smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[nH]cc1C(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000822420022 946084724 /nfs/dbraw/zinc/08/47/24/946084724.db2.gz YLNUVCPLCDSEKG-UHFFFAOYSA-N 0 1 318.322 0.035 20 50 DCGDMN CC(=O)NCC[N@H+](C[C@H](C)CBr)[C@H](C)C(=O)[O-] ZINC001588513122 958765447 /nfs/dbraw/zinc/76/54/47/958765447.db2.gz HEGUFSYYZHHFHU-RKDXNWHRSA-N 0 1 309.204 0.929 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1cc(Cl)cc(C(=O)[O-])c1 ZINC001598197058 990803708 /nfs/dbraw/zinc/80/37/08/990803708.db2.gz QBTDTWFPHUQVDS-UHFFFAOYSA-N 0 1 314.729 0.753 20 50 DCGDMN C[C@@H]1C[C@@H](NC(=O)NNC(=O)C(=O)[O-])C[N@H+]1Cc1ccccc1 ZINC001594255311 998983766 /nfs/dbraw/zinc/98/37/66/998983766.db2.gz MNGRAIBEEKFNKX-ZYHUDNBSSA-N 0 1 320.349 0.064 20 50 DCGDMN C[N@H+](CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1)[C@H]1CCSC1 ZINC000833692477 605082336 /nfs/dbraw/zinc/08/23/36/605082336.db2.gz QDQTVVXHUWMVQG-JTQLQIEISA-N 0 1 310.379 0.660 20 50 DCGDMN C[N@@H+](CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1)[C@H]1CCSC1 ZINC000833692477 605082341 /nfs/dbraw/zinc/08/23/41/605082341.db2.gz QDQTVVXHUWMVQG-JTQLQIEISA-N 0 1 310.379 0.660 20 50 DCGDMN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1n[nH]cc1[N+](=O)[O-] ZINC000826449461 608199185 /nfs/dbraw/zinc/19/91/85/608199185.db2.gz UJWFGGHUQMSWFU-UHFFFAOYSA-N 0 1 315.253 0.255 20 50 DCGDMN O=C(NN=C1CCN2CCC[C@@H]12)c1cccc(-c2nn[nH]n2)c1 ZINC000826444801 608229326 /nfs/dbraw/zinc/22/93/26/608229326.db2.gz UWPWCUKUUIDCRP-ZDUSSCGKSA-N 0 1 311.349 0.821 20 50 DCGDMN O=C(C[N@@H+]1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])NNC(=O)C1CC1 ZINC000739275087 955252989 /nfs/dbraw/zinc/25/29/89/955252989.db2.gz VULYNNYZXLUPGW-TUAOUCFPSA-N 0 1 309.366 0.262 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@H](CCC(=O)[O-])C1 ZINC001588631010 959609298 /nfs/dbraw/zinc/60/92/98/959609298.db2.gz XUXYMXXMDNVRQP-LLVKDONJSA-N 0 1 313.398 0.757 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCC[C@H](CCC(=O)[O-])C1 ZINC001588631010 959609311 /nfs/dbraw/zinc/60/93/11/959609311.db2.gz XUXYMXXMDNVRQP-LLVKDONJSA-N 0 1 313.398 0.757 20 50 DCGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2cccs2)C[C@H]1C(=O)[O-] ZINC000251727213 961257100 /nfs/dbraw/zinc/25/71/00/961257100.db2.gz KEKJFPLZHFPCPX-DTWKUNHWSA-N 0 1 311.363 0.162 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@@H](C(=O)[O-])CC[C@H]1C ZINC001588843337 961844353 /nfs/dbraw/zinc/84/43/53/961844353.db2.gz MEJDHFYPGTVYRC-WOPDTQHZSA-N 0 1 313.398 0.754 20 50 DCGDMN O=C([O-])C1CC[NH+](CC(=O)NNC(=O)c2ccccc2)CC1 ZINC000314218817 963727423 /nfs/dbraw/zinc/72/74/23/963727423.db2.gz BDRSAHUTIUHNIP-UHFFFAOYSA-N 0 1 305.334 0.244 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](CCC(=O)[O-])C(C)C ZINC000736401701 978329966 /nfs/dbraw/zinc/32/99/66/978329966.db2.gz KTTHHNMLXPENKG-LLVKDONJSA-N 0 1 301.387 0.754 20 50 DCGDMN C[C@@H](C[N@@H+](C)CC(=O)NNC(=O)c1ccc(F)cc1)C(=O)[O-] ZINC000736570667 978342911 /nfs/dbraw/zinc/34/29/11/978342911.db2.gz DWBDSYYCTBWAOP-VIFPVBQESA-N 0 1 311.313 0.239 20 50 DCGDMN CC[C@@H](C)[N@H+](CC(=O)[O-])[C@H](C)C(=O)NNC(=O)CC(C)C ZINC001594978086 982758443 /nfs/dbraw/zinc/75/84/43/982758443.db2.gz HFBGNWCKEDVYID-GHMZBOCLSA-N 0 1 301.387 0.754 20 50 DCGDMN CC[C@@H](C)[N@@H+](CC(=O)[O-])[C@H](C)C(=O)NNC(=O)CC(C)C ZINC001594978086 982758447 /nfs/dbraw/zinc/75/84/47/982758447.db2.gz HFBGNWCKEDVYID-GHMZBOCLSA-N 0 1 301.387 0.754 20 50 DCGDMN CC[N@@H+]1CCO[C@H](C(=O)NNc2ccc(C)c(C(=O)[O-])c2)C1 ZINC001596441964 984131656 /nfs/dbraw/zinc/13/16/56/984131656.db2.gz BRCMUGUWZJCQMO-ZDUSSCGKSA-N 0 1 307.350 0.857 20 50 DCGDMN CC[N@H+]1CCO[C@H](C(=O)NNc2ccc(C)c(C(=O)[O-])c2)C1 ZINC001596441964 984131659 /nfs/dbraw/zinc/13/16/59/984131659.db2.gz BRCMUGUWZJCQMO-ZDUSSCGKSA-N 0 1 307.350 0.857 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1cc(F)c(C(=O)[O-])c(F)c1 ZINC001598197012 990803737 /nfs/dbraw/zinc/80/37/37/990803737.db2.gz NECRQBTVTRNAAB-UHFFFAOYSA-N 0 1 316.264 0.377 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1ccc(CCC(=O)[O-])cc1 ZINC001598197097 990804493 /nfs/dbraw/zinc/80/44/93/990804493.db2.gz UFPKMMGGOYBCMO-UHFFFAOYSA-N 0 1 308.338 0.418 20 50 DCGDMN C[C@H]1C[N@@H+](C2CC2)CC1=NNC(=O)NC1CCN(C(=O)[O-])CC1 ZINC000826047881 603486990 /nfs/dbraw/zinc/48/69/90/603486990.db2.gz GGIYVOYXYWOXQR-JTQLQIEISA-N 0 1 323.397 0.898 20 50 DCGDMN C[C@H]1C[N@H+](C2CC2)CC1=NNC(=O)NC1CCN(C(=O)[O-])CC1 ZINC000826047881 603486992 /nfs/dbraw/zinc/48/69/92/603486992.db2.gz GGIYVOYXYWOXQR-JTQLQIEISA-N 0 1 323.397 0.898 20 50 DCGDMN O=C([O-])NNC(=O)Nc1ccc(CC[NH+]2CCOCC2)cc1 ZINC000834250367 605677145 /nfs/dbraw/zinc/67/71/45/605677145.db2.gz HYWVJWFIBLJCTC-UHFFFAOYSA-N 0 1 308.338 0.865 20 50 DCGDMN Cn1cccc1C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)s1 ZINC000822690307 946157806 /nfs/dbraw/zinc/15/78/06/946157806.db2.gz VYIOZZAGSSNVHU-UHFFFAOYSA-N 0 1 317.334 0.342 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CC[C@H](C(=O)[O-])C2)cc1 ZINC000818874972 955425772 /nfs/dbraw/zinc/42/57/72/955425772.db2.gz PXEWXFIALKEFSM-LBPRGKRZSA-N 0 1 305.334 0.163 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CC[C@H](C(=O)[O-])C2)cc1 ZINC000818874972 955425776 /nfs/dbraw/zinc/42/57/76/955425776.db2.gz PXEWXFIALKEFSM-LBPRGKRZSA-N 0 1 305.334 0.163 20 50 DCGDMN Cc1[nH+]cc2n1C[C@@H](C(=O)NN=c1[nH]cccc1C(=O)[O-])CC2 ZINC001594469977 959551037 /nfs/dbraw/zinc/55/10/37/959551037.db2.gz XTEMOPWTTVLJNX-JTQLQIEISA-N 0 1 315.333 0.990 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[NH+]1CCC(CC(=O)[O-])CC1 ZINC000736401745 978330451 /nfs/dbraw/zinc/33/04/51/978330451.db2.gz LOGAARASKQHIRC-LLVKDONJSA-N 0 1 313.398 0.755 20 50 DCGDMN C[NH+]1CCN(C(=O)NN=Cc2ccccc2OCC(=O)[O-])CC1 ZINC000790174625 978798727 /nfs/dbraw/zinc/79/87/27/978798727.db2.gz SZKDZPUPUOCMAF-UHFFFAOYSA-N 0 1 320.349 0.441 20 50 DCGDMN CCCC[N@H+]1CCCC[C@@H]1CNC(=O)NNC(=O)C(=O)[O-] ZINC001595750856 982431681 /nfs/dbraw/zinc/43/16/81/982431681.db2.gz IKEJVEPBZMMXHH-SNVBAGLBSA-N 0 1 300.359 0.056 20 50 DCGDMN C[N@@H+](CC(=O)NNC(=O)c1ccccc1)C(C)(C)CC(=O)[O-] ZINC001598396907 991665194 /nfs/dbraw/zinc/66/51/94/991665194.db2.gz XLFDHHNELKVKDZ-UHFFFAOYSA-N 0 1 307.350 0.633 20 50 DCGDMN COCC[N@@H+](C)CCCNC(=O)NNc1cccc(C(=O)[O-])c1 ZINC001599231107 997856010 /nfs/dbraw/zinc/85/60/10/997856010.db2.gz NABUIQJQBHYVNE-UHFFFAOYSA-N 0 1 324.381 0.979 20 50 DCGDMN C=CCOCC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000735437344 944650346 /nfs/dbraw/zinc/65/03/46/944650346.db2.gz DYDZULHHPPIOOS-UHFFFAOYSA-N 0 1 307.314 0.624 20 50 DCGDMN O=C(NCC1CC1)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000823176677 946338483 /nfs/dbraw/zinc/33/84/83/946338483.db2.gz WMYVCMRNFWMQAD-UHFFFAOYSA-N 0 1 307.339 0.282 20 50 DCGDMN CC(=O)NCC[N@H+](C[C@H](C)CBr)[C@@H](C)C(=O)[O-] ZINC001588513110 958763522 /nfs/dbraw/zinc/76/35/22/958763522.db2.gz HEGUFSYYZHHFHU-BDAKNGLRSA-N 0 1 309.204 0.929 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@@H]2C[C@@]21C(=O)[O-] ZINC001591111646 991772128 /nfs/dbraw/zinc/77/21/28/991772128.db2.gz SHNUVEWCEUMRDQ-RWSFTLGLSA-N 0 1 311.382 0.508 20 50 DCGDMN COCC[N@@H+](C)CCNC(=O)NNc1ccc(CC(=O)[O-])cc1 ZINC001599231569 997867575 /nfs/dbraw/zinc/86/75/75/997867575.db2.gz CIVPHVIMTXFBCS-UHFFFAOYSA-N 0 1 324.381 0.518 20 50 DCGDMN C[C@@H]1[C@@H](NC(=O)NNC(=O)C(=O)[O-])CC[N@H+]1Cc1ccccc1 ZINC001594191289 998747218 /nfs/dbraw/zinc/74/72/18/998747218.db2.gz VPFNGMNWGAPTQX-PWSUYJOCSA-N 0 1 320.349 0.064 20 50 DCGDMN C[C@H](C(=O)NNC(=O)C[NH+](C)C)[C@@H](NC(=O)[O-])c1ccccc1 ZINC000823705137 603558764 /nfs/dbraw/zinc/55/87/64/603558764.db2.gz USDPWNHYZFVMCT-GXFFZTMASA-N 0 1 322.365 0.340 20 50 DCGDMN COC[C@H](C)C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736966982 944921548 /nfs/dbraw/zinc/92/15/48/944921548.db2.gz DIEGPJNYSOTXEC-ZETCQYMHSA-N 0 1 309.330 0.704 20 50 DCGDMN C[C@H]1C[C@H](C(=O)[O-])C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000398716226 951600774 /nfs/dbraw/zinc/60/07/74/951600774.db2.gz FUDPWWMUUOOMGK-AAEUAGOBSA-N 0 1 319.361 0.490 20 50 DCGDMN O=C([O-])c1ccc[nH]c1=NNC(=O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC001594781608 953634606 /nfs/dbraw/zinc/63/46/06/953634606.db2.gz GAUZZNWDFDKYBO-SECBINFHSA-N 0 1 305.338 0.643 20 50 DCGDMN O=C([O-])C1CC[NH+](CC(=O)NNC(=O)c2ccc(F)cc2)CC1 ZINC000740370116 955259627 /nfs/dbraw/zinc/25/96/27/955259627.db2.gz VKDQZMBUAZAMJV-UHFFFAOYSA-N 0 1 323.324 0.383 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC001591111844 991773805 /nfs/dbraw/zinc/77/38/05/991773805.db2.gz USUTVQMSHLNUFD-IJLUTSLNSA-N 0 1 313.398 0.611 