCCO2)C(=O)[O-])C1 ZINC001598626679 994106985 /nfs/dbraw/zinc/10/69/85/994106985.db2.gz IGWLSRSQKZYSBE-AWEZNQCLSA-N 0 2 384.454 0.559 20 0 GCADLN C[N@H+]1CCc2c(cccc2S(=O)(=O)N[C@@H](CCC2OCCO2)C(=O)[O-])C1 ZINC001598626679 994106991 /nfs/dbraw/zinc/10/69/91/994106991.db2.gz IGWLSRSQKZYSBE-AWEZNQCLSA-N 0 2 384.454 0.559 20 0 GCADLN CNC(=O)C[N@@H+]1CCCN(CC(=O)Nc2sc(C)c(C)c2C(=O)[O-])CC1 ZINC001598643617 994350068 /nfs/dbraw/zinc/35/00/68/994350068.db2.gz SKZUMDDSNQMYNF-UHFFFAOYSA-N 0 2 382.486 0.755 20 0 GCADLN CNC(=O)C[N@H+]1CCCN(CC(=O)Nc2sc(C)c(C)c2C(=O)[O-])CC1 ZINC001598643617 994350078 /nfs/dbraw/zinc/35/00/78/994350078.db2.gz SKZUMDDSNQMYNF-UHFFFAOYSA-N 0 2 382.486 0.755 20 0 GCADLN CNC(=O)COc1cc(C(=O)[O-])ccc1NC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC001598646699 994383330 /nfs/dbraw/zinc/38/33/30/994383330.db2.gz WPZWUEIQXYUZLN-LCYFTJDESA-N 0 2 391.424 0.727 20 0 GCADLN C[C@@]([NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1)(C(=O)[O-])c1ccccc1 ZINC001593236747 994407809 /nfs/dbraw/zinc/40/78/09/994407809.db2.gz ILXWODNHNYDLJG-KRWDZBQOSA-N 0 2 377.422 0.862 20 0 GCADLN CNC(=O)N[C@H]1CC[N@@H+]([C@@H](C)C(=O)Nc2cc(C(=O)[O-])ccc2C(=O)OC)C1 ZINC001598653468 994482784 /nfs/dbraw/zinc/48/27/84/994482784.db2.gz RXXXFCSBVBPVFG-JQWIXIFHSA-N 0 2 392.412 0.502 20 0 GCADLN CNC(=O)N[C@H]1CC[N@H+]([C@@H](C)C(=O)Nc2cc(C(=O)[O-])ccc2C(=O)OC)C1 ZINC001598653468 994482791 /nfs/dbraw/zinc/48/27/91/994482791.db2.gz RXXXFCSBVBPVFG-JQWIXIFHSA-N 0 2 392.412 0.502 20 0 GCADLN CNS(=O)(=O)C[C@@H]1CCC[N@H+](CC(=O)Nc2ccsc2C(=O)[O-])C1 ZINC001598670865 994753617 /nfs/dbraw/zinc/75/36/17/994753617.db2.gz KCZRLKVDDKDSHR-SNVBAGLBSA-N 0 2 375.472 0.646 20 0 GCADLN CNS(=O)(=O)C[C@@H]1CCC[N@@H+](CC(=O)Nc2ccsc2C(=O)[O-])C1 ZINC001598670865 994753628 /nfs/dbraw/zinc/75/36/28/994753628.db2.gz KCZRLKVDDKDSHR-SNVBAGLBSA-N 0 2 375.472 0.646 20 0 GCADLN CNS(=O)(=O)c1ccccc1N1CC[NH+](Cc2cc(C(=O)[O-])n(C)c2)CC1 ZINC001598675927 994843108 /nfs/dbraw/zinc/84/31/08/994843108.db2.gz PQEOGKDOWJCVMS-UHFFFAOYSA-N 0 2 392.481 0.954 20 0 GCADLN COc1cccc(C[NH+]2CCN(C(=O)CN3CCC[C@@H](C(=O)[O-])C3=O)CC2)c1 ZINC001599673844 994861623 /nfs/dbraw/zinc/86/16/23/994861623.db2.gz XKUDRIMXGCZDOW-QGZVFWFLSA-N 0 2 389.452 0.663 20 0 GCADLN COC(=O)[C@H]1CN(C(=O)NCc2cccc(Cn3cc[nH+]c3)c2)C[C@@H]1C(=O)[O-] ZINC001598806257 996189560 /nfs/dbraw/zinc/18/95/60/996189560.db2.gz COJVFAJLQIBIKI-HOTGVXAUSA-N 0 2 386.408 0.947 20 0 GCADLN COC(=O)[C@H]1CN(C(=O)Cn2c(C)[nH+]c3cc(F)c(F)cc32)C[C@@H]1C(=O)[O-] ZINC001598811114 996232742 /nfs/dbraw/zinc/23/27/42/996232742.db2.gz WMGGMGGJRNMUHM-UWVGGRQHSA-N 0 2 381.335 0.955 20 0 GCADLN COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(CC(=O)[O-])c(F)c2)CC[N@H+](C)C1 ZINC001598820138 996316329 /nfs/dbraw/zinc/31/63/29/996316329.db2.gz RSRKJLFYBWURQI-LBPRGKRZSA-N 0 2 388.417 0.178 20 0 GCADLN 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375.406 0.884 20 0 GCADLN O=C(CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1)NCc1n[nH]c(=O)[nH]1 ZINC000748056679 1184132304 /nfs/dbraw/zinc/13/23/04/1184132304.db2.gz DESKTOZKYATGAO-UHFFFAOYSA-N 0 2 394.457 0.559 20 0 GCADLN Cc1nn(C)c(C)c1S(=O)(=O)Nc1cccc(C(=O)NCCC(N)=O)c1 ZINC000274712194 1184210328 /nfs/dbraw/zinc/21/03/28/1184210328.db2.gz AEZFOSRRTDYNQW-UHFFFAOYSA-N 0 2 379.442 0.443 20 0 GCADLN O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000021343176 1184273977 /nfs/dbraw/zinc/27/39/77/1184273977.db2.gz LHPOZRZXXQZGBB-UHFFFAOYSA-N 0 2 391.409 0.892 20 0 GCADLN C[C@H](OC[C@H]1CCCCO1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000066307488 1184292421 /nfs/dbraw/zinc/29/24/21/1184292421.db2.gz RPVWVZGGWLLCGR-QWHCGFSZSA-N 0 2 398.485 0.715 20 0 GCADLN CC(C)(C)CC[NH+]1CCN(C(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000069269438 1184366709 /nfs/dbraw/zinc/36/67/09/1184366709.db2.gz CZDOTRFGMWZWKN-SFHVURJKSA-N 0 2 394.560 0.748 20 0 GCADLN O=C(C[NH+]1CCC(NC(=O)CSc2n[nH]c(=O)[n-]2)CC1)Nc1ccccc1 ZINC000274903187 1184420311 /nfs/dbraw/zinc/42/03/11/1184420311.db2.gz QMKHADABEVAZRY-UHFFFAOYSA-N 0 2 390.469 0.409 20 0 GCADLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000274900380 1184421521 /nfs/dbraw/zinc/42/15/21/1184421521.db2.gz HXTLZFXXFUQAJJ-CQSZACIVSA-N 0 2 378.410 0.659 20 0 GCADLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000274900380 1184421527 /nfs/dbraw/zinc/42/15/27/1184421527.db2.gz HXTLZFXXFUQAJJ-CQSZACIVSA-N 0 2 378.410 0.659 20 0 GCADLN CCOCCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1 ZINC000274977631 1184446872 /nfs/dbraw/zinc/44/68/72/1184446872.db2.gz XFWYGSOOIMYAOI-OAHLLOKOSA-N 0 2 383.426 0.799 20 0 GCADLN CCOCCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1 ZINC000274977631 1184446873 /nfs/dbraw/zinc/44/68/73/1184446873.db2.gz XFWYGSOOIMYAOI-OAHLLOKOSA-N 0 2 383.426 0.799 20 0 GCADLN CC(=O)N1CCc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c[nH+]3)C(=O)[O-])cc21 ZINC000274992707 1184449863 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0 2 392.504 0.511 20 0 GCADLN COCCNC(=O)Cn1cc(NS(=O)(=O)c2cccc(OC)c2F)cn1 ZINC000655567945 1184588866 /nfs/dbraw/zinc/58/88/66/1184588866.db2.gz BKLPLQRMXYNDGU-UHFFFAOYSA-N 0 2 386.405 0.594 20 0 GCADLN COc1cc2c(cc1S(=O)(=O)Nc1ccnc3ncnn31)OCC(=O)N2 ZINC000430356042 1184611751 /nfs/dbraw/zinc/61/17/51/1184611751.db2.gz JYQVKMYYFOTJHE-UHFFFAOYSA-N 0 2 376.354 0.265 20 0 GCADLN O=c1[nH][nH]c(=O)n1-c1ccc(NS(=O)(=O)c2cnn([C@@H]3CCOC3)c2)cc1 ZINC000655581413 1184615779 /nfs/dbraw/zinc/61/57/79/1184615779.db2.gz YQEFIECYAOEFEM-GFCCVEGCSA-N 0 2 392.397 0.637 20 0 GCADLN CC(=O)N1CCN(Cc2cccc(NS(=O)(=O)c3ccnn3C)c2)CC1 ZINC000275484098 1184685140 /nfs/dbraw/zinc/68/51/40/1184685140.db2.gz JQQIULFSEVWTKY-UHFFFAOYSA-N 0 2 377.470 0.885 20 0 GCADLN NC(=O)c1cc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)nn1-c1ccccc1 ZINC000510268707 1184712029 /nfs/dbraw/zinc/71/20/29/1184712029.db2.gz IJSAILZGCWGBLN-NSHDSACASA-N 0 2 381.396 0.815 20 0 GCADLN CC(C)[C@H](CNC(=O)C(=O)NCC[NH+]1CCN(c2ccccc2)CC1)C(=O)[O-] ZINC000655979486 1184915928 /nfs/dbraw/zinc/91/59/28/1184915928.db2.gz FYQQNBORIONNAF-KRWDZBQOSA-N 0 2 390.484 0.398 20 0 GCADLN C[C@H](CNC(=O)C(=O)N[C@H](c1ccc(Cl)cc1)[C@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000655992792 1184925467 /nfs/dbraw/zinc/92/54/67/1184925467.db2.gz GXYRTFYZGBPNLG-KCPJHIHWSA-N 0 2 397.859 0.665 20 0 GCADLN C[C@H](CNC(=O)C(=O)N[C@H](c1ccc(Cl)cc1)[C@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000655992792 1184925473 /nfs/dbraw/zinc/92/54/73/1184925473.db2.gz GXYRTFYZGBPNLG-KCPJHIHWSA-N 0 2 397.859 0.665 20 0 GCADLN COC(=O)CCc1nnc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)s1 ZINC000471494409 1184966116 /nfs/dbraw/zinc/96/61/16/1184966116.db2.gz BSHHFFBINBFBOS-UHFFFAOYSA-N 0 2 395.426 0.420 20 0 GCADLN CCCn1nccc1NS(=O)(=O)c1cc(S(N)(=O)=O)c(Cl)cc1N ZINC001210917144 1185160423 /nfs/dbraw/zinc/16/04/23/1185160423.db2.gz PRBRAIFTTCKNLG-UHFFFAOYSA-N 0 2 393.878 0.977 20 0 GCADLN CN(C)[S@](C)(=O)=NS(=O)(=O)NC1(C(=O)OC(C)(C)C)CCOCC1 ZINC001670593740 1185198369 /nfs/dbraw/zinc/19/83/69/1185198369.db2.gz OWMACRURLYNZPC-HSZRJFAPSA-N 0 2 385.508 0.286 20 0 GCADLN Cc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CC[C@H](O)C3)cc2)n1 ZINC000656231792 1185248122 /nfs/dbraw/zinc/24/81/22/1185248122.db2.gz FFPYJBPQXHRKDY-ZDUSSCGKSA-N 0 2 397.478 0.946 20 0 GCADLN C[C@@H](CNS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ncn(C)n1)C1CC1 ZINC000656373703 1185493935 /nfs/dbraw/zinc/49/39/35/1185493935.db2.gz RNSUIQBWYHOYGT-NSHDSACASA-N 0 2 399.498 0.940 20 0 GCADLN O=c1[nH]nc([C@H]2CCCN(S(=O)(=O)c3cccc(-n4cnnn4)c3)C2)[nH]1 ZINC000581454550 1185696474 /nfs/dbraw/zinc/69/64/74/1185696474.db2.gz MYODHWGBJGHHPG-JTQLQIEISA-N 0 2 376.402 0.054 20 0 GCADLN Cc1nc(-c2ncccn2)[n-]c(=O)c1CC(=O)N1CC[N@@H+](C[C@@H](C)O)C[C@H]1C ZINC000276282359 1185715173 /nfs/dbraw/zinc/71/51/73/1185715173.db2.gz BTWSFKJNMMWREP-CHWSQXEVSA-N 0 2 386.456 0.404 20 0 GCADLN Cc1nc(-c2ncccn2)[n-]c(=O)c1CC(=O)N1CC[N@H+](C[C@@H](C)O)C[C@H]1C ZINC000276282359 1185715177 /nfs/dbraw/zinc/71/51/77/1185715177.db2.gz 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SFAJCEWKEWFEEA-ZDUSSCGKSA-N 