20 50 DCGDMN C[C@@H](C(=O)NNC(=O)C[NH+](C)C)[C@H](NC(=O)[O-])c1ccccc1 ZINC000823705138 603558567 /nfs/dbraw/zinc/55/85/67/603558567.db2.gz USDPWNHYZFVMCT-MFKMUULPSA-N 0 1 322.365 0.340 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@@H]2CCOC2)o1 ZINC000735939354 944722445 /nfs/dbraw/zinc/72/24/45/944722445.db2.gz NMSBTPFWLNZUHC-QMMMGPOBSA-N 0 1 321.341 0.848 20 50 DCGDMN CCC1(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)COC1 ZINC000820943817 945594518 /nfs/dbraw/zinc/59/45/18/945594518.db2.gz BSBKFJKYZNGGBB-UHFFFAOYSA-N 0 1 321.341 0.848 20 50 DCGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000818958967 955427620 /nfs/dbraw/zinc/42/76/20/955427620.db2.gz UAEIQDXWYLLDTM-ZDUSSCGKSA-N 0 1 319.361 0.091 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC001588630901 959607585 /nfs/dbraw/zinc/60/75/85/959607585.db2.gz OBQJBJCSGVQJPS-LBPRGKRZSA-N 0 1 321.377 0.465 20 50 DCGDMN CC[C@@](COC)([NH2+][C@H](C)C(=O)NNC(=O)CC(C)C)C(=O)[O-] ZINC001595194641 979903157 /nfs/dbraw/zinc/90/31/57/979903157.db2.gz QFUBUPXDEWHBAN-YGRLFVJLSA-N 0 1 317.386 0.038 20 50 DCGDMN C=C(CBr)C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C(=O)OC)C1 ZINC001588605870 983695307 /nfs/dbraw/zinc/69/53/07/983695307.db2.gz PYLBXJKJRGEUFM-RKDXNWHRSA-N 0 1 306.156 0.743 20 50 DCGDMN C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)NNC(=O)C(C)(C)C ZINC001594519078 985940629 /nfs/dbraw/zinc/94/06/29/985940629.db2.gz JNEKDDDIAPXLLB-JTQLQIEISA-N 0 1 314.386 0.254 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1ccc2c(C(=O)[O-])c[nH]c2c1 ZINC001598197091 990804652 /nfs/dbraw/zinc/80/46/52/990804652.db2.gz SSSSLIHMWUREJV-UHFFFAOYSA-N 0 1 319.321 0.580 20 50 DCGDMN C[N@@H+]1C[C@H](O)C[C@]1(C)C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001598569291 993178575 /nfs/dbraw/zinc/17/85/75/993178575.db2.gz IYGKUMFJPIYJKK-YMTOWFKASA-N 0 1 311.313 0.422 20 50 DCGDMN C[N@H+]1C[C@H](O)C[C@]1(C)C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001598569291 993178579 /nfs/dbraw/zinc/17/85/79/993178579.db2.gz IYGKUMFJPIYJKK-YMTOWFKASA-N 0 1 311.313 0.422 20 50 DCGDMN CN1CC[N@@H+](C)CC(C(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC001598614280 993849287 /nfs/dbraw/zinc/84/92/87/993849287.db2.gz MLXAEUYBGAANEM-UHFFFAOYSA-N 0 1 306.366 0.321 20 50 DCGDMN O=C(NNC(=O)c1cc(-c2nn[nH]n2)cs1)NC1CCCC1 ZINC000823277669 606556344 /nfs/dbraw/zinc/55/63/44/606556344.db2.gz UNTSIRKIQYGYMI-UHFFFAOYSA-N 0 1 321.366 0.815 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C2(C)COC2)o1 ZINC000824352850 946667876 /nfs/dbraw/zinc/66/78/76/946667876.db2.gz PVERTBPTWGTRRX-UHFFFAOYSA-N 0 1 307.314 0.458 20 50 DCGDMN C[C@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000315832241 963939776 /nfs/dbraw/zinc/93/97/76/963939776.db2.gz DNKFXVMSFYCETH-HNNXBMFYSA-N 0 1 305.334 0.244 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000736402712 978330927 /nfs/dbraw/zinc/33/09/27/978330927.db2.gz XZOQISNIBLEGCH-NWDGAFQWSA-N 0 1 313.398 0.898 20 50 DCGDMN Cc1ccc(C)c(NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c1 ZINC000826284816 607388816 /nfs/dbraw/zinc/38/88/16/607388816.db2.gz HBZJLZMTMZOFFB-UHFFFAOYSA-N 0 1 313.325 0.218 20 50 DCGDMN Cc1cc(N2CCC(NC(=O)NNC(=O)[O-])CC2)nc(C)[nH+]1 ZINC000830077031 603684061 /nfs/dbraw/zinc/68/40/61/603684061.db2.gz BEWCLAHHTYIDHC-UHFFFAOYSA-N 0 1 308.342 0.544 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)[C@H]1CCCCCC[C@@H]1NC(=O)[O-] ZINC000828009618 605560200 /nfs/dbraw/zinc/56/02/00/605560200.db2.gz NITARHQOHCCQET-QWRGUYRKSA-N 0 1 314.386 0.302 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@@H+]1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21 ZINC001602959516 971944291 /nfs/dbraw/zinc/94/42/91/971944291.db2.gz XAFLZGAKVARRLJ-SRVKXCTJSA-N 0 1 311.382 0.508 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000738513294 955244443 /nfs/dbraw/zinc/24/44/43/955244443.db2.gz DUBQMVMGHCAWGQ-CYBMUJFWSA-N 0 1 319.361 0.553 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000738513294 955244451 /nfs/dbraw/zinc/24/44/51/955244451.db2.gz DUBQMVMGHCAWGQ-CYBMUJFWSA-N 0 1 319.361 0.553 20 50 DCGDMN CC(=O)NCC[N@H+](C[C@@H](C)CBr)[C@H](C)C(=O)[O-] ZINC001588513118 958763743 /nfs/dbraw/zinc/76/37/43/958763743.db2.gz HEGUFSYYZHHFHU-DTWKUNHWSA-N 0 1 309.204 0.929 20 50 DCGDMN O=C([O-])CC[N@H+](CC(=O)NNC(=O)C1CC1)Cc1ccccc1 ZINC000739719571 978651975 /nfs/dbraw/zinc/65/19/75/978651975.db2.gz YNUWUDLSJNEQBH-UHFFFAOYSA-N 0 1 319.361 0.521 20 50 DCGDMN O=C([O-])CC[N@@H+](CC(=O)NNC(=O)C1CC1)Cc1ccccc1 ZINC000739719571 978651977 /nfs/dbraw/zinc/65/19/77/978651977.db2.gz YNUWUDLSJNEQBH-UHFFFAOYSA-N 0 1 319.361 0.521 20 50 DCGDMN C[C@H]1CN2CC[N@H+]1C[C@@H]2C(=O)NNc1ccc(C(=O)[O-])cc1F ZINC001594584778 986468535 /nfs/dbraw/zinc/46/85/35/986468535.db2.gz MOYJOBPJBSHSKR-TVQRCGJNSA-N 0 1 322.340 0.355 20 50 DCGDMN CCc1cc(C(=O)[O-])ccc1NC(=O)NNC(=O)C[NH+](C)C ZINC001597460273 987889643 /nfs/dbraw/zinc/88/96/43/987889643.db2.gz VAUHSBMCEKNCAR-UHFFFAOYSA-N 0 1 308.338 0.662 20 50 DCGDMN C[C@@H]1[C@@H](C(=O)[O-])CC[N@H+]1CC(=O)NNC(=O)c1ccc(F)cc1 ZINC001594166149 998625167 /nfs/dbraw/zinc/62/51/67/998625167.db2.gz OZPBBDZQGLPPDP-SKDRFNHKSA-N 0 1 323.324 0.382 20 50 DCGDMN C[C@H](C[NH+]1CCN(c2ccccc2)CC1)NC(=O)NNC(=O)[O-] ZINC000824908106 604156202 /nfs/dbraw/zinc/15/62/02/604156202.db2.gz RDSWYKOWMQZSDP-GFCCVEGCSA-N 0 1 321.381 0.679 20 50 DCGDMN C[C@@H](C[N@@H+](CC(=O)NNC(=O)c1ccccc1)C1CC1)C(=O)[O-] ZINC000833516340 605239798 /nfs/dbraw/zinc/23/97/98/605239798.db2.gz JLRCCIXEEIKFCO-NSHDSACASA-N 0 1 319.361 0.633 20 50 DCGDMN O=C([O-])NCC(=O)NNC(=O)[C@@H]1CC[N@H+](C2CCCCC2)C1 ZINC000834200158 605453816 /nfs/dbraw/zinc/45/38/16/605453816.db2.gz DPPLKLJMQMZREO-SNVBAGLBSA-N 0 1 312.370 0.056 20 50 DCGDMN O=C(NN=c1ncc(F)c[nH]1)c1cc(-c2nn[nH]n2)cs1 ZINC000826450081 608037848 /nfs/dbraw/zinc/03/78/48/608037848.db2.gz WLYNQXCXYLHRKE-UHFFFAOYSA-N 0 1 306.286 0.614 20 50 DCGDMN O=C([O-])c1ccc[nH]c1=NNC(=O)NC[C@@H]1CC[N@H+](C2CC2)C1 ZINC001594751151 953435395 /nfs/dbraw/zinc/43/53/95/953435395.db2.gz LQYVVFBEYKVXQM-JTQLQIEISA-N 0 1 319.365 0.890 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1C[C@H](C(=O)[O-])C[C@H](C)C1 ZINC001603003126 972052900 /nfs/dbraw/zinc/05/29/00/972052900.db2.gz XUHJOBCAKJZQOM-SDDRHHMPSA-N 0 1 313.398 0.611 20 50 DCGDMN C[C@@H](CCNC(=O)NNC(=O)C(=O)[O-])[N@@H+](C)Cc1ccccc1 ZINC001592519847 978365299 /nfs/dbraw/zinc/36/52/99/978365299.db2.gz CTYZXSGOUCKLBP-NSHDSACASA-N 0 1 322.365 0.312 20 50 DCGDMN C[C@H](C(=O)[O-])c1ccc(NC(=O)NNC(=O)C[NH+](C)C)cc1 ZINC001589511703 987142159 /nfs/dbraw/zinc/14/21/59/987142159.db2.gz GFJJZNBISJRBDY-VIFPVBQESA-N 0 1 308.338 0.589 20 50 DCGDMN C[C@H](CC(=O)NNC(=O)C[NH+](C)C)[C@@H]1CCCN(C(=O)[O-])C1 ZINC000824671435 604580521 /nfs/dbraw/zinc/58/05/21/604580521.db2.gz HGIRCRBHUIKVMJ-GHMZBOCLSA-N 0 1 314.386 0.112 20 50 DCGDMN C[C@@H]1C[N@H+](Cc2ccccc2)CC1=NNC(=O)NCC(=O)[O-] ZINC000833630262 605588136 /nfs/dbraw/zinc/58/81/36/605588136.db2.gz QXGLLTARYNHMAG-LLVKDONJSA-N 0 1 304.350 0.878 20 50 DCGDMN C[C@@H]1C[N@@H+](Cc2ccccc2)CC1=NNC(=O)NCC(=O)[O-] ZINC000833630262 605588139 /nfs/dbraw/zinc/58/81/39/605588139.db2.gz QXGLLTARYNHMAG-LLVKDONJSA-N 0 1 304.350 0.878 20 50 DCGDMN C[N@H+](CC(=O)NNC(=O)c1ccccc1)C1(C(=O)[O-])CCCC1 ZINC000324286921 971105735 /nfs/dbraw/zinc/10/57/35/971105735.db2.gz RCVUQQHJJPCTRP-UHFFFAOYSA-N 0 1 319.361 0.777 20 50 DCGDMN C[N@@H+](CC(=O)NNC(=O)c1ccccc1)C1(C(=O)[O-])CCCC1 ZINC000324286921 971105739 /nfs/dbraw/zinc/10/57/39/971105739.db2.gz RCVUQQHJJPCTRP-UHFFFAOYSA-N 0 1 319.361 0.777 20 50 DCGDMN O=C([O-])CC1CC[NH+](CC(=O)NNC(=O)c2ccccc2)CC1 ZINC000391270335 972327228 /nfs/dbraw/zinc/32/72/28/972327228.db2.gz KRAKZIHLINEDKW-UHFFFAOYSA-N 0 1 319.361 0.634 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+](C)CCCC(=O)[O-])c1 ZINC001594387277 958689170 /nfs/dbraw/zinc/68/91/70/958689170.db2.gz BKTQLWQGHKSLFJ-UHFFFAOYSA-N 0 1 307.350 0.553 20 50 DCGDMN C[C@H](C(=O)NNc1ccccc1C(=O)[O-])N1CC[NH+](C)CC1 ZINC001589424428 986692756 /nfs/dbraw/zinc/69/27/56/986692756.db2.gz VXRCBNVQBCHXMS-LLVKDONJSA-N 0 1 306.366 0.464 20 50 DCGDMN CC(C)[N@H+](C)CC(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000824284030 608571173 /nfs/dbraw/zinc/57/11/73/608571173.db2.gz ARUJSLLCQSHSIA-UHFFFAOYSA-N 0 1 324.776 0.698 20 50 DCGDMN CC(C)[N@@H+](C)CC(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000824284030 608571176 /nfs/dbraw/zinc/57/11/76/608571176.db2.gz ARUJSLLCQSHSIA-UHFFFAOYSA-N 0 1 324.776 0.698 20 50 DCGDMN CCC(=O)NNC(=O)[C@H](C)[N@H+](C)Cc1ccc(C(=O)[O-])cc1 ZINC000736846091 978360288 /nfs/dbraw/zinc/36/02/88/978360288.db2.gz BZMFMTRVQHBLAT-JTQLQIEISA-N 