0 2 379.461 0.461 20 0 GCADLN CCOCC[N@@H+]1CCN(C(=O)C(=O)Nc2ccccc2CC(=O)[O-])C[C@@H]1C ZINC000818232551 601472609 /nfs/dbraw/zinc/47/26/09/601472609.db2.gz DEHBXGYGLONAIO-AWEZNQCLSA-N 0 2 377.441 0.821 20 0 GCADLN CCOCC[N@H+]1CCN(C(=O)C(=O)Nc2ccccc2CC(=O)[O-])C[C@@H]1C ZINC000818232551 601472611 /nfs/dbraw/zinc/47/26/11/601472611.db2.gz DEHBXGYGLONAIO-AWEZNQCLSA-N 0 2 377.441 0.821 20 0 GCADLN C[C@H]1CN(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@H]1C(=O)[O-] ZINC000828353676 601485859 /nfs/dbraw/zinc/48/58/59/601485859.db2.gz AAEOINFWADNACT-LSDHHAIUSA-N 0 2 389.456 0.482 20 0 GCADLN C[C@@H]1CN(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@H]1C(=O)[O-] ZINC000828353674 601485863 /nfs/dbraw/zinc/48/58/63/601485863.db2.gz AAEOINFWADNACT-HUUCEWRRSA-N 0 2 389.456 0.482 20 0 GCADLN C[C@@H]1C[N@H+](CC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)C[C@@H]1C(=O)[O-] ZINC000828432915 601506513 /nfs/dbraw/zinc/50/65/13/601506513.db2.gz PGEQKSLVFRBHTF-KBMXLJTQSA-N 0 2 386.514 0.987 20 0 GCADLN C[C@@H]1C[N@@H+](CC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)C[C@@H]1C(=O)[O-] ZINC000828432915 601506515 /nfs/dbraw/zinc/50/65/15/601506515.db2.gz PGEQKSLVFRBHTF-KBMXLJTQSA-N 0 2 386.514 0.987 20 0 GCADLN C[C@@H]1C[N@H+](CC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)C[C@@H]1C(=O)[O-] ZINC000828432911 601506742 /nfs/dbraw/zinc/50/67/42/601506742.db2.gz PGEQKSLVFRBHTF-BMFZPTHFSA-N 0 2 386.514 0.987 20 0 GCADLN C[C@@H]1C[N@@H+](CC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)C[C@@H]1C(=O)[O-] ZINC000828432911 601506744 /nfs/dbraw/zinc/50/67/44/601506744.db2.gz PGEQKSLVFRBHTF-BMFZPTHFSA-N 0 2 386.514 0.987 20 0 GCADLN CC[C@@H]1C[N@H+](CCn2cccn2)CCN1S(=O)(=O)CC1(CC(=O)[O-])CC1 ZINC000829151895 601516196 /nfs/dbraw/zinc/51/61/96/601516196.db2.gz UFPKPSGFWLLWBW-OAHLLOKOSA-N 0 2 384.502 0.864 20 0 GCADLN CC[C@@H]1C[N@@H+](CCn2cccn2)CCN1S(=O)(=O)CC1(CC(=O)[O-])CC1 ZINC000829151895 601516200 /nfs/dbraw/zinc/51/62/00/601516200.db2.gz UFPKPSGFWLLWBW-OAHLLOKOSA-N 0 2 384.502 0.864 20 0 GCADLN CC[C@H]1C[N@H+](CCn2cccn2)CCN1S(=O)(=O)CC1(CC(=O)[O-])CC1 ZINC000829151893 601516208 /nfs/dbraw/zinc/51/62/08/601516208.db2.gz UFPKPSGFWLLWBW-HNNXBMFYSA-N 0 2 384.502 0.864 20 0 GCADLN CC[C@H]1C[N@@H+](CCn2cccn2)CCN1S(=O)(=O)CC1(CC(=O)[O-])CC1 ZINC000829151893 601516211 /nfs/dbraw/zinc/51/62/11/601516211.db2.gz UFPKPSGFWLLWBW-HNNXBMFYSA-N 0 2 384.502 0.864 20 0 GCADLN C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000262290017 601578098 /nfs/dbraw/zinc/57/80/98/601578098.db2.gz NHNQCMOUOOLNBF-IAQYHMDHSA-N 0 2 381.454 0.551 20 0 GCADLN C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000262290017 601578100 /nfs/dbraw/zinc/57/81/00/601578100.db2.gz NHNQCMOUOOLNBF-IAQYHMDHSA-N 0 2 381.454 0.551 20 0 GCADLN COC(=O)c1nscc1S(=O)(=O)N1CC[NH+]([C@@H](C)CC(=O)[O-])CC1 ZINC000831471801 601582822 /nfs/dbraw/zinc/58/28/22/601582822.db2.gz VKIWNYKBGSLVPG-VIFPVBQESA-N 0 2 377.444 0.099 20 0 GCADLN CCN1C(=O)[C@H]2C[N@@H+]([C@@H](C)C(=O)NCc3ccc(C(=O)[O-])cc3)CCN2C1=O ZINC000829744476 601587905 /nfs/dbraw/zinc/58/79/05/601587905.db2.gz JOXWAKVYUDKLIO-SWLSCSKDSA-N 0 2 388.424 0.358 20 0 GCADLN CCN1C(=O)[C@H]2C[N@H+]([C@@H](C)C(=O)NCc3ccc(C(=O)[O-])cc3)CCN2C1=O ZINC000829744476 601587906 /nfs/dbraw/zinc/58/79/06/601587906.db2.gz JOXWAKVYUDKLIO-SWLSCSKDSA-N 0 2 388.424 0.358 20 0 GCADLN COC(=O)C[C@@H]1CN(c2nc(N3CCO[C@H](CC(=O)[O-])C3)c(C)c[nH+]2)CCO1 ZINC000831147398 601589297 /nfs/dbraw/zinc/58/92/97/601589297.db2.gz ALCOYCMHEKSLGY-ZIAGYGMSSA-N 0 2 394.428 0.233 20 0 GCADLN O=C([O-])[C@@H](NC(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1ccccc1F ZINC000833124509 601747509 /nfs/dbraw/zinc/74/75/09/601747509.db2.gz HGECYKQWMUPJDW-DYVFJYSZSA-N 0 2 393.415 0.248 20 0 GCADLN CN1CC[NH+](Cc2cccc(NC(=O)C(=O)NCC(C)(C)C(=O)[O-])c2)CC1 ZINC000830954931 601765861 /nfs/dbraw/zinc/76/58/61/601765861.db2.gz RYCAWJNUQPIBDG-UHFFFAOYSA-N 0 2 376.457 0.600 20 0 GCADLN 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0.925 20 0 GCADLN CCOCCO[N-]C(=O)C(=O)N[C@H](c1ccc(Cl)cc1)[C@@H]1C[N@H+](C)CCO1 ZINC000809443448 1205625440 /nfs/dbraw/zinc/62/54/40/1205625440.db2.gz UOANIBRFXUDXJH-JKSUJKDBSA-N 0 2 399.875 0.912 20 0 GCADLN CCOCCO[N-]C(=O)C(=O)N[C@H](c1ccc(Cl)cc1)[C@@H]1C[N@@H+](C)CCO1 ZINC000809443448 1205625442 /nfs/dbraw/zinc/62/54/42/1205625442.db2.gz UOANIBRFXUDXJH-JKSUJKDBSA-N 0 2 399.875 0.912 20 0 GCADLN CCCNC(=O)Cc1csc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)n1 ZINC001132608509 1205646702 /nfs/dbraw/zinc/64/67/02/1205646702.db2.gz VZTKEBIGEYAWPH-UHFFFAOYSA-N 0 2 375.414 0.235 20 0 GCADLN CC(C)OCCO[N-]C(=O)C(=O)Nc1cccc(C[NH+]2CCN(C)CC2)c1 ZINC000813055742 1205672222 /nfs/dbraw/zinc/67/22/22/1205672222.db2.gz UININYKTOKCYBL-UHFFFAOYSA-N 0 2 378.473 0.845 20 0 GCADLN CS(=O)(=O)Nc1ccc(C(=O)NCc2n[nH]c(C3CCOCC3)n2)cn1 ZINC001170703347 1205674797 /nfs/dbraw/zinc/67/47/97/1205674797.db2.gz ASXIRSMHIPFZPS-UHFFFAOYSA-N 0 2 380.430 0.395 20 0 GCADLN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CC2SC(=N)NC2=O)C1=O ZINC000813388416 1205675831 /nfs/dbraw/zinc/67/58/31/1205675831.db2.gz LNUWUXJBDVXVCP-GTNSWQLSSA-N 0 2 389.437 0.517 20 0 GCADLN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[C@@H]2SC(=N)NC2=O)C1=O ZINC000813388416 1205675832 /nfs/dbraw/zinc/67/58/32/1205675832.db2.gz LNUWUXJBDVXVCP-GTNSWQLSSA-N 0 2 389.437 0.517 20 0 GCADLN CNC(=O)c1ccc(C(=O)NN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)cn1 ZINC000813550397 1205677554 /nfs/dbraw/zinc/67/75/54/1205677554.db2.gz YAIPADVBCLLTLG-IBGZPJMESA-N 0 2 397.391 0.562 20 0 GCADLN O=C(c1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C[C@H](CO)[C@H](CO)C1 ZINC001174854271 1205732977 /nfs/dbraw/zinc/73/29/77/1205732977.db2.gz WCLRHNVWAQTGGE-BETUJISGSA-N 0 2 397.478 0.617 20 0 GCADLN C[C@]1(NC(=O)C(F)(F)F)CCN(C(=O)c2ccc(NS(C)(=O)=O)nc2)C1 ZINC001174912859 1205733194 /nfs/dbraw/zinc/73/31/94/1205733194.db2.gz QGEOAFCILVANAK-ZDUSSCGKSA-N 0 2 394.375 0.736 20 0 GCADLN Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)Nc1ccc(F)cn1 ZINC001175850926 1205741742 /nfs/dbraw/zinc/74/17/42/1205741742.db2.gz NXFHGLIHVOKCII-UHFFFAOYSA-N 0 2 380.810 0.905 20 0 GCADLN O=[P@]1([O-])O[C@@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4Nc3[nH]cc[nH+]3)[C@H]2O1 ZINC001176082263 1205743521 /nfs/dbraw/zinc/74/35/21/1205743521.db2.gz BRVSSQQNGNNJFU-CIPNSKCISA-N 0 2 395.272 0.067 20 0 GCADLN O=[P@]1([O-])OC[C@H]2O[C@@H](n3cnc4c3ncnc4Nc3[nH]cc[nH+]3)[C@@H](O)[C@@H]2O1 ZINC001176081906 1205743591 /nfs/dbraw/zinc/74/35/91/1205743591.db2.gz JPQIQTGFVKFZFF-IQEPQDSISA-N 0 2 395.272 0.067 20 0 GCADLN Cn1cc(NS(=O)(=O)c2ccsc2C(=O)NCCc2cc[nH]n2)cn1 ZINC001176542072 1205748375 /nfs/dbraw/zinc/74/83/75/1205748375.db2.gz GIHDICOXLQGCIB-UHFFFAOYSA-N 0 2 380.455 0.978 20 0 GCADLN Cn1nnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ncccc3F)cc2)n1 ZINC001176641008 1205750565 /nfs/dbraw/zinc/75/05/65/1205750565.db2.gz OCBGIZUFVSOZID-UHFFFAOYSA-N 0 2 391.388 0.726 20 0 GCADLN Cc1cc(C(F)F)n(CC(=O)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])n1 ZINC001177005688 1205759862 /nfs/dbraw/zinc/75/98/62/1205759862.db2.gz FXAUIKAKFLCYGT-NSHDSACASA-N 0 2 398.370 0.171 20 0 GCADLN Cc1cc(C(F)F)n(CC(=O)NCCC(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])n1 ZINC001177005688 1205759863 /nfs/dbraw/zinc/75/98/63/1205759863.db2.gz FXAUIKAKFLCYGT-NSHDSACASA-N 0 2 398.370 0.171 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)Cc1cc(Cl)ccn1 ZINC001177661843 1205773571 /nfs/dbraw/zinc/77/35/71/1205773571.db2.gz MHXBJSWVRDMLCJ-ZDUSSCGKSA-N 0 2 379.804 0.319 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)Cc1cc(Cl)ccn1 ZINC001177661843 1205773573 /nfs/dbraw/zinc/77/35/73/1205773573.db2.gz MHXBJSWVRDMLCJ-ZDUSSCGKSA-N 0 2 379.804 0.319 20 0 GCADLN Cc1ccc(C2(C(=O)NCCC(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])CC2)nc1 ZINC001178146782 1205782845 /nfs/dbraw/zinc/78/28/45/1205782845.db2.gz UAPSCKOGDTYGPZ-AWEZNQCLSA-N 0 2 385.424 0.463 20 0 GCADLN Cc1ccc(C2(C(=O)NCCC(=O)N[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])CC2)nc1 ZINC001178146782 1205782846 /nfs/dbraw/zinc/78/28/46/1205782846.db2.gz UAPSCKOGDTYGPZ-AWEZNQCLSA-N 0 2 385.424 0.463 20 0 GCADLN COc1ccc2c(c1)CC[C@H](C(=O)NCc1nnc(CS(C)(=O)=O)[nH]1)C2 ZINC001179020515 1205798019 /nfs/dbraw/zinc/79/80/19/1205798019.db2.gz BQHJRMSHHIEJFX-ZDUSSCGKSA-N 0 2 378.454 0.779 20 0 GCADLN CC[C@@H](C(=O)NCc1nnc(CS(C)(=O)=O)[nH]1)N(C)C(=O)OC(C)(C)C ZINC001179020942 1205798519 /nfs/dbraw/zinc/79/85/19/1205798519.db2.gz LBMIFOJZKGONSU-JTQLQIEISA-N 0 2 389.478 0.611 20 0 GCADLN CCC/C=C\[C@@H](O)C(=O)Nc1cccc(S(=O)(=O)Nc2nnn(C)n2)c1 ZINC001179128430 1205803086 /nfs/dbraw/zinc/80/30/86/1205803086.db2.gz TZIKEDPMACIGQL-WYOARUQKSA-N 0 2 380.430 0.667 20 0 GCADLN CC(C)(C)OC(=O)N[C@@]1(CO)CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC001179600926 1205812399 /nfs/dbraw/zinc/81/23/99/1205812399.db2.gz OLULUKHPUBHDAP-QFYYESIMSA-N 0 2 386.474 0.421 20 0 GCADLN CS(=O)(=O)Cc1nnc(CNCc2cc3c(cc2OC(F)F)OCO3)[nH]1 ZINC001179673879 1205813357 /nfs/dbraw/zinc/81/33/57/1205813357.db2.gz ZKNHJLWFCMAJJS-UHFFFAOYSA-N 0 2 390.368 0.969 20 0 GCADLN COc1ccc(S(=O)(=O)NCC(=O)N[C@H](C)c2nn(C)cc2O)cc1OC ZINC001179921641 1205816076 /nfs/dbraw/zinc/81/60/76/1205816076.db2.gz VRVOUKHPDWVXPZ-SNVBAGLBSA-N 0 2 398.441 0.299 20 0 GCADLN Cc1ccccc1O[C@@H](C)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001180526709 1205825768 /nfs/dbraw/zinc/82/57/68/1205825768.db2.gz OMKDQXCQXONOIM-ZFWWWQNUSA-N 0 2 388.424 0.804 20 0 GCADLN Cc1ccccc1O[C@@H](C)C(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001180526709 1205825769 /nfs/dbraw/zinc/82/57/69/1205825769.db2.gz OMKDQXCQXONOIM-ZFWWWQNUSA-N 0 2 388.424 0.804 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)CCc1c[nH]c2ncccc12 ZINC001181037482 1205838220 /nfs/dbraw/zinc/83/82/20/1205838220.db2.gz RJWYOSRZRRKSFB-HNNXBMFYSA-N 0 2 398.423 0.537 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)CCc1c[nH]c2ncccc12 ZINC001181037482 1205838223 /nfs/dbraw/zinc/83/82/23/1205838223.db2.gz RJWYOSRZRRKSFB-HNNXBMFYSA-N 0 2 398.423 0.537 20 0 GCADLN C[C@]1(C(=O)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])CC1(Cl)Cl ZINC001182144477 1205857997 /nfs/dbraw/zinc/85/79/97/1205857997.db2.gz VZFLKIQQDUCTLW-TVQRCGJNSA-N 0 2 377.228 0.612 20 0 GCADLN C[C@]1(C(=O)NCCC(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])CC1(Cl)Cl ZINC001182144477 1205857998 /nfs/dbraw/zinc/85/79/98/1205857998.db2.gz VZFLKIQQDUCTLW-TVQRCGJNSA-N 0 2 377.228 0.612 20 0 GCADLN O=C(COc1ccc(C[C@H]2SC(=O)NC2=O)cc1)N[C@H](CO)C(F)(F)F ZINC001182551338 1205875432 /nfs/dbraw/zinc/87/54/32/1205875432.db2.gz HMDBXCGRDPSXCH-GHMZBOCLSA-N 0 2 392.355 0.999 20 0 GCADLN O=C(COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)N[C@@H](CO)C(F)(F)F ZINC001182551340 1205875497 /nfs/dbraw/zinc/87/54/97/1205875497.db2.gz HMDBXCGRDPSXCH-QWRGUYRKSA-N 0 2 392.355 0.999 20 0 GCADLN CN1C[C@H](CNC(=O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CC1=O ZINC001182550451 1205875587 /nfs/dbraw/zinc/87/55/87/1205875587.db2.gz QNKHCDOFZWFEQB-GXTWGEPZSA-N 0 2 391.449 0.554 20 0 GCADLN COCCOC1CN(C(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)C1 ZINC001182547890 1205876379 /nfs/dbraw/zinc/87/63/79/1205876379.db2.gz KIQWIGQABOYLQN-HNNXBMFYSA-N 0 2 394.449 0.833 20 0 GCADLN CO[C@@H]1COCC[C@H]1NC(=O)COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC001182549071 1205876781 /nfs/dbraw/zinc/87/67/81/1205876781.db2.gz CALZYWFWLQCBEA-KFWWJZLASA-N 0 2 394.449 0.880 20 0 GCADLN Cc1[nH]c2ncccc2c1CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001182617212 1205877882 /nfs/dbraw/zinc/87/78/82/1205877882.db2.gz AZUVSLFJVVRRDN-HNNXBMFYSA-N 0 2 398.423 0.455 20 0 GCADLN Cc1[nH]c2ncccc2c1CC(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001182617212 1205877884 /nfs/dbraw/zinc/87/78/84/1205877884.db2.gz AZUVSLFJVVRRDN-HNNXBMFYSA-N 0 2 398.423 0.455 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)C(=O)c1ccc(Cl)cc1 ZINC001182897708 1205882918 /nfs/dbraw/zinc/88/29/18/1205882918.db2.gz BRUPKTUIDRLOGE-ZDUSSCGKSA-N 0 2 392.799 0.564 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)C(=O)c1ccc(Cl)cc1 ZINC001182897708 1205882920 /nfs/dbraw/zinc/88/29/20/1205882920.db2.gz BRUPKTUIDRLOGE-ZDUSSCGKSA-N 0 2 392.799 0.564 20 0 GCADLN CS(=O)(=O)N1CCC(NS(=O)(=O)c2onc(C3CC3)c2Cl)CC1 ZINC001185240312 1205918687 /nfs/dbraw/zinc/91/86/87/1205918687.db2.gz GUZRIZOUGFHAPD-UHFFFAOYSA-N 0 2 383.879 0.908 20 0 GCADLN O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCc1n[nH]c(=O)[nH]1 ZINC000774876148 1205922205 /nfs/dbraw/zinc/92/22/05/1205922205.db2.gz QQJDYCLKSKDHEO-UHFFFAOYSA-N 0 2 398.397 0.083 20 0 GCADLN O=C(OCc1n[nH]c(=O)[nH]1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000774909699 1205926242 /nfs/dbraw/zinc/92/62/42/1205926242.db2.gz UJBKJIZTPQCNOO-SNVBAGLBSA-N 0 2 384.389 0.794 20 0 GCADLN O=C(CCNC(=O)c1scnc1C1CC1)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001185698865 1205927528 /nfs/dbraw/zinc/92/75/28/1205927528.db2.gz JPRAVKBTMNHDNQ-NSHDSACASA-N 0 2 377.426 0.676 20 0 GCADLN O=C(CCNC(=O)c1scnc1C1CC1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001185698865 1205927529 /nfs/dbraw/zinc/92/75/29/1205927529.db2.gz JPRAVKBTMNHDNQ-NSHDSACASA-N 0 2 377.426 0.676 20 0 GCADLN CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2c(O)[nH]c(=O)[nH]c2=S)cc1 ZINC001187488350 1205963644 /nfs/dbraw/zinc/96/36/44/1205963644.db2.gz BYOLDQVYCLVNRZ-SNVBAGLBSA-N 0 2 399.450 0.452 20 0 GCADLN CCCn1ncc(C(=O)OCC)c1NS(=O)(=O)c1cc(C(N)=O)n(C)c1 ZINC000775153310 1205971593 /nfs/dbraw/zinc/97/15/93/1205971593.db2.gz HQCRIRJSVBYDKV-UHFFFAOYSA-N 0 2 383.430 0.708 20 0 GCADLN COC(=O)C(NS(=O)(=O)c1cnc(Cl)c(C(F)(F)F)c1)C(=O)OC ZINC001188248270 1205977142 /nfs/dbraw/zinc/97/71/42/1205977142.db2.gz BGJGPLKXUTZECM-UHFFFAOYSA-N 0 2 390.723 0.747 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)c1cc(-c2ccccn2)n[nH]1 ZINC001189479820 1206006672 /nfs/dbraw/zinc/00/66/72/1206006672.db2.gz LDHDGYAQVSAKRN-HNNXBMFYSA-N 0 2 397.395 0.127 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)c1cc(-c2ccccn2)n[nH]1 ZINC001189479820 1206006675 /nfs/dbraw/zinc/00/66/75/1206006675.db2.gz LDHDGYAQVSAKRN-HNNXBMFYSA-N 0 2 397.395 0.127 20 0 GCADLN COC(=O)[C@H](CCc1cn(C)c[nH+]1)NC(=O)c1ccccc1S(=O)(=O)[O-] ZINC001189712536 1206014614 /nfs/dbraw/zinc/01/46/14/1206014614.db2.gz HKOOHLZSZCSRSI-ZDUSSCGKSA-N 0 2 381.410 0.571 20 0 GCADLN COCCCn1c(=O)c2ccc(C(=O)N3C[C@H](O)C[C@H]3CO)cc2[nH]c1=S ZINC000775394893 1206037571 /nfs/dbraw/zinc/03/75/71/1206037571.db2.gz SZDRYIDOFOYATL-QWHCGFSZSA-N 0 2 393.465 0.289 20 0 GCADLN CCN1CC[NH+](Cc2ccc(C(=O)NC3CN(S(C)(=O)=O)C3)cc2)CC1 ZINC001190857330 1206048386 /nfs/dbraw/zinc/04/83/86/1206048386.db2.gz ITTBYZAFRKHEQG-UHFFFAOYSA-N 0 2 380.514 0.198 20 0 GCADLN COC(=O)[C@H]1CN(C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)C[C@@H]1C ZINC001191024701 1206053482 /nfs/dbraw/zinc/05/34/82/1206053482.db2.gz AKDGZNAKRAQCEF-CBAPKCEASA-N 0 2 376.818 0.574 20 0 GCADLN CCOC(=O)[C@H]1CN(C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)CCO1 ZINC001191025556 1206053623 /nfs/dbraw/zinc/05/36/23/1206053623.db2.gz PHOSXRPTIFGCFP-LLVKDONJSA-N 0 2 392.817 0.097 20 0 GCADLN NS(=O)(=O)c1cc(C(=O)N2CCN(c3cccnn3)CC2)c(O)cc1Cl ZINC001191024991 1206053733 /nfs/dbraw/zinc/05/37/33/1206053733.db2.gz LADGGTKPQHYXBS-UHFFFAOYSA-N 0 2 397.844 0.445 20 0 GCADLN O=C([O-])[C@@H]1CS(=O)(=O)CCN1CCC[NH+]1CCN(c2ccccc2)CC1 ZINC001601854663 971084554 /nfs/dbraw/zinc/08/45/54/971084554.db2.gz UGMADDSFHCGRCD-KRWDZBQOSA-N 0 2 381.498 0.382 20 0 GCADLN C[C@@H]1CCN(c2c(-c3nn[nH]n3)c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(F)c1 ZINC000820726989 945539555 /nfs/dbraw/zinc/53/95/55/945539555.db2.gz DZTVTRWNFWZWJB-YGRLFVJLSA-N 0 2 385.403 0.991 20 0 GCADLN O=C(Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)Nc1cc(F)ccc1NC1CC1 ZINC001571267044 945561887 /nfs/dbraw/zinc/56/18/87/945561887.db2.gz HQNFUPGQKQLSKS-UHFFFAOYSA-N 0 2 386.347 0.481 20 0 GCADLN CNC(=O)[C@@H](C)CN(C)C(=O)CCc1c(C)[nH]c(=O)c(-c2nn[nH]n2)c1C ZINC000821629956 945759145 /nfs/dbraw/zinc/75/91/45/945759145.db2.gz HIDBEARTEFTHJX-VIFPVBQESA-N 0 2 375.433 0.357 20 0 GCADLN