0 1 307.350 0.763 20 50 DCGDMN CCC(=O)NNC(=O)[C@H](C)[N@@H+](C)Cc1ccc(C(=O)[O-])cc1 ZINC000736846091 978360298 /nfs/dbraw/zinc/36/02/98/978360298.db2.gz BZMFMTRVQHBLAT-JTQLQIEISA-N 0 1 307.350 0.763 20 50 DCGDMN CC[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(C(=O)[O-])cc2F)C1 ZINC001596442116 984134080 /nfs/dbraw/zinc/13/40/80/984134080.db2.gz DFWGQYGAQBDIGV-GFCCVEGCSA-N 0 1 311.313 0.688 20 50 DCGDMN CC[N@H+]1CCO[C@@H](C(=O)NNc2ccc(C(=O)[O-])cc2F)C1 ZINC001596442116 984134082 /nfs/dbraw/zinc/13/40/82/984134082.db2.gz DFWGQYGAQBDIGV-GFCCVEGCSA-N 0 1 311.313 0.688 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-] ZINC001589693430 987766233 /nfs/dbraw/zinc/76/62/33/987766233.db2.gz NGJPPNLCLLEEDQ-JBLDHEPKSA-N 0 1 311.382 0.365 20 50 DCGDMN C[NH+](C)Cc1ccc(C(=O)NN=Cc2cc(C(=O)[O-])no2)o1 ZINC001598248559 991022004 /nfs/dbraw/zinc/02/20/04/991022004.db2.gz DWGPDTKHEPLEOR-UHFFFAOYSA-N 0 1 306.278 0.791 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@H](C(=O)[O-])C2)c1 ZINC000818939374 955426531 /nfs/dbraw/zinc/42/65/31/955426531.db2.gz WMIAJFGHXWIMPB-LBPRGKRZSA-N 0 1 305.334 0.163 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@H](C(=O)[O-])C2)c1 ZINC000818939374 955426544 /nfs/dbraw/zinc/42/65/44/955426544.db2.gz WMIAJFGHXWIMPB-LBPRGKRZSA-N 0 1 305.334 0.163 20 50 DCGDMN CC(=O)NCC[N@H+](C[C@@H](C)CBr)[C@@H](C)C(=O)[O-] ZINC001588513121 958765192 /nfs/dbraw/zinc/76/51/92/958765192.db2.gz HEGUFSYYZHHFHU-IUCAKERBSA-N 0 1 309.204 0.929 20 50 DCGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C[C@@H]1C(=O)[O-] ZINC000315007749 963843416 /nfs/dbraw/zinc/84/34/16/963843416.db2.gz JCGVPACMECGVJN-PWSUYJOCSA-N 0 1 305.334 0.100 20 50 DCGDMN CC[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1ccc(C)cc1 ZINC000737097185 978379230 /nfs/dbraw/zinc/37/92/30/978379230.db2.gz KDRSWDMRIQPDCL-UHFFFAOYSA-N 0 1 307.350 0.553 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)Cn1cc(C(=O)[O-])c2ccccc21 ZINC000737360354 978399952 /nfs/dbraw/zinc/39/99/52/978399952.db2.gz LSORAFNYPAEKHK-UHFFFAOYSA-N 0 1 318.333 0.049 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+](CC(=O)[O-])C1CCCC1 ZINC000826754676 602331885 /nfs/dbraw/zinc/33/18/85/602331885.db2.gz PSMFGWHWQGCWHR-LLVKDONJSA-N 0 1 313.398 0.898 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](CC(=O)[O-])C1CCCC1 ZINC000826754676 602331888 /nfs/dbraw/zinc/33/18/88/602331888.db2.gz PSMFGWHWQGCWHR-LLVKDONJSA-N 0 1 313.398 0.898 20 50 DCGDMN C[C@@H](C(=O)NNC(=O)C[NH+](C)C)[C@@H](NC(=O)[O-])c1ccccc1 ZINC000823705139 603558553 /nfs/dbraw/zinc/55/85/53/603558553.db2.gz USDPWNHYZFVMCT-ZWNOBZJWSA-N 0 1 322.365 0.340 20 50 DCGDMN C[C@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@H]1C[N@H+](C)CCO1 ZINC000833521735 605746357 /nfs/dbraw/zinc/74/63/57/605746357.db2.gz RPPOVGQDBAMLTD-GXFFZTMASA-N 0 1 322.365 0.730 20 50 DCGDMN C[C@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@H]1C[N@@H+](C)CCO1 ZINC000833521735 605746361 /nfs/dbraw/zinc/74/63/61/605746361.db2.gz RPPOVGQDBAMLTD-GXFFZTMASA-N 0 1 322.365 0.730 20 50 DCGDMN O=C([O-])N1CCC(NC(=O)NN=C2CC[N@H+]3CCC[C@H]23)CC1 ZINC000834045244 606006350 /nfs/dbraw/zinc/00/63/50/606006350.db2.gz NIOIIIHDPBNREM-GFCCVEGCSA-N 0 1 309.370 0.652 20 50 DCGDMN C=C(CBr)C[N@H+]1C[C@H](C(=O)[O-])[C@H](C(=O)OC)C1 ZINC001588605868 983695057 /nfs/dbraw/zinc/69/50/57/983695057.db2.gz PYLBXJKJRGEUFM-DTWKUNHWSA-N 0 1 306.156 0.743 20 50 DCGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2cccs2)C[C@H]1C(=O)[O-] ZINC000235341299 960414870 /nfs/dbraw/zinc/41/48/70/960414870.db2.gz KEKJFPLZHFPCPX-RKDXNWHRSA-N 0 1 311.363 0.162 20 50 DCGDMN CC[N@@H+]1CCO[C@H](C(=O)NNc2ccc(C(=O)[O-])cc2F)C1 ZINC001596442117 984133897 /nfs/dbraw/zinc/13/38/97/984133897.db2.gz DFWGQYGAQBDIGV-LBPRGKRZSA-N 0 1 311.313 0.688 20 50 DCGDMN CC[N@H+]1CCO[C@H](C(=O)NNc2ccc(C(=O)[O-])cc2F)C1 ZINC001596442117 984133901 /nfs/dbraw/zinc/13/39/01/984133901.db2.gz DFWGQYGAQBDIGV-LBPRGKRZSA-N 0 1 311.313 0.688 20 50 DCGDMN C[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(C(=O)[O-])c(Cl)c2)C1 ZINC001598623735 994050920 /nfs/dbraw/zinc/05/09/20/994050920.db2.gz OZHZMJXZXBDIJC-LLVKDONJSA-N 0 1 313.741 0.812 20 50 DCGDMN C[N@H+]1CCO[C@@H](C(=O)NNc2ccc(C(=O)[O-])c(Cl)c2)C1 ZINC001598623735 994050927 /nfs/dbraw/zinc/05/09/27/994050927.db2.gz