CN(c1nccnc1-c1nn[nH]n1)[C@@H]1CCCN(C(=O)C(F)C(F)(F)F)C1 ZINC001571285738 945925962 /nfs/dbraw/zinc/92/59/62/945925962.db2.gz MSILFYANAHFAFC-SCZZXKLOSA-N 0 2 388.329 0.984 20 0 GCADLN O=C(NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)NCC1(C2CCC2)CCC1 ZINC001571289250 945997670 /nfs/dbraw/zinc/99/76/70/945997670.db2.gz YEEPOWOTIIUTMT-UHFFFAOYSA-N 0 2 388.432 0.399 20 0 GCADLN Cc1nsc(NCC2CCN(C(=O)Cc3ncn[nH]3)CC2)c1-c1nn[nH]n1 ZINC001571289831 946021534 /nfs/dbraw/zinc/02/15/34/946021534.db2.gz NIFGEHQCZJLUST-UHFFFAOYSA-N 0 2 388.461 0.643 20 0 GCADLN Cc1nc(SCC(=O)NC[C@H](O)c2cnc[nH]2)c(-c2nn[nH]n2)c(C)c1C ZINC001571289906 946024319 /nfs/dbraw/zinc/02/43/19/946024319.db2.gz PJYHOVTVPJNYRX-LBPRGKRZSA-N 0 2 388.457 0.852 20 0 GCADLN CCC(CC)(CNC(=O)Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)C(F)(F)F ZINC001571290769 946053787 /nfs/dbraw/zinc/05/37/87/946053787.db2.gz OIVGIHAVNZGDNG-UHFFFAOYSA-N 0 2 389.338 0.614 20 0 GCADLN C[C@H](NC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001571291035 946065352 /nfs/dbraw/zinc/06/53/52/946065352.db2.gz YNDFXOXPFSCGCK-WKEGUHRASA-N 0 2 389.313 0.672 20 0 GCADLN C[C@H](NC(=O)c1ccc(-c2nn[nH]n2)[nH]1)C1CN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC001571291035 946065363 /nfs/dbraw/zinc/06/53/63/946065363.db2.gz YNDFXOXPFSCGCK-WKEGUHRASA-N 0 2 389.313 0.672 20 0 GCADLN Cn1c(=O)c(-c2nn[nH]n2)c(N2CCC[C@@H]2c2nc3ccccc3[nH]2)n(C)c1=O ZINC000822600659 946135574 /nfs/dbraw/zinc/13/55/74/946135574.db2.gz OYFFBNQKDTZTBL-GFCCVEGCSA-N 0 2 393.411 0.482 20 0 GCADLN Cc1c2ccccn2c(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)c1-c1nn[nH]n1 ZINC001571294943 946150987 /nfs/dbraw/zinc/15/09/87/946150987.db2.gz QNYPQQPDRYSXFT-UHFFFAOYSA-N 0 2 390.367 0.451 20 0 GCADLN CC[C@H](OC1CCCCC1)C(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001571302775 946313138 /nfs/dbraw/zinc/31/31/38/946313138.db2.gz BVXSHYRDAAGUDC-ZDUSSCGKSA-N 0 2 391.432 0.373 20 0 GCADLN COCCC1(CNC(=O)Cn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)CCCCC1 ZINC001571303010 946320490 /nfs/dbraw/zinc/32/04/90/946320490.db2.gz HFZVAMARFJPELF-UHFFFAOYSA-N 0 2 391.432 0.232 20 0 GCADLN CNC(=O)C[NH+]1CCC(NS(=O)(=O)c2c(C)csc2C(=O)[O-])CC1 ZINC000326169481 971271488 /nfs/dbraw/zinc/27/14/88/971271488.db2.gz JRQCPGBSPCDRNT-UHFFFAOYSA-N 0 2 375.472 0.243 20 0 GCADLN CC(=O)c1ccc(NC(=O)NCCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)cc1 ZINC001573555989 946922744 /nfs/dbraw/zinc/92/27/44/946922744.db2.gz LGEARFCIVHRPPB-UHFFFAOYSA-N 0 2 384.356 0.153 20 0 GCADLN Cc1cc(Nc2c(-c3nn[nH]n3)c(=O)n(C)c(=O)n2C)ccc1N1CCOCC1 ZINC000826271552 947787698 /nfs/dbraw/zinc/78/76/98/947787698.db2.gz WRVDRTOUXCWDFK-UHFFFAOYSA-N 0 2 398.427 0.153 20 0 GCADLN CC(=O)N1CCC(NC(=O)CCc2c(C)[nH]c(=O)c(-c3nn[nH]n3)c2C)CC1 ZINC001573433524 948201440 /nfs/dbraw/zinc/20/14/40/948201440.db2.gz LWQHJHJVJPGHEG-UHFFFAOYSA-N 0 2 387.444 0.644 20 0 GCADLN C[C@H](C(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)c1ccc(Cl)cc1 ZINC001573716224 948497686 /nfs/dbraw/zinc/49/76/86/948497686.db2.gz DHESSQIRHOFPOB-VIFPVBQESA-N 0 2 389.803 0.702 20 0 GCADLN C[C@H](C(=O)NCC[NH+]1CCC(Nc2ccnc(-c3nn[n-]n3)n2)CC1)C1CC1 ZINC001573719193 948522613 /nfs/dbraw/zinc/52/26/13/948522613.db2.gz KVYDJRIMNZFAAC-LBPRGKRZSA-N 0 2 385.476 0.117 20 0 GCADLN C[C@@H](CNC(=O)CCc1cn(C)nn1)N(C)c1cccc(F)c1-c1nn[nH]n1 ZINC001574916440 948776610 /nfs/dbraw/zinc/77/66/10/948776610.db2.gz ASOZSBHRFSATPQ-NSHDSACASA-N 0 2 387.423 0.708 20 0 GCADLN C[C@H](CNC(=O)CCc1ccnn1C)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001574916427 948776851 /nfs/dbraw/zinc/77/68/51/948776851.db2.gz AHVBHSAHFPSXIX-LLVKDONJSA-N 0 2 385.432 0.138 20 0 GCADLN CC(C)c1ncc(C(=O)NCCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)s1 ZINC001574427587 948908173 /nfs/dbraw/zinc/90/81/73/948908173.db2.gz HYJDAAVOTDXACB-UHFFFAOYSA-N 0 2 376.402 0.139 20 0 GCADLN CC(C)c1ncsc1NC(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001574433906 948969934 /nfs/dbraw/zinc/96/99/34/948969934.db2.gz VHGWVWUAVFXILS-UHFFFAOYSA-N 0 2 391.417 0.531 20 0 GCADLN CC(C)c1nnc(NC(=O)CCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)s1 ZINC001574434969 948988981 /nfs/dbraw/zinc/98/89/81/948988981.db2.gz NNFCLCCOKZQMBX-UHFFFAOYSA-N 0 2 377.390 0.133 20 0 GCADLN C[C@@H](CN(C)C(=O)C(F)C(F)(F)F)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574698286 949183551 /nfs/dbraw/zinc/18/35/51/949183551.db2.gz ITYONVWDVXDMAA-IMTBSYHQSA-N 0 2 377.302 0.672 20 0 GCADLN C[C@@H](CN(C)C(=O)[C@@H](F)C(F)(F)F)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574698286 949183564 /nfs/dbraw/zinc/18/35/64/949183564.db2.gz ITYONVWDVXDMAA-IMTBSYHQSA-N 0 2 377.302 0.672 20 0 GCADLN C[C@H]1CCC[C@H](CNC(=O)N2CC(n3cc(-c4nn[nH]n4)c(=O)[nH]c3=O)C2)C1 ZINC001576151274 949214171 /nfs/dbraw/zinc/21/41/71/949214171.db2.gz FQLJUOUQQVJWMU-QWRGUYRKSA-N 0 2 388.432 0.522 20 0 GCADLN CC1(Nc2cnc(-c3nn[nH]n3)cn2)CCN(C(=O)CCc2cnn[nH]2)CC1 ZINC001575853587 949218666 /nfs/dbraw/zinc/21/86/66/949218666.db2.gz UMURVYQSZOGSIS-UHFFFAOYSA-N 0 2 383.420 0.201 20 0 GCADLN CC(C)(C)C(=O)N1CC[C@H](N2CCN(c3ccnc(-c4nn[nH]n4)n3)CC2)C1 ZINC001573792354 949242161 /nfs/dbraw/zinc/24/21/61/949242161.db2.gz OSCYYPUSVQKXOU-ZDUSSCGKSA-N 0 2 385.476 0.426 20 0 GCADLN C[C@H](NC(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)[C@@H]1CCC[C@H](C)C1 ZINC001576154408 949339843 /nfs/dbraw/zinc/33/98/43/949339843.db2.gz PAGMNEKMTNMXIZ-SDDRHHMPSA-N 0 2 375.433 0.850 20 0 GCADLN C[C@@H]1CCC[C@@H](NC(=O)N2CC(n3cc(-c4nn[nH]n4)c(=O)[nH]c3=O)C2)CC1 ZINC001576154977 949375062 /nfs/dbraw/zinc/37/50/62/949375062.db2.gz RYPOXFAQEOTJEF-GHMZBOCLSA-N 0 2 388.432 0.664 20 0 GCADLN C[C@H]1[C@@H](c2ccccc2)[C@H]1C(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001575865544 949375488 /nfs/dbraw/zinc/37/54/88/949375488.db2.gz LSVWRPGPCFLSJP-BPNCWPANSA-N 0 2 381.396 0.295 20 0 GCADLN C[C@H](CNC(=O)Cc1nnc[nH]1)CNc1snc(Cl)c1-c1nn[nH]n1 ZINC001574945032 949405065 /nfs/dbraw/zinc/40/50/65/949405065.db2.gz JAZYWJLPQGRYEJ-ZCFIWIBFSA-N 0 2 382.841 0.502 20 0 GCADLN C[C@H]1CCCC[C@@]1(CNc1ccc(-c2nn[nH]n2)nn1)NC(=O)c1ncn[nH]1 ZINC001576156758 949460747 /nfs/dbraw/zinc/46/07/47/949460747.db2.gz OLUUKYRGARLRPN-QFYYESIMSA-N 0 2 383.420 0.566 20 0 GCADLN C[C@H]1CCCC[C@@]1(CNc1ccc(-c2nn[nH]n2)nn1)NC(=O)c1nc[nH]n1 ZINC001576156758 949460761 /nfs/dbraw/zinc/46/07/61/949460761.db2.gz OLUUKYRGARLRPN-QFYYESIMSA-N 0 2 383.420 0.566 20 0 GCADLN C[C@H]1CCCC[C@]1(CNc1cnc(-c2nn[nH]n2)cn1)NC(=O)c1cnn[nH]1 ZINC001576157100 949472971 /nfs/dbraw/zinc/47/29/71/949472971.db2.gz PNNFUCWVXMOJJM-MGPLVRAMSA-N 0 2 383.420 0.566 20 0 GCADLN C[C@H]1CCCC[C@@]1(CNc1nccnc1-c1nn[nH]n1)NC(=O)c1cnn[nH]1 ZINC001576159009 949509893 /nfs/dbraw/zinc/50/98/93/949509893.db2.gz VSPQZFSFGZBYPU-QFYYESIMSA-N 0 2 383.420 0.566 20 0 GCADLN C[C@@H](CC(=O)N(C)CCCN(C)c1ccnc(-c2nn[nH]n2)n1)n1ccnc1 ZINC001574475926 949584699 /nfs/dbraw/zinc/58/46/99/949584699.db2.gz DKQSAAYUVLQRCM-ZDUSSCGKSA-N 0 2 384.448 0.789 20 0 GCADLN C[C@H]1[C@@H](NC(=O)CCc2cnn[nH]2)CCCN1c1ncccc1-c1nn[nH]n1 ZINC001575875214 949627537 /nfs/dbraw/zinc/62/75/37/949627537.db2.gz HPLVJEVXTUFYMO-FZMZJTMJSA-N 0 2 382.432 0.486 20 0 GCADLN CC(C)(C)[C@@H](CNc1ccc(-c2nn[nH]n2)nn1)NC(=O)CCc1nc[nH]n1 ZINC001573814151 949633367 /nfs/dbraw/zinc/63/33/67/949633367.db2.gz ASZSZOGFCKHHPK-LLVKDONJSA-N 0 2 385.436 0.350 20 0 GCADLN CC(C)(C)[C@H](CNc1ccc(-c2nn[nH]n2)nc1)NC(=O)CCc1cnn[nH]1 ZINC001573815980 949667734 /nfs/dbraw/zinc/66/77/34/949667734.db2.gz NCVHRUUPUMBTNR-AWEZNQCLSA-N 0 2 384.448 0.955 20 0 GCADLN C[C@H]1CCCN(C(=O)Cc2ncn[nH]2)[C@H]1CNc1ncccc1-c1nn[nH]n1 ZINC001576170460 949719410 /nfs/dbraw/zinc/71/94/10/949719410.db2.gz KXAHVHOYUUGFNP-AAEUAGOBSA-N 0 2 382.432 0.662 20 0 GCADLN C[C@@H](NC(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)c1cccc(F)c1F ZINC001575276843 949732236 /nfs/dbraw/zinc/73/22/36/949732236.db2.gz MBRWCTLSMUUFBV-MRVPVSSYSA-N 0 2 391.338 0.675 20 0 GCADLN C[C@@H](NC(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)C1CCC(F)CC1 ZINC001575277175 949744703 /nfs/dbraw/zinc/74/47/03/949744703.db2.gz OLJVHKKPDSSMMI-KPPDAEKUSA-N 0 2 379.396 0.552 20 0 GCADLN C[C@H](NC(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)[C@@H](C)c1ccccc1 ZINC001575278789 949770697 /nfs/dbraw/zinc/77/06/97/949770697.db2.gz VNOYUTMYTVXGLZ-NEPJUHHUSA-N 0 2 383.412 0.828 20 0 GCADLN C[C@@H]1CCCN(C(=O)Cc2ccn[nH]2)[C@H]1CNc1nccnc1-c1nn[nH]n1 ZINC001576172139 949794521 /nfs/dbraw/zinc/79/45/21/949794521.db2.gz VOOLMGJHXQGHOU-YPMHNXCESA-N 0 2 382.432 0.662 20 0 GCADLN 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CC(=O)N1CCN([C@@H]2CN(c3ccc(Cl)c(-c4nn[nH]n4)n3)C[C@@H]2C)CC1 ZINC000819796412 945291531 /nfs/dbraw/zinc/29/15/31/945291531.db2.gz HKHUPYKJBCUHSC-SMDDNHRTSA-N 0 2 390.879 0.904 20 0 GCADLN O=C(N[C@@H]1[C@H]2CN(C(=O)C(F)C(F)(F)F)C[C@H]21)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001571274158 945694949 /nfs/dbraw/zinc/69/49/49/945694949.db2.gz CUKYRNVFXDADSL-GOZTYBTRSA-N 0 2 387.297 0.282 20 0 GCADLN O=C(N[C@@H]1[C@H]2CN(C(=O)[C@@H](F)C(F)(F)F)C[C@H]21)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001571274158 945694953 /nfs/dbraw/zinc/69/49/53/945694953.db2.gz CUKYRNVFXDADSL-GOZTYBTRSA-N 0 2 387.297 0.282 20 0 GCADLN CS[C@@H](C(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)c1ccccc1 ZINC001571279827 945788911 /nfs/dbraw/zinc/78/89/11/945788911.db2.gz XESPGQBAPNWFPJ-GFCCVEGCSA-N 0 2 387.425 0.350 20 0 GCADLN COc1ccccc1CC(C)(C)Nc1c(-c2nn[nH]n2)c(=O)n(C)c(=O)n1C ZINC000821891093 945899301 /nfs/dbraw/zinc/89/93/01/945899301.db2.gz UYRAVQMKDRBHGZ-UHFFFAOYSA-N 0 2 385.428 0.706 20 0 GCADLN 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GCADLN CCOC(=O)C1CCN(C(=O)C[N@@H+](C)[C@@H]2CCCN(CCC(=O)[O-])C2=O)CC1 ZINC001596576079 984481906 /nfs/dbraw/zinc/48/19/06/984481906.db2.gz GLJFTXAUKANDFS-OAHLLOKOSA-N 0 2 397.472 0.186 20 0 GCADLN CCOC(=O)CC[C@]1(C)NC(=O)N(C[N@@H+]2CCSC[C@@H]2CC(=O)[O-])C1=O ZINC001596601988 984560544 /nfs/dbraw/zinc/56/05/44/984560544.db2.gz PJRWXSYQOVXRJR-ZBEGNZNMSA-N 0 2 387.458 0.490 20 0 GCADLN CCOC(=O)CC[C@]1(C)NC(=O)N(C[N@H+]2CCSC[C@@H]2CC(=O)[O-])C1=O ZINC001596601988 984560550 /nfs/dbraw/zinc/56/05/50/984560550.db2.gz PJRWXSYQOVXRJR-ZBEGNZNMSA-N 0 2 387.458 0.490 20 0 GCADLN CCOC(=O)c1cnn(C)c1NC(=O)C[N@@H+]1[C@@H]2C[C@H](C(=O)[O-])O[C@H]2CC[C@H]1C ZINC001596740384 985047571 /nfs/dbraw/zinc/04/75/71/985047571.db2.gz HFGYYALPSNNKAY-RUZUBIRVSA-N 0 2 394.428 0.630 20 0 GCADLN CCOC(=O)c1cnn(C)c1NC(=O)C[N@H+]1[C@@H]2C[C@H](C(=O)[O-])O[C@H]2CC[C@H]1C ZINC001596740384 985047584 /nfs/dbraw/zinc/04/75/84/985047584.db2.gz HFGYYALPSNNKAY-RUZUBIRVSA-N 0 2 394.428 0.630 20 0 GCADLN 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C[C@@H]1C[N@H+](CCC(=O)[O-])CCN1C(=O)NC[C@H]1CS(=O)(=O)c2ccccc21 ZINC001594515415 985875378 /nfs/dbraw/zinc/87/53/78/985875378.db2.gz HUOPDLSLUQNWSW-KGLIPLIRSA-N 0 2 395.481 0.748 20 0 GCADLN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)NC[C@H]1CS(=O)(=O)c2ccccc21 ZINC001594515415 985875386 /nfs/dbraw/zinc/87/53/86/985875386.db2.gz HUOPDLSLUQNWSW-KGLIPLIRSA-N 0 2 395.481 0.748 20 0 GCADLN CC(=O)c1cc(C(=O)N2CC[NH+]([C@@]3(C(=O)[O-])CCOC3)CC2)c(C)nc1C ZINC001589255336 985890022 /nfs/dbraw/zinc/89/00/22/985890022.db2.gz KAIBVPKVSZFZDD-IBGZPJMESA-N 0 2 375.425 0.903 20 0 GCADLN C[C@@H]1C[N@H+](CCC(=O)[O-])CCN1C(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC001594516783 985916812 /nfs/dbraw/zinc/91/68/12/985916812.db2.gz RZVOBQNXVOXKAA-MGPQQGTHSA-N 0 2 375.491 0.533 20 0 GCADLN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC001594516783 985916819 /nfs/dbraw/zinc/91/68/19/985916819.db2.gz RZVOBQNXVOXKAA-MGPQQGTHSA-N 0 2 375.491 0.533 20 0 GCADLN CCOCCCn1c(C[NH+]2CCCC2)nnc1N1C[C@@H](C)O[C@@H](C(=O)[O-])C1 ZINC001596921605 985981560 /nfs/dbraw/zinc/98/15/60/985981560.db2.gz NNWQXSGKPCPHMR-HUUCEWRRSA-N 0 2 381.477 0.979 20 0 GCADLN CCOCC[NH+]1CCN(C(=O)C(=O)Nc2cc(F)cc(C(=O)[O-])c2F)CC1 ZINC001596929075 986008770 /nfs/dbraw/zinc/00/87/70/986008770.db2.gz LQSPCRLZFPUAJP-UHFFFAOYSA-N 0 2 385.367 0.782 20 0 GCADLN CCOCc1nnc(N2CCC(C(=O)[O-])CC2)n1C[C@H](C)[NH+]1CCOCC1 ZINC001596956434 986134221 /nfs/dbraw/zinc/13/42/21/986134221.db2.gz NQRLRLGZNJDOPK-AWEZNQCLSA-N 0 2 381.477 0.836 20 0 GCADLN C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)[N@@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1 ZINC001589360418 986370999 /nfs/dbraw/zinc/37/09/99/986370999.db2.gz LOFJWUJJDXRARQ-IPYPFGDCSA-N 0 2 379.413 0.126 20 0 GCADLN C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1 ZINC001589360418 986371008 /nfs/dbraw/zinc/37/10/08/986371008.db2.gz LOFJWUJJDXRARQ-IPYPFGDCSA-N 0 2 379.413 0.126 20 0 GCADLN 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CCOc1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])CC2=O)cc1 ZINC001597105581 986739431 /nfs/dbraw/zinc/73/94/31/986739431.db2.gz HFRBHRVNYYTYLF-LRDDRELGSA-N 0 2 386.408 0.973 20 0 GCADLN CCOc1ccc(N2C[C@@H](C(=O)N[C@H](Cn3cc[nH+]c3)C(=O)[O-])CC2=O)cc1 ZINC001597107210 986754348 /nfs/dbraw/zinc/75/43/48/986754348.db2.gz WUEQVXQOFJPJBQ-XJKSGUPXSA-N 0 2 386.408 0.904 20 0 GCADLN C[C@H](C(=O)Nc1sccc1C(N)=O)[N@@H+]1CC[C@@H](n2cc(C(=O)[O-])nn2)C1 ZINC001589448420 986824043 /nfs/dbraw/zinc/82/40/43/986824043.db2.gz JJRSZKLZRZTSJK-RKDXNWHRSA-N 0 2 378.414 0.411 20 0 GCADLN C[C@H](C(=O)Nc1sccc1C(N)=O)[N@H+]1CC[C@@H](n2cc(C(=O)[O-])nn2)C1 ZINC001589448420 986824046 /nfs/dbraw/zinc/82/40/46/986824046.db2.gz JJRSZKLZRZTSJK-RKDXNWHRSA-N 0 2 378.414 0.411 20 0 GCADLN CCOc1ccccc1N1C[C@H](C(=O)N[C@H](Cn2cc[nH+]c2)C(=O)[O-])CC1=O ZINC001597178352 987025677 /nfs/dbraw/zinc/02/56/77/987025677.db2.gz GUSVMGJVEXSANV-ZIAGYGMSSA-N 0 2 386.408 0.904 20 0 GCADLN 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Cc1ccc(S(=O)(=O)C[C@H](C)NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)cc1 ZINC000775026693 1205941254 /nfs/dbraw/zinc/94/12/54/1205941254.db2.gz SAIGLNNJHHNKPI-LBPRGKRZSA-N 0 2 389.437 0.358 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)c1ccoc1C(F)(F)F ZINC001187724868 1205967737 /nfs/dbraw/zinc/96/77/37/1205967737.db2.gz GOSNSQQHZWYMTH-JTQLQIEISA-N 0 2 388.302 0.954 20 0 GCADLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)c1ccoc1C(F)(F)F ZINC001187724868 1205967738 /nfs/dbraw/zinc/96/77/38/1205967738.db2.gz GOSNSQQHZWYMTH-JTQLQIEISA-N 0 2 388.302 0.954 20 0 GCADLN COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)nc2)n(C)n1 ZINC001188494964 1205984478 /nfs/dbraw/zinc/98/44/78/1205984478.db2.gz IMRGNLPPARZJBR-UHFFFAOYSA-N 0 2 381.414 0.239 20 0 GCADLN CC(C)(C)[S@@](C)(=O)=NS(=O)(=O)NN1C(=O)NC2(CCCCC2)C1=O ZINC001189220515 1205999442 /nfs/dbraw/zinc/99/94/42/1205999442.db2.gz GZEQJZOBUFOQJU-HSZRJFAPSA-N 0 2 380.492 0.887 20 0 GCADLN CCOCCONC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000775243716 1206003472 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0.762 20 0 GCADLN CC(C)(C)N(C[C@@H](O)CO)C(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O ZINC001191018382 1206053583 /nfs/dbraw/zinc/05/35/83/1206053583.db2.gz WLYMFIJCGROUQN-MRVPVSSYSA-N 0 2 380.850 0.287 20 0 GCADLN CNC(=O)NC1CCN(C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)CC1 ZINC001191026937 1206053742 /nfs/dbraw/zinc/05/37/42/1206053742.db2.gz ZQUZYCRJRWDGJA-UHFFFAOYSA-N 0 2 390.849 0.227 20 0 GCADLN NS(=O)(=O)c1cc(C(=O)NCC(=O)NC2CCCC2)c(O)cc1Cl ZINC001191036668 1206054031 /nfs/dbraw/zinc/05/40/31/1206054031.db2.gz UQRUTYNNVCSTBH-UHFFFAOYSA-N 0 2 375.834 0.482 20 0 GCADLN COC(=O)c1ccnc(CNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)c1 ZINC001191035888 1206054133 /nfs/dbraw/zinc/05/41/33/1206054133.db2.gz KVWYGDUVWLVWKM-UHFFFAOYSA-N 0 2 399.812 0.805 20 0 GCADLN NS(=O)(=O)c1cc(C(=O)NC2CC3(C2)CS(=O)(=O)C3)c(O)cc1Cl ZINC001191045128 1206054881 /nfs/dbraw/zinc/05/48/81/1206054881.db2.gz GJESDKIDNFKWSE-UHFFFAOYSA-N 0 2 394.858 0.000 20 0 GCADLN Cc1nn(CC(=O)c2ccc(N3CCOC3=O)cc2)c(=O)c(-c2nn[nH]n2)c1C ZINC000737513303 945086624 /nfs/dbraw/zinc/08/66/24/945086624.db2.gz KBBKKFWWNKQOLJ-UHFFFAOYSA-N 0 2 395.379 0.880 20 0 GCADLN CCO[C@@H]1C[C@@](NC(=O)[C@@H]2CC[C@H](C[NH+]3CCOCC3)O2)(C(=O)[O-])C1(C)C ZINC001119644017 939816145 /nfs/dbraw/zinc/81/61/45/939816145.db2.gz HWAIWWKZNKRMOW-NXEZDXNNSA-N 0 2 384.473 0.641 20 0 GCADLN O=C([O-])[C@@H](C(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)nc[nH+]2)C1)C1CC1 