OZHZMJXZXBDIJC-LLVKDONJSA-N 0 1 313.741 0.812 20 50 DCGDMN COCC[N@H+]1CC[C@@H](NC(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC000833724132 605744501 /nfs/dbraw/zinc/74/45/01/605744501.db2.gz HIMNOUJOZNTUOS-CYBMUJFWSA-N 0 1 322.365 0.732 20 50 DCGDMN O=C(NNC(=O)c1ccncc1)c1cc(-c2nn[nH]n2)cs1 ZINC000823277139 946397670 /nfs/dbraw/zinc/39/76/70/946397670.db2.gz FUCXFQJRYCPRMO-UHFFFAOYSA-N 0 1 315.318 0.398 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@@H+](C)CCCC(=O)[O-])cc1 ZINC001574357714 961011269 /nfs/dbraw/zinc/01/12/69/961011269.db2.gz WGIGSYFJRFQHPB-UHFFFAOYSA-N 0 1 307.350 0.553 20 50 DCGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C[C@@H]1C(=O)[O-] ZINC000828441648 601532858 /nfs/dbraw/zinc/53/28/58/601532858.db2.gz RMRITOYKGFHAJW-CABZTGNLSA-N 0 1 323.324 0.239 20 50 DCGDMN O=C([O-])NCC(=O)NN=C1CC[NH+](Cc2ccccn2)CC1 ZINC000834199720 605388986 /nfs/dbraw/zinc/38/89/86/605388986.db2.gz KHFMUKHNEUSSCB-UHFFFAOYSA-N 0 1 305.338 0.417 20 50 DCGDMN C[C@H]1C[C@@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000833827390 605903649 /nfs/dbraw/zinc/90/36/49/605903649.db2.gz BDHTUZACHKCBNP-UWVGGRQHSA-N 0 1 314.386 0.158 20 50 DCGDMN C[C@H]1C[C@@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000833827390 605903652 /nfs/dbraw/zinc/90/36/52/605903652.db2.gz BDHTUZACHKCBNP-UWVGGRQHSA-N 0 1 314.386 0.158 20 50 DCGDMN O=C(NNC(=O)c1cccnc1)c1cc(-c2nn[nH]n2)cs1 ZINC000823277252 946397181 /nfs/dbraw/zinc/39/71/81/946397181.db2.gz IAUJKLANBBQOIM-UHFFFAOYSA-N 0 1 315.318 0.398 20 50 DCGDMN O=C([O-])c1ccc[nH]c1=NNC(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC001594781485 953633168 /nfs/dbraw/zinc/63/31/68/953633168.db2.gz AYRLMRFJGKDHSP-LLVKDONJSA-N 0 1 319.365 0.890 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000818874970 955425614 /nfs/dbraw/zinc/42/56/14/955425614.db2.gz PXEWXFIALKEFSM-GFCCVEGCSA-N 0 1 305.334 0.163 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000818874970 955425616 /nfs/dbraw/zinc/42/56/16/955425616.db2.gz PXEWXFIALKEFSM-GFCCVEGCSA-N 0 1 305.334 0.163 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@H](C)[C@@H](C(=O)[O-])C1 ZINC001588844296 961852760 /nfs/dbraw/zinc/85/27/60/961852760.db2.gz YRXBDFOGUKLYBE-SRVKXCTJSA-N 0 1 313.398 0.611 20 50 DCGDMN CC(C)(C(=O)[O-])[NH+]1CCN(S(=O)(=O)CCCCl)CC1 ZINC001589631672 987539852 /nfs/dbraw/zinc/53/98/52/987539852.db2.gz VBMYGYKGGHSVSA-UHFFFAOYSA-N 0 1 312.819 0.426 20 50 DCGDMN C[N@@H+](CC(=O)NNc1cccc(C(=O)[O-])c1)[C@@H]1CCC[C@H]1O ZINC001598396546 991657853 /nfs/dbraw/zinc/65/78/53/991657853.db2.gz LIVKGPWEDCGSCE-CHWSQXEVSA-N 0 1 307.350 0.673 20 50 DCGDMN Cc1cc(C(=O)[O-])cc(C(=O)NNC(=O)N2CC[NH+](C)CC2)c1 ZINC001600108825 970763016 /nfs/dbraw/zinc/76/30/16/970763016.db2.gz UHJOCRQMTAQAAI-UHFFFAOYSA-N 0 1 320.349 0.295 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2C[C@H](C)[C@@H](C(=O)[O-])C2)cc1 ZINC000832912116 601523095 /nfs/dbraw/zinc/52/30/95/601523095.db2.gz VEAIKMTZFGRBAD-AAEUAGOBSA-N 0 1 319.361 0.409 20 50 DCGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@H+](C)C[C@H](C)C(=O)[O-] ZINC000832977803 604479236 /nfs/dbraw/zinc/47/92/36/604479236.db2.gz UCOJIGDPPLPKQP-LBPRGKRZSA-N 0 1 321.377 0.337 20 50 DCGDMN CCCCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)s1 ZINC000821071411 945628492 /nfs/dbraw/zinc/62/84/92/945628492.db2.gz DCHWRLNRIJNGPF-UHFFFAOYSA-N 0 1 309.355 0.672 20 50 DCGDMN CC[NH+](CC)CCC(=O)NN=Cc1ccc(-c2nnn[n-]2)o1 ZINC000821189780 945650809 /nfs/dbraw/zinc/65/08/09/945650809.db2.gz SWTMRUASIKXENB-UHFFFAOYSA-N 0 1 305.342 0.642 20 50 DCGDMN CC[NH+](CC)CCC(=O)NN=Cc1ccc(-c2nn[n-]n2)o1 ZINC000821189780 945650817 /nfs/dbraw/zinc/65/08/17/945650817.db2.gz SWTMRUASIKXENB-UHFFFAOYSA-N 0 1 305.342 0.642 20 50 DCGDMN Cc1cc(CC(=O)NN=Cc2cc(-c3nn[nH]n3)cs2)[nH]n1 ZINC000822199691 945985409 /nfs/dbraw/zinc/98/54/09/945985409.db2.gz DPGVPEOZYLRQDO-UHFFFAOYSA-N 0 1 316.350 0.653 20 50 DCGDMN C[C@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)c2cccs2)C1 ZINC000062935650 948966924 /nfs/dbraw/zinc/96/69/24/948966924.db2.gz OZWPILANIODKRI-ZDUSSCGKSA-N 0 1 311.363 0.306 20 50 DCGDMN C[N@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1cccc(Cl)c1 ZINC000818462964 955400469 /nfs/dbraw/zinc/40/04/69/955400469.db2.gz FJHLLZOBNVJVRE-UHFFFAOYSA-N 0 1 313.741 0.508 20 50 DCGDMN