ZINC000663042635 939850975 /nfs/dbraw/zinc/85/09/75/939850975.db2.gz VAJGLKUFNRQKBC-RHSMWYFYSA-N 0 2 389.456 0.509 20 0 GCADLN O=C([O-])[C@@H](C(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1)C1CC1 ZINC000663042635 939850977 /nfs/dbraw/zinc/85/09/77/939850977.db2.gz VAJGLKUFNRQKBC-RHSMWYFYSA-N 0 2 389.456 0.509 20 0 GCADLN CCn1cc(-c2nn[nH]n2)c(=O)n(Cc2ccc3oc(C(=O)OC)cc3c2)c1=O ZINC000736717869 944876071 /nfs/dbraw/zinc/87/60/71/944876071.db2.gz HLPBQUAGPOAQFD-UHFFFAOYSA-N 0 2 396.363 0.791 20 0 GCADLN COC(=O)Cn1cc(NS(=O)(=O)c2cc(-c3nn[nH]n3)ccc2C)cn1 ZINC000736932742 944911839 /nfs/dbraw/zinc/91/18/39/944911839.db2.gz SIENFSQUMYAURQ-UHFFFAOYSA-N 0 2 377.386 0.345 20 0 GCADLN Cc1cc([C@@H]2CCCN2C(=O)CCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)on1 ZINC001571266838 945555254 /nfs/dbraw/zinc/55/52/54/945555254.db2.gz AERSUTZXUFPPLU-NSHDSACASA-N 0 2 386.372 0.179 20 0 GCADLN O=C(N[C@@H]1[C@H]2CN(C(=O)C(F)C(F)(F)F)C[C@H]21)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001571274159 945694548 /nfs/dbraw/zinc/69/45/48/945694548.db2.gz CUKYRNVFXDADSL-WDQPUEAGSA-N 0 2 387.297 0.282 20 0 GCADLN O=C(N[C@@H]1[C@H]2CN(C(=O)[C@H](F)C(F)(F)F)C[C@H]21)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001571274159 945694553 /nfs/dbraw/zinc/69/45/53/945694553.db2.gz CUKYRNVFXDADSL-WDQPUEAGSA-N 0 2 387.297 0.282 20 0 GCADLN COc1ccccc1OC[C@@H](C)CNc1[nH]c(=O)n(C)c(=O)c1-c1nn[nH]n1 ZINC001571276188 945727338 /nfs/dbraw/zinc/72/73/38/945727338.db2.gz DVTDGHPROXGKKS-JTQLQIEISA-N 0 2 387.400 0.802 20 0 GCADLN COc1ccccc1OC[C@H](C)CNc1[nH]c(=O)n(C)c(=O)c1-c1nn[nH]n1 ZINC001571276189 945727903 /nfs/dbraw/zinc/72/79/03/945727903.db2.gz DVTDGHPROXGKKS-SNVBAGLBSA-N 0 2 387.400 0.802 20 0 GCADLN CCSc1ccccc1C(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001571278317 945750483 /nfs/dbraw/zinc/75/04/83/945750483.db2.gz XSSIQPVNCNCTLW-UHFFFAOYSA-N 0 2 387.425 0.671 20 0 GCADLN Cc1cc(-c2nn[nH]n2)c(=O)[nH]c1C(=O)N1CCN(C(=O)CC(C)(C)C)CC1 ZINC001571282333 945840145 /nfs/dbraw/zinc/84/01/45/945840145.db2.gz HKLCONQGRZVQPH-UHFFFAOYSA-N 0 2 387.444 0.996 20 0 GCADLN O=C(NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 ZINC001571282542 945849664 /nfs/dbraw/zinc/84/96/64/945849664.db2.gz JTXXERUJIKEDMA-YNEHKIRRSA-N 0 2 387.444 0.852 20 0 GCADLN O=C(Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)N[C@H]1CCc2ccc(Cl)cc21 ZINC001571284861 945905403 /nfs/dbraw/zinc/90/54/03/945905403.db2.gz VGBNNPLXTDGRDG-LBPRGKRZSA-N 0 2 387.787 0.586 20 0 GCADLN O=C(C(F)C(F)(F)F)N1CCO[C@@H](CNc2ccc(-c3nn[nH]n3)cn2)C1 ZINC001571290599 946046714 /nfs/dbraw/zinc/04/67/14/946046714.db2.gz JUYFWRXBGVCRPJ-GXSJLCMTSA-N 0 2 389.313 0.801 20 0 GCADLN O=C([C@@H](F)C(F)(F)F)N1CCO[C@@H](CNc2ccc(-c3nn[nH]n3)cn2)C1 ZINC001571290599 946046728 /nfs/dbraw/zinc/04/67/28/946046728.db2.gz JUYFWRXBGVCRPJ-GXSJLCMTSA-N 0 2 389.313 0.801 20 0 GCADLN Cn1c(=O)c(-c2nn[nH]n2)c(N2CC(Cc3c(F)cccc3F)C2)n(C)c1=O ZINC001571291987 946086506 /nfs/dbraw/zinc/08/65/06/946086506.db2.gz RYDOOFUOZWYXNW-UHFFFAOYSA-N 0 2 389.366 0.221 20 0 GCADLN Cn1c(=O)c(-c2nn[nH]n2)c(N2CCC[C@H]2c2nc3ccccc3[nH]2)n(C)c1=O ZINC000822600661 946136349 /nfs/dbraw/zinc/13/63/49/946136349.db2.gz OYFFBNQKDTZTBL-LBPRGKRZSA-N 0 2 393.411 0.482 20 0 GCADLN C[C@@H]1CCCC[C@@H]1CCNC(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001571295880 946176051 /nfs/dbraw/zinc/17/60/51/946176051.db2.gz IKXIPUMZGIALKZ-VXGBXAGGSA-N 0 2 390.448 0.645 20 0 GCADLN CCCOC1(CNC(=O)Cn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)CCCCC1 ZINC001571303361 946332812 /nfs/dbraw/zinc/33/28/12/946332812.db2.gz LFPUKFJNZDUOIB-UHFFFAOYSA-N 0 2 391.432 0.375 20 0 GCADLN CCOc1cc(Cl)ccc1NC(=O)Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001571306272 946395255 /nfs/dbraw/zinc/39/52/55/946395255.db2.gz RSOFQOFFAQHFGQ-UHFFFAOYSA-N 0 2 391.775 0.820 20 0 GCADLN O=C(c1ccn[nH]1)N1C[C@@H]2CN(c3nc(-c4nn[nH]n4)c(Cl)s3)C[C@@H]2C1 ZINC001571306312 946397898 /nfs/dbraw/zinc/39/78/98/946397898.db2.gz SKOOPHTUACKECF-OCAPTIKFSA-N 0 2 391.848 0.908 20 0 GCADLN CC(=O)c1c(C)cc(NC(=O)Cn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)cc1C ZINC001573552274 946873628 /nfs/dbraw/zinc/87/36/28/946873628.db2.gz NFXQMKGZRAALNB-UHFFFAOYSA-N 0 2 383.368 0.587 20 0 GCADLN O=C([O-])c1ncsc1S(=O)(=O)N1CCC[N@H+](C[C@H]2CCCO2)CC1 ZINC000326448674 971294001 /nfs/dbraw/zinc/29/40/01/971294001.db2.gz SLWFCGKIYMNFDA-LLVKDONJSA-N 0 2 375.472 0.717 20 0 GCADLN O=C([O-])c1ncsc1S(=O)(=O)N1CCC[N@@H+](C[C@H]2CCCO2)CC1 ZINC000326448674 971294005 /nfs/dbraw/zinc/29/40/05/971294005.db2.gz SLWFCGKIYMNFDA-LLVKDONJSA-N 0 2 375.472 0.717 20 0 GCADLN O=C([O-])c1cc(Cl)cc(S(=O)(=O)N2CCC[N@@H+](CCO)CC2)c1F ZINC000326857370 971337070 /nfs/dbraw/zinc/33/70/70/971337070.db2.gz UOIBLVRTEDGGTK-UHFFFAOYSA-N 0 2 380.825 0.866 20 0 GCADLN O=C([O-])c1cc(Cl)cc(S(=O)(=O)N2CCC[N@H+](CCO)CC2)c1F ZINC000326857370 971337074 /nfs/dbraw/zinc/33/70/74/971337074.db2.gz UOIBLVRTEDGGTK-UHFFFAOYSA-N 0 2 380.825 0.866 20 0 GCADLN COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)NC[C@H]1C[N@H+](C)CCN1C ZINC000326945579 971349152 /nfs/dbraw/zinc/34/91/52/971349152.db2.gz NKVVJNDOVGVPDE-NSHDSACASA-N 0 2 391.877 0.571 20 0 GCADLN COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)NC[C@H]1C[N@@H+](C)CCN1C ZINC000326945579 971349156 /nfs/dbraw/zinc/34/91/56/971349156.db2.gz NKVVJNDOVGVPDE-NSHDSACASA-N 0 2 391.877 0.571 20 0 GCADLN CN1C(=O)CN(NC(=O)c2ccc(COc3ccc(-c4nn[nH]n4)cc3)o2)C1=O ZINC000826010248 947401455 /nfs/dbraw/zinc/40/14/55/947401455.db2.gz FTBBPDOZSHPXAM-UHFFFAOYSA-N 0 2 397.351 0.578 20 0 GCADLN C[C@H](C(=O)N1CC(n2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)C1)c1cccc(O)c1 ZINC001573613531 947564805 /nfs/dbraw/zinc/56/48/05/947564805.db2.gz BTXQTUSHQKBUNQ-VIFPVBQESA-N 0 2 383.368 0.022 20 0 GCADLN Cc1nc(CN2CCN(CC(=O)Nc3sccc3-c3nn[nH]n3)CC2)n[nH]1 ZINC000826326072 947953219 /nfs/dbraw/zinc/95/32/19/947953219.db2.gz YPHWDLMBXAMLFU-UHFFFAOYSA-N 0 2 388.461 0.111 20 0 GCADLN CC(=O)N1CC[C@H](Nc2[nH]c(=O)n(C)c(=O)c2-c2nn[nH]n2)c2ccccc21 ZINC001573439976 948258913 /nfs/dbraw/zinc/25/89/13/948258913.db2.gz XQOFMUTYLHDBFQ-NSHDSACASA-N 0 2 382.384 0.576 20 0 GCADLN O=C1NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3-c3nn[nH]n3)ccc21 ZINC000826481956 948395421 /nfs/dbraw/zinc/39/54/21/948395421.db2.gz NPHLBZVVOLSGDX-UHFFFAOYSA-N 0 2 388.340 0.690 20 0 GCADLN CC(C)c1ccc(C(=O)Cn2c(=O)c(-c3nn[nH]n3)cn(CCO)c2=O)cc1 ZINC001574416406 948748934 /nfs/dbraw/zinc/74/89/34/948748934.db2.gz USHSGCMRAZWZBS-UHFFFAOYSA-N 0 2 384.396 0.189 20 0 GCADLN C[C@@H](CNC(=O)CCc1cnccn1)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001574916496 948776490 /nfs/dbraw/zinc/77/64/90/948776490.db2.gz CALHESLWGBGLDC-NSHDSACASA-N 0 2 383.416 0.194 20 0 GCADLN CC(C)c1ccc(OCC(=O)NCCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)cc1 ZINC001574418625 948778920 /nfs/dbraw/zinc/77/89/20/948778920.db2.gz ZDNDRUHKPFQTHN-UHFFFAOYSA-N 0 2 399.411 0.448 20 0 GCADLN CC(C)c1cccc(CNC(=O)CCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)c1 ZINC001574419963 948791038 /nfs/dbraw/zinc/79/10/38/948791038.db2.gz MFCFWLALLCZGSI-UHFFFAOYSA-N 0 2 383.412 0.959 20 0 GCADLN CC(C)[C@H](NC(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)c1ccccn1 ZINC001574081037 948812157 /nfs/dbraw/zinc/81/21/57/948812157.db2.gz WZMQZSPCBHAQNV-AWEZNQCLSA-N 0 2 384.400 0.428 20 0 GCADLN CC(C)(C(=O)N1CCC(Nc2ccnc(-c3nn[nH]n3)n2)CC1)c1cnc[nH]1 ZINC001573764014 948880041 /nfs/dbraw/zinc/88/00/41/948880041.db2.gz KEPLGWLOQLMEMD-UHFFFAOYSA-N 0 2 382.432 0.182 20 0 GCADLN CC(C)(C(=O)N1CCC[C@@H](Nc2ccnc(-c3nn[nH]n3)n2)C1)c1cnc[nH]1 ZINC001573765637 948916555 /nfs/dbraw/zinc/91/65/55/948916555.db2.gz UNHSVXSBRCNEFA-LLVKDONJSA-N 0 2 382.432 0.182 20 0 GCADLN C[C@@H](CNC(=O)CCc1nc[nH]n1)Nc1nc(Cl)c(-c2nn[nH]n2)s1 ZINC001574921409 948921651 /nfs/dbraw/zinc/92/16/51/948921651.db2.gz WNCFZTPGBVXGND-LURJTMIESA-N 0 2 382.841 0.644 20 0 GCADLN C[C@H](C(=O)N1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-])[NH+]1CCSCC1 ZINC001602789011 971541061 /nfs/dbraw/zinc/54/10/61/971541061.db2.gz FVNDTPLLAAALBS-OUAUKWLOSA-N 0 2 397.419 0.546 20 0 GCADLN CC(C)[C@H]1OCCC[C@@H]1CNC(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001574099505 949178635 /nfs/dbraw/zinc/17/86/35/949178635.db2.gz LNQONQLMYGSLQP-BXUZGUMPSA-N 0 2 391.432 0.087 20 0 GCADLN C[C@@H](CN(C)C(=O)C(F)C(F)(F)F)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574698288 949182820 /nfs/dbraw/zinc/18/28/20/949182820.db2.gz ITYONVWDVXDMAA-RCOVLWMOSA-N 0 2 377.302 0.672 20 0 GCADLN C[C@@H](CN(C)C(=O)[C@H](F)C(F)(F)F)NC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC001574698288 949182833 /nfs/dbraw/zinc/18/28/33/949182833.db2.gz ITYONVWDVXDMAA-RCOVLWMOSA-N 0 2 377.302 0.672 20 0 GCADLN C[C@@H](NC(=O)C(F)C(F)(F)F)C1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001575254461 949200183 /nfs/dbraw/zinc/20/01/83/949200183.db2.gz VYBKRHHKALQEGY-LHLIQPBNSA-N 0 2 389.313 0.672 20 0 GCADLN C[C@@H](NC(=O)[C@@H](F)C(F)(F)F)C1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001575254461 949200200 /nfs/dbraw/zinc/20/02/00/949200200.db2.gz VYBKRHHKALQEGY-LHLIQPBNSA-N 0 2 389.313 0.672 20 0 GCADLN C[C@@H]1CCC[C@H](C)[C@H]1NC(=O)N1CC(n2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)C1 ZINC001576151311 949213609 /nfs/dbraw/zinc/21/36/09/949213609.db2.gz GFEBLSADZQFQIN-IWIIMEHWSA-N 0 2 388.432 0.520 20 0 GCADLN CC1(c2cc(NC(=O)Cn3cc(-c4nn[nH]n4)c(=O)[nH]c3=O)no2)CCCC1 ZINC001575857731 949277817 /nfs/dbraw/zinc/27/78/17/949277817.db2.gz UJYAHBLIFZBCKM-UHFFFAOYSA-N 0 2 386.372 0.587 20 0 GCADLN C[C@H]1CCCC[C@]1(CNc1cncc(-c2nn[nH]n2)n1)NC(=O)c1cnn[nH]1 ZINC001576155149 949384212 /nfs/dbraw/zinc/38/42/12/949384212.db2.gz GVBCSQJNXKOSCI-MGPLVRAMSA-N 0 2 383.420 0.566 20 0 GCADLN C[C@@H]1CCCC[C@]1(CNc1cncc(-c2nn[nH]n2)n1)NC(=O)c1cnn[nH]1 ZINC001576155151 949386787 /nfs/dbraw/zinc/38/67/87/949386787.db2.gz GVBCSQJNXKOSCI-QLJPJBMISA-N 0 2 383.420 0.566 20 0 GCADLN C[C@@H](CNC(=O)Cc1nnc[nH]1)CNc1nc(Cl)c(-c2nn[nH]n2)s1 ZINC001574944587 949396599 /nfs/dbraw/zinc/39/65/99/949396599.db2.gz GAGKBZCQCRSJFQ-LURJTMIESA-N 0 2 382.841 0.502 20 0 GCADLN C[C@H](CNC(=O)Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)Cc1cccs1 ZINC001574945814 949418702 /nfs/dbraw/zinc/41/87/02/949418702.db2.gz OYCCKEWFYVNZHW-VIFPVBQESA-N 0 2 375.414 0.186 20 0 GCADLN C[C@H]1CCCC[C@@]1(CNc1ccc(-c2nn[nH]n2)nn1)NC(=O)c1cnn[nH]1 ZINC001576155989 949427138 /nfs/dbraw/zinc/42/71/38/949427138.db2.gz KYFDMFVGDBYSEM-QFYYESIMSA-N 0 2 383.420 0.566 20 0 GCADLN C[C@@H]1CCCC[C@]1(CNc1ccc(-c2nn[nH]n2)nn1)NC(=O)c1ncn[nH]1 ZINC001576156761 949460037 /nfs/dbraw/zinc/46/00/37/949460037.db2.gz OLUUKYRGARLRPN-QLJPJBMISA-N 0 2 383.420 0.566 20 0 GCADLN C[C@@H]1CCCC[C@]1(CNc1ccc(-c2nn[nH]n2)nn1)NC(=O)c1nc[nH]n1 ZINC001576156761 949460045 /nfs/dbraw/zinc/46/00/45/949460045.db2.gz OLUUKYRGARLRPN-QLJPJBMISA-N 0 2 383.420 0.566 20 0 GCADLN C[C@H]1CCCC[C@@H]1CNC(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001576167285 949605111 /nfs/dbraw/zinc/60/51/11/949605111.db2.gz CAAFHJZFGIFVFX-WDEREUQCSA-N 0 2 376.421 0.255 20 0 GCADLN C[C@H](CNC(=O)[C@@H]1C[C@H]1c1cccnc1)CNc1ccnc(-c2nn[nH]n2)n1 ZINC001574958107 949650139 /nfs/dbraw/zinc/65/01/39/949650139.db2.gz GQIVQQASMSNCPQ-FPMFFAJLSA-N 0 2 379.428 0.442 20 0 GCADLN CC(C)(C)[C@@H](CNc1ccnc(-c2nn[nH]n2)n1)NC(=O)C(F)C(F)(F)F ZINC001573815488 949651190 /nfs/dbraw/zinc/65/11/90/949651190.db2.gz IAWOXPCHRPWQDF-APPZFPTMSA-N 0 2 390.345 0.922 20 0 GCADLN C[C@@H]1CCCN(C(=O)Cc2ncn[nH]2)[C@@H]1CNc1cnc(-c2nn[nH]n2)cn1 ZINC001576169723 949689077 /nfs/dbraw/zinc/68/90/77/949689077.db2.gz HXHGGGVNQCXYQU-ZYHUDNBSSA-N 0 2 383.420 0.057 20 0 GCADLN C[C@H](NC(=O)CCS(C)(=O)=O)[C@H](C)Nc1ncc(-c2nn[nH]n2)cc1F ZINC001575276461 949721858 /nfs/dbraw/zinc/72/18/58/949721858.db2.gz JFWWSSRSAKXRAH-IUCAKERBSA-N 0 2 385.425 0.141 20 0 GCADLN C[C@H]1CCCN(C(=O)Cc2ncn[nH]2)[C@@H]1CNc1ccc(-c2nn[nH]n2)cn1 ZINC001576172590 949809675 /nfs/dbraw/zinc/80/96/75/949809675.db2.gz XPILNXNLVTXWKT-WCQYABFASA-N 0 2 382.432 0.662 20 0 GCADLN C[C@H](CN(C)C(=O)CCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)c1nccs1 ZINC001574724327 949869715 /nfs/dbraw/zinc/86/97/15/949869715.db2.gz HBWXGRWYROGQGI-SECBINFHSA-N 0 2 390.429 0.238 20 0 GCADLN C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)CNC(=O)C(F)C(F)(F)F ZINC001574968055 949888751 /nfs/dbraw/zinc/88/87/51/949888751.db2.gz LMGQLLUVDLLKGP-MUWHJKNJSA-N 0 2 377.302 0.577 20 0 GCADLN C[C@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)CNC(=O)[C@H](F)C(F)(F)F ZINC001574968055 949888772 /nfs/dbraw/zinc/88/87/72/949888772.db2.gz LMGQLLUVDLLKGP-MUWHJKNJSA-N 0 2 377.302 0.577 20 0 GCADLN CC(C)(C)[C@H]1CCCC[C@@H]1NC(=O)Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001573826035 949898814 /nfs/dbraw/zinc/89/88/14/949898814.db2.gz FISCNLRJJWDRSX-RYUDHWBXSA-N 0 2 375.433 0.850 20 0 GCADLN C[C@@H]1[C@@H](NC(=O)Cc2cscn2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001575887310 949901523 /nfs/dbraw/zinc/90/15/23/949901523.db2.gz YSSWZVVQGRNSLI-SKDRFNHKSA-N 0 2 386.441 0.613 20 0 GCADLN C[C@@H](CNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)CNC(=O)c1[nH]nc2c1CCC2 ZINC001574968790 949909554 /nfs/dbraw/zinc/90/95/54/949909554.db2.gz SFQYWXHILKRBDI-VIFPVBQESA-N 0 2 383.416 0.203 20 0 GCADLN C[C@H]1CCCN(C(=O)c2cc[nH]n2)[C@@H]1CCNc1ccnc(-c2nn[nH]n2)n1 ZINC001576180059 949931831 /nfs/dbraw/zinc/93/18/31/949931831.db2.gz GZNULEUPBLPLBF-WCQYABFASA-N 0 2 382.432 0.545 20 0 GCADLN C[C@H]1CCCN(C(=O)c2ccn[nH]2)[C@@H]1CCNc1ccnc(-c2nn[nH]n2)n1 ZINC001576180059 949931851 /nfs/dbraw/zinc/93/18/51/949931851.db2.gz GZNULEUPBLPLBF-WCQYABFASA-N 0 2 382.432 0.545 20 0 GCADLN C[C@H](C(=O)[O-])[N@H+](CC(=O)Nc1cc(S(N)(=O)=O)ccc1Cl)C1CC1 ZINC001602819850 971621560 /nfs/dbraw/zinc/62/15/60/971621560.db2.gz KTPVCLIDVUFREC-MRVPVSSYSA-N 0 2 375.834 0.863 20 0 GCADLN C[C@H](C(=O)[O-])[N@@H+](CC(=O)Nc1cc(S(N)(=O)=O)ccc1Cl)C1CC1 ZINC001602819850 971621568 /nfs/dbraw/zinc/62/15/68/971621568.db2.gz KTPVCLIDVUFREC-MRVPVSSYSA-N 0 2 375.834 0.863 20 0 GCADLN 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CC(C)(Cc1ccccc1)C(=O)NCCn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O ZINC001571219386 953125702 /nfs/dbraw/zinc/12/57/02/953125702.db2.gz OBTMOCRFKMMXBK-UHFFFAOYSA-N 0 2 383.412 0.514 20 0 GCADLN C[C@@H](Nc1ccc(-c2nn[nH]n2)nc1)[C@@H]1CCN(C(=O)C2=NC(=O)N(C)C2)C1 ZINC001571222881 953139499 /nfs/dbraw/zinc/13/94/99/953139499.db2.gz MSHWSKBGIYGOGF-GHMZBOCLSA-N 0 2 383.416 0.664 20 0 GCADLN C[C@@H](Nc1ccc(-c2nn[nH]n2)nc1)[C@H]1CCN(C(=O)C2=NC(=O)N(C)C2)C1 ZINC001571222882 953139918 /nfs/dbraw/zinc/13/99/18/953139918.db2.gz MSHWSKBGIYGOGF-MNOVXSKESA-N 0 2 383.416 0.664 20 0 GCADLN Cc1cccc([C@@H](C)CNC(=O)CCn2cc(-c3nn[nH]n3)c(=O)[nH]c2=O)c1 ZINC001571223404 953143938 /nfs/dbraw/zinc/14/39/38/953143938.db2.gz QTOYNPTWDRZWFF-LBPRGKRZSA-N 0 2 383.412 0.747 20 0 GCADLN C[C@@H]1C[C@@H](Nc2ccc(-c3nn[nH]n3)nc2)CCN1C(=O)C1=NC(=O)N(C)C1 ZINC001571223976 953148766 /nfs/dbraw/zinc/14/87/66/953148766.db2.gz WNFVNNYNGOGCOL-MNOVXSKESA-N 0 2 383.416 0.806 20 0 GCADLN Cc1[nH]nc(C(=O)N2C[C@@H](Nc3cc[nH+]cc3-c3nn[nH]n3)C(C)(C)C2)c1[O-] ZINC001571224589 953149405 /nfs/dbraw/zinc/14/94/05/953149405.db2.gz AKZLLSHJWKGLFL-GFCCVEGCSA-N 0 2 383.416 0.383 20 0 GCADLN Cc1noc(C)c1C(=O)N1CCCN(c2nc(C)cc(-c3nn[nH]n3)n2)CC1 ZINC001571224653 953149876 /nfs/dbraw/zinc/14/98/76/953149876.db2.gz BYPZJLYTAVNPJI-UHFFFAOYSA-N 0 2 383.416 0.922 20 0 GCADLN Cc1cc(N2CCC[C@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)nc(CO)n1 ZINC001571224603 953149906 /nfs/dbraw/zinc/14/99/06/953149906.db2.gz ASPGJBYYAHOMEI-LBPRGKRZSA-N 0 2 383.416 0.184 20 0 GCADLN Cc1nccn1CC(=O)N1CC[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)[C@@H]1C ZINC001571224636 953149915 /nfs/dbraw/zinc/14/99/15/953149915.db2.gz BMZSAQIHXZQHKV-JQWIXIFHSA-N 0 2 383.416 0.119 20 0 GCADLN Cc1c[nH]nc1C(=O)N1CCC[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)[C@H]1C ZINC001571224666 953150057 /nfs/dbraw/zinc/15/00/57/953150057.db2.gz CJCPJMGDHCRWRI-GHMZBOCLSA-N 0 2 383.416 0.649 20 0 GCADLN Cc1cc[nH]c1C(=O)NC[C@@H]1CN(c2nccnc2-c2nn[nH]n2)CCCO1 ZINC001571224639 953150095 /nfs/dbraw/zinc/15/00/95/953150095.db2.gz BNGVXNHTGPNICS-GFCCVEGCSA-N 