C[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1cccc(Cl)c1 ZINC000818462964 955400483 /nfs/dbraw/zinc/40/04/83/955400483.db2.gz FJHLLZOBNVJVRE-UHFFFAOYSA-N 0 1 313.741 0.508 20 50 DCGDMN C[NH+]1CCN(C(=O)NN=Cc2ccc(OCC(=O)[O-])cc2)CC1 ZINC000790180528 978798761 /nfs/dbraw/zinc/79/87/61/978798761.db2.gz BAUKVEPFZGLVQZ-UHFFFAOYSA-N 0 1 320.349 0.441 20 50 DCGDMN CC[C@](COC)([NH2+][C@H](C)C(=O)NNC(=O)CC(C)C)C(=O)[O-] ZINC001595194639 979903102 /nfs/dbraw/zinc/90/31/02/979903102.db2.gz QFUBUPXDEWHBAN-QMTHXVAHSA-N 0 1 317.386 0.038 20 50 DCGDMN Cc1cc(F)ccc1NNC(=O)Cn1cnc(-c2nn[nH]n2)n1 ZINC000826269080 607393370 /nfs/dbraw/zinc/39/33/70/607393370.db2.gz ZOIHZEILPCCCPB-UHFFFAOYSA-N 0 1 317.288 0.049 20 50 DCGDMN CC(C)C[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C ZINC000826875583 600991628 /nfs/dbraw/zinc/99/16/28/600991628.db2.gz DNWGPIARBXTGOU-UHFFFAOYSA-N 0 1 301.387 0.613 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@H](CNC(=O)[O-])C1 ZINC000823754402 603550628 /nfs/dbraw/zinc/55/06/28/603550628.db2.gz KALFAMOXXLBSBX-SNVBAGLBSA-N 0 1 314.386 0.160 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCC[C@H](CNC(=O)[O-])C1 ZINC000823754402 603550631 /nfs/dbraw/zinc/55/06/31/603550631.db2.gz KALFAMOXXLBSBX-SNVBAGLBSA-N 0 1 314.386 0.160 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+](C)C1(C(=O)[O-])CCCC1 ZINC000826754750 604454452 /nfs/dbraw/zinc/45/44/52/604454452.db2.gz RKVUXRVJNPPLRI-NSHDSACASA-N 0 1 313.398 0.898 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](C)C1(C(=O)[O-])CCCC1 ZINC000826754750 604454455 /nfs/dbraw/zinc/45/44/55/604454455.db2.gz RKVUXRVJNPPLRI-NSHDSACASA-N 0 1 313.398 0.898 20 50 DCGDMN C#CCOCCC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000823856376 607889028 /nfs/dbraw/zinc/88/90/28/607889028.db2.gz QBOYJTOOWLURGI-UHFFFAOYSA-N 0 1 319.325 0.461 20 50 DCGDMN O=C(NNC(=O)c1cc(-c2nn[nH]n2)cs1)c1ccc[nH]1 ZINC000823276966 946391673 /nfs/dbraw/zinc/39/16/73/946391673.db2.gz AFQJZKNHEPMALQ-UHFFFAOYSA-N 0 1 303.307 0.331 20 50 DCGDMN C[C@H]1C[C@@H](C(=O)[O-])C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000398716526 951602579 /nfs/dbraw/zinc/60/25/79/951602579.db2.gz FUDPWWMUUOOMGK-WCQYABFASA-N 0 1 319.361 0.490 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@@H](C(=O)[O-])C[C@H]1C ZINC001591111040 991765122 /nfs/dbraw/zinc/76/51/22/991765122.db2.gz DLQRCJYXJJKOIR-GRYCIOLGSA-N 0 1 313.398 0.754 20 50 DCGDMN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1[nH]nc2c1CCC2 ZINC000826449431 607714946 /nfs/dbraw/zinc/71/49/46/607714946.db2.gz SAUJTMLUCSIGMR-UHFFFAOYSA-N 0 1 310.321 0.835 20 50 DCGDMN CN1CCO[C@@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@H]21 ZINC001164668096 719471748 /nfs/dbraw/zinc/47/17/48/719471748.db2.gz NWPPIQZFNYPQAY-VXGBXAGGSA-N 0 1 310.785 0.778 20 50 DCGDMN Cc1cc(CC(=O)NN=Cc2ccc(-c3nn[nH]n3)o2)[nH]n1 ZINC000822199998 945985472 /nfs/dbraw/zinc/98/54/72/945985472.db2.gz QGZPCVAQQZXSAC-UHFFFAOYSA-N 0 1 300.282 0.184 20 50 DCGDMN C[N@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1ccccc1Cl ZINC000818463102 955400130 /nfs/dbraw/zinc/40/01/30/955400130.db2.gz YEEMBENYDFBRTI-UHFFFAOYSA-N 0 1 313.741 0.508 20 50 DCGDMN C[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1ccccc1Cl ZINC000818463102 955400142 /nfs/dbraw/zinc/40/01/42/955400142.db2.gz YEEMBENYDFBRTI-UHFFFAOYSA-N 0 1 313.741 0.508 20 50 DCGDMN C[C@H](CBr)C[N@@H+](CCN1CCOCC1)CC(=O)[O-] ZINC001592210149 977252359 /nfs/dbraw/zinc/25/23/59/977252359.db2.gz AOVVKTOGQZZWGW-LLVKDONJSA-N 0 1 323.231 0.736 20 50 DCGDMN C[C@@H](C(=O)NNc1ccc(CC(=O)[O-])cc1)N1CC[NH+](C)CC1 ZINC001589422068 986661422 /nfs/dbraw/zinc/66/14/22/986661422.db2.gz AMRISVWLLSSLLW-LBPRGKRZSA-N 0 1 320.393 0.393 20 50 DCGDMN C[C@H]1[C@@H](NC(=O)NNC(=O)C(=O)[O-])CC[N@H+]1Cc1ccccc1 ZINC001594191288 998747309 /nfs/dbraw/zinc/74/73/09/998747309.db2.gz VPFNGMNWGAPTQX-JQWIXIFHSA-N 0 1 320.349 0.064 20 50 DCGDMN C[C@@H]1C[C@@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000833827392 605903888 /nfs/dbraw/zinc/90/38/88/605903888.db2.gz BDHTUZACHKCBNP-ZJUUUORDSA-N 0 1 314.386 0.158 20 50 DCGDMN C[C@@H]1C[C@@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000833827392 605903892 /nfs/dbraw/zinc/90/38/92/605903892.db2.gz BDHTUZACHKCBNP-ZJUUUORDSA-N 0 1 314.386 0.158 20 50 DCGDMN O=C(NN=c1ncc(F)c[nH]1)Nc1cccc(-c2nn[nH]n2)c1 ZINC000826450025 608023009 /nfs/dbraw/zinc/02/30/09/608023009.db2.gz UDURGBDUPGTFQK-UHFFFAOYSA-N 0 1 315.272 0.944 20 50 DCGDMN Cc1cc(-c2nn[nH]n2)ccc1C(=O)NN=c1ncc(F)c[nH]1 ZINC000826249684 608038186 /nfs/dbraw/zinc/03/81/86/608038186.db2.gz ONCSMCGVIKUXFO-UHFFFAOYSA-N 0 1 314.284 0.861 20 50 DCGDMN COc1cccc(NNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)n1 ZINC000826217025 609174247 /nfs/dbraw/zinc/17/42/47/609174247.db2.gz WSILFBKNERYQSF-UHFFFAOYSA-N 0 1 300.282 0.355 20 50 DCGDMN CN1CCO[C@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@@H]21 ZINC001164668095 719471241 /nfs/dbraw/zinc/47/12/41/719471241.db2.gz NWPPIQZFNYPQAY-RYUDHWBXSA-N 0 1 310.785 0.778 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CCCOC2)o1 ZINC000735939140 944719242 /nfs/dbraw/zinc/71/92/42/944719242.db2.gz KDRQVRZMFWSCRY-QMMMGPOBSA-N 0 1 321.341 0.848 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@H](CC(=O)[O-])C1 ZINC000817858614 955369665 /nfs/dbraw/zinc/36/96/65/955369665.db2.gz LJIVLPWQHCOQQF-VXGBXAGGSA-N 0 1 313.398 0.755 20 50 DCGDMN C[C@@H](CC(=O)[O-])[NH+]1CCN(S(=O)(=O)CCCCl)CC1 ZINC001592418458 978023362 /nfs/dbraw/zinc/02/33/62/978023362.db2.gz OCBIQHRABQWKOB-JTQLQIEISA-N 0 1 312.819 0.426 20 50 DCGDMN C[C@H](CCNC(=O)NNC(=O)C(=O)[O-])[N@@H+](C)Cc1ccccc1 ZINC001592519846 978365389 /nfs/dbraw/zinc/36/53/89/978365389.db2.gz CTYZXSGOUCKLBP-LLVKDONJSA-N 0 1 322.365 0.312 20 50 DCGDMN CC[N@@H+]1CCO[C@@H](C(=O)NNc2cccc(F)c2C(=O)[O-])C1 ZINC001596442807 984140272 /nfs/dbraw/zinc/14/02/72/984140272.db2.gz SCRHKWVPEHPUCO-LLVKDONJSA-N 0 1 311.313 0.688 20 50 DCGDMN CC[N@H+]1CCO[C@@H](C(=O)NNc2cccc(F)c2C(=O)[O-])C1 ZINC001596442807 984140273 /nfs/dbraw/zinc/14/02/73/984140273.db2.gz SCRHKWVPEHPUCO-LLVKDONJSA-N 0 1 311.313 0.688 20 50 DCGDMN C[C@H](C(=O)NNc1ccc(CC(=O)[O-])cc1)N1CC[NH+](C)CC1 ZINC001589422067 986661122 /nfs/dbraw/zinc/66/11/22/986661122.db2.gz AMRISVWLLSSLLW-GFCCVEGCSA-N 0 1 320.393 0.393 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1cc(C(=O)[O-])cnc1Cl ZINC001598196231 990800409 /nfs/dbraw/zinc/80/04/09/990800409.db2.gz AYIAJJBHIXYAQK-UHFFFAOYSA-N 0 1 315.717 0.148 20 50 DCGDMN C[N@@H+](CCNC(=O)/C(C#N)=C\c1ccc(F)cc1)CC(=O)[O-] ZINC001598489355 992262035 /nfs/dbraw/zinc/26/20/35/992262035.db2.gz OGFXMAGACUWDLV-WQLSENKSSA-N 0 1 305.309 0.865 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@@H](C)[C@H](C(=O)[O-])C1 ZINC001588844293 961853806 /nfs/dbraw/zinc/85/38/06/961853806.db2.gz YRXBDFOGUKLYBE-GRYCIOLGSA-N 0 1 313.398 0.611 20 50 DCGDMN C[C@@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000828024565 601950923 /nfs/dbraw/zinc/95/09/23/601950923.db2.gz RYNANIFNJYOULC-OAHLLOKOSA-N 0 1 323.324 0.383 20 50 DCGDMN Cc1cc(CC(=O)NN=Cc2ccccc2-c2nn[nH]n2)[nH]n1 ZINC000826266247 607886149 /nfs/dbraw/zinc/88/61/49/607886149.db2.gz IKKCNIFEXYIYCV-UHFFFAOYSA-N 0 1 310.321 0.591 20 50 DCGDMN Cc1cc(CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)n[nH]1 ZINC000737265043 945025650 /nfs/dbraw/zinc/02/56/50/945025650.db2.gz RGSJUGVNMNSHLH-UHFFFAOYSA-N 0 1 313.325 0.725 20 50 DCGDMN C[NH+](C)CC(=O)NN=Cc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC001322627997 961008508 /nfs/dbraw/zinc/00/85/08/961008508.db2.gz PHFXWSRUYXSMRW-UHFFFAOYSA-N 0 1 324.293 0.070 20 50 DCGDMN O=C([O-])[C@@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000739279409 978626688 /nfs/dbraw/zinc/62/66/88/978626688.db2.gz YEGURTPJDFWUSK-LLVKDONJSA-N 0 1 323.324 0.383 20 50 DCGDMN O=C([O-])[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000739279409 978626692 /nfs/dbraw/zinc/62/66/92/978626692.db2.gz YEGURTPJDFWUSK-LLVKDONJSA-N 0 1 323.324 0.383 20 50 DCGDMN C[C@@H](CC=NNC(=O)[C@@H](C)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-] ZINC001594508309 985747117 /nfs/dbraw/zinc/74/71/17/985747117.db2.gz GOGVWZSXBHFLRD-ZDEQEGDKSA-N 0 1 313.398 0.945 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+](C)C[C@@H](C)C(=O)[O-])c1 ZINC000832962867 601009560 /nfs/dbraw/zinc/00/95/60/601009560.db2.gz CSHYKLRZVOZVHL-LLVKDONJSA-N 0 1 307.350 0.409 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2C[C@@H](C)[C@H](C(=O)[O-])C2)c1 ZINC000832963567 601511102 /nfs/dbraw/zinc/51/11/02/601511102.db2.gz YNPOXJJUNKBBKM-DGCLKSJQSA-N 0 1 319.361 0.409 20 50 DCGDMN C[C@@H](C[NH+]1CCN(c2ccccc2)CC1)NC