0 2 383.416 0.319 20 0 GCADLN Cc1cc(CCC(=O)N2CCCN(c3cnc(-c4nn[nH]n4)cn3)CC2)no1 ZINC001571224646 953150105 /nfs/dbraw/zinc/15/01/05/953150105.db2.gz BSTWXGLULSXAOQ-UHFFFAOYSA-N 0 2 383.416 0.625 20 0 GCADLN Cc1[nH]nc(C(=O)N2CC[C@@H](Nc3cc[nH+]cc3-c3nn[nH]n3)C[C@H]2C)c1[O-] ZINC001571224952 953151812 /nfs/dbraw/zinc/15/18/12/953151812.db2.gz HDOZLHXQLHHWGR-MWLCHTKSSA-N 0 2 383.416 0.526 20 0 GCADLN CCc1nc(-c2nn[nH]n2)cc(N2C[C@@H](NC(=O)c3ncn[nH]3)CC[C@H]2C)n1 ZINC001571228188 953162242 /nfs/dbraw/zinc/16/22/42/953162242.db2.gz KIUXXNJTTQDAAX-ZJUUUORDSA-N 0 2 383.420 0.125 20 0 GCADLN CCc1nc(-c2nn[nH]n2)cc(N2C[C@@H](NC(=O)c3nc[nH]n3)CC[C@H]2C)n1 ZINC001571228188 953162244 /nfs/dbraw/zinc/16/22/44/953162244.db2.gz KIUXXNJTTQDAAX-ZJUUUORDSA-N 0 2 383.420 0.125 20 0 GCADLN CC1(C)CC[C@H](CNC(=O)c2nnc[nH]2)N(c2ccnc(-c3nn[nH]n3)n2)C1 ZINC001571228681 953166078 /nfs/dbraw/zinc/16/60/78/953166078.db2.gz VNEUDIBFJRTKFU-SNVBAGLBSA-N 0 2 383.420 0.200 20 0 GCADLN O=C(Cn1cc(-c2nn[nH]n2)c(=O)[nH]c1=O)NCC1(c2cccc(F)c2)CC1 ZINC001571254291 953338238 /nfs/dbraw/zinc/33/82/38/953338238.db2.gz BIEIJFJXTPKIOE-UHFFFAOYSA-N 0 2 385.359 0.116 20 0 GCADLN C[C@@H](C(=O)N1CC[NH2+][C@H](Cc2ccc(F)cc2)C1)n1cnc(-c2nn[n-]n2)n1 ZINC001571256156 953363119 /nfs/dbraw/zinc/36/31/19/953363119.db2.gz ZJSKDTSUDLDIEA-SMDDNHRTSA-N 0 2 385.407 0.201 20 0 GCADLN CC(C)(CCNC(=O)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1)C(=O)[O-] ZINC000424390616 953456482 /nfs/dbraw/zinc/45/64/82/953456482.db2.gz FOIOMDJZOPGNAV-UHFFFAOYSA-N 0 2 391.472 0.920 20 0 GCADLN C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000530205407 953557514 /nfs/dbraw/zinc/55/75/14/953557514.db2.gz FSMQHXSPLAXXLL-DIFFPNOSSA-N 0 2 381.454 0.551 20 0 GCADLN C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000530205407 953557524 /nfs/dbraw/zinc/55/75/24/953557524.db2.gz FSMQHXSPLAXXLL-DIFFPNOSSA-N 0 2 381.454 0.551 20 0 GCADLN O=C([O-])C(=O)N1CC[NH+](C[C@@H](O)COc2cccc(C(F)(F)F)c2)CC1 ZINC001594828241 953955687 /nfs/dbraw/zinc/95/56/87/953955687.db2.gz NBCBBJKNFWOEHW-GFCCVEGCSA-N 0 2 376.331 0.674 20 0 GCADLN COc1ccc(NC(=O)C[N@@H+](CC(=O)[O-])CC2CC2)cc1S(=O)(=O)N(C)C ZINC000650512156 954025006 /nfs/dbraw/zinc/02/50/06/954025006.db2.gz RIDDCXXFSILLLU-UHFFFAOYSA-N 0 2 399.469 0.681 20 0 GCADLN COc1ccc(NC(=O)C[N@H+](CC(=O)[O-])CC2CC2)cc1S(=O)(=O)N(C)C ZINC000650512156 954025015 /nfs/dbraw/zinc/02/50/15/954025015.db2.gz RIDDCXXFSILLLU-UHFFFAOYSA-N 0 2 399.469 0.681 20 0 GCADLN C[NH+](C)[C@@]1(C(=O)N[C@@H]2CCCCN(CC(=O)[O-])C2=O)COc2ccccc2C1 ZINC001593693675 954056800 /nfs/dbraw/zinc/05/68/00/954056800.db2.gz QRMFABMGDSBFBI-FOIQADDNSA-N 0 2 389.452 0.504 20 0 GCADLN C[NH+](C)[C@]1(C(=O)N[C@H]2CCCCN(CC(=O)[O-])C2=O)COc2ccccc2C1 ZINC001593693678 954058139 /nfs/dbraw/zinc/05/81/39/954058139.db2.gz QRMFABMGDSBFBI-YWZLYKJASA-N 0 2 389.452 0.504 20 0 GCADLN CN(CCCn1cc[nH+]c1)C(=O)[C@@]1(C(=O)[O-])CN(C(=O)OC(C)(C)C)CCO1 ZINC001593751351 954416151 /nfs/dbraw/zinc/41/61/51/954416151.db2.gz YEQOLFPSGDNNQP-GOSISDBHSA-N 0 2 396.444 0.822 20 0 GCADLN C[N@@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)NCc1ccc(C(=O)[O-])cc1 ZINC001593774314 954579851 /nfs/dbraw/zinc/57/98/51/954579851.db2.gz QJVFZVLJYWLDPK-IBGZPJMESA-N 0 2 377.441 0.800 20 0 GCADLN C[N@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)NCc1ccc(C(=O)[O-])cc1 ZINC001593774314 954579860 /nfs/dbraw/zinc/57/98/60/954579860.db2.gz QJVFZVLJYWLDPK-IBGZPJMESA-N 0 2 377.441 0.800 20 0 GCADLN O=C([O-])[C@@H]1CC(=O)N(C2CC[NH+](Cc3nc4c(c(=O)[nH]3)COCC4)CC2)C1 ZINC001594898888 954597713 /nfs/dbraw/zinc/59/77/13/954597713.db2.gz UHZUPUIXZPXRQQ-LLVKDONJSA-N 0 2 376.413 0.152 20 0 GCADLN C[NH+]1CCN(C(=O)c2ccccc2NC(=O)c2cccn(CC(=O)[O-])c2=O)CC1 ZINC001593780717 954654707 /nfs/dbraw/zinc/65/47/07/954654707.db2.gz FHMHZCOMXOEGCB-UHFFFAOYSA-N 0 2 398.419 0.573 20 0 GCADLN O=C([O-])C1CC2(C1)CC[C@@H](CNS(=O)(=O)CCC[NH+]1CCOCC1)O2 ZINC001594908079 954693468 /nfs/dbraw/zinc/69/34/68/954693468.db2.gz ZPLOCOGSBJZIDH-BBBYJDLNSA-N 0 2 376.475 0.041 20 0 GCADLN C[N@@H+]1CCc2c(cccc2S(=O)(=O)N[C@@H]2CCCCN(CC(=O)[O-])C2=O)C1 ZINC001593787370 954721122 /nfs/dbraw/zinc/72/11/22/954721122.db2.gz FKNMZLPCNPDAMB-OAHLLOKOSA-N 0 2 395.481 0.419 20 0 GCADLN C[N@H+]1CCc2c(cccc2S(=O)(=O)N[C@@H]2CCCCN(CC(=O)[O-])C2=O)C1 ZINC001593787370 954721133 /nfs/dbraw/zinc/72/11/33/954721133.db2.gz FKNMZLPCNPDAMB-OAHLLOKOSA-N 0 2 395.481 0.419 20 0 GCADLN COC(=O)C1CC2(C1)CN(C(=O)/C=C(\C)C[NH+]1CCOCC1)C[C@@H]2C(=O)[O-] ZINC001593821435 955041454 /nfs/dbraw/zinc/04/14/54/955041454.db2.gz QXXQKAOJCVDNFO-BLUAKLRLSA-N 0 2 380.441 0.377 20 0 GCADLN COC(=O)CC[N@H+](CC(=O)[O-])[C@@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 ZINC001593841133 955364453 /nfs/dbraw/zinc/36/44/53/955364453.db2.gz PPKKOFWSPOEESS-STQMWFEESA-N 0 2 394.424 0.973 20 0 GCADLN COC(=O)CC[N@@H+](CC(=O)[O-])[C@@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 ZINC001593841133 955364460 /nfs/dbraw/zinc/36/44/60/955364460.db2.gz PPKKOFWSPOEESS-STQMWFEESA-N 0 2 394.424 0.973 20 0 GCADLN COC(=O)c1sc(NC(=O)C[N@@H+]2CC[C@H](C(=O)[O-])C2)c(C(=O)OC)c1C ZINC000818528103 955401469 /nfs/dbraw/zinc/40/14/69/955401469.db2.gz JOIZTLTYQNEJRF-VIFPVBQESA-N 0 2 384.410 0.975 20 0 GCADLN COC(=O)c1sc(NC(=O)C[N@H+]2CC[C@H](C(=O)[O-])C2)c(C(=O)OC)c1C ZINC000818528103 955401479 /nfs/dbraw/zinc/40/14/79/955401479.db2.gz JOIZTLTYQNEJRF-VIFPVBQESA-N 0 2 384.410 0.975 20 0 GCADLN Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)N[C@H]2CCCCN(CC(=O)[O-])C2=O)C1 ZINC001594555466 955755381 /nfs/dbraw/zinc/75/53/81/955755381.db2.gz FXCRABNMMMLPCV-KGLIPLIRSA-N 0 2 377.445 0.775 20 0 GCADLN Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)Cc2ccccc2C(=O)[O-])CC1 ZINC001594586682 956004765 /nfs/dbraw/zinc/00/47/65/956004765.db2.gz WOFHBBIYLKZBFH-UHFFFAOYSA-N 0 2 380.408 0.953 20 0 GCADLN C[C@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1 ZINC001589131756 956202044 /nfs/dbraw/zinc/20/20/44/956202044.db2.gz FKJHYZNTJPWFKQ-KBPBESRZSA-N 0 2 375.491 0.403 20 0 GCADLN NC(=O)c1ccc(NC(=O)c2cccn(CC(=O)[O-])c2=O)c(-n2cc[nH+]c2)c1 ZINC001594650095 956468159 /nfs/dbraw/zinc/46/81/59/956468159.db2.gz KVTXAZQFHCJNRC-UHFFFAOYSA-N 0 2 381.348 0.470 20 0 GCADLN COC[C@]1(C(=O)[O-])CN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)CCO1 ZINC001593977588 956680093 /nfs/dbraw/zinc/68/00/93/956680093.db2.gz CBMDXCXMNZXOHX-SFHVURJKSA-N 0 2 378.429 0.693 20 0 GCADLN CC(C)[C@@H](C(=O)N[C@H]1CCCCN(CC(=O)[O-])C1=O)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000902430484 956723139 /nfs/dbraw/zinc/72/31/39/956723139.db2.gz GZCJVQCULWORBN-IVSAIRAKSA-N 0 2 383.489 0.702 20 0 GCADLN CC(C)[C@@H](C(=O)N[C@H]1CCCCN(CC(=O)[O-])C1=O)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000902430484 956723148 /nfs/dbraw/zinc/72/31/48/956723148.db2.gz GZCJVQCULWORBN-IVSAIRAKSA-N 0 2 383.489 0.702 20 0 GCADLN COC[C@]1(C(=O)[O-])C[N@H+](CC(=O)N2CCc3[nH]c4ccccc4c3C2)CCO1 ZINC001593985971 956779241 /nfs/dbraw/zinc/77/92/41/956779241.db2.gz MOSGBFHVVNVONQ-FQEVSTJZSA-N 0 2 387.436 0.855 20 0 GCADLN 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O=C(Cn1[nH]cc2c(=O)ncnc1-2)N1CCOc2ncc(Br)cc21 ZINC000754810658 640459871 /nfs/dbraw/zinc/45/98/71/640459871.db2.gz FCUUWKUDOUFBHJ-UHFFFAOYSA-N 0 2 391.185 0.654 20 0 GCADLN CC(C)(NC(=O)C(F)(F)F)C(=O)OCCc1ccc(S(N)(=O)=O)cc1 ZINC000759111730 640543410 /nfs/dbraw/zinc/54/34/10/640543410.db2.gz OZXRYEDTJUTOMV-UHFFFAOYSA-N 0 2 382.360 0.877 20 0 GCADLN CC(C)(NC(=O)C(F)(F)F)C(=O)OCC(=O)NC(=O)NCC(F)(F)F ZINC000759131146 640544068 /nfs/dbraw/zinc/54/40/68/640544068.db2.gz VGULIZUPTWKXSB-UHFFFAOYSA-N 0 2 381.229 0.375 20 0 GCADLN Cn1cc(NS(=O)(=O)c2ccsc2C(=O)OCc2cn(C)nn2)cn1 ZINC000759561739 640553222 /nfs/dbraw/zinc/55/32/22/640553222.db2.gz LTDIGVWRMPBXSA-UHFFFAOYSA-N 0 2 382.427 0.768 20 0 GCADLN COCCS(=O)(=O)c1ccc(CNC(=O)C[C@H]2SC(=N)NC2=O)cc1 ZINC000760561226 640574997 /nfs/dbraw/zinc/57/49/97/640574997.db2.gz MTSWPSPUARBJSW-GFCCVEGCSA-N 0 2 385.467 0.279 20 0 GCADLN Cc1cc(C(=O)[O-])cc(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCN2C)c1Cl ZINC000761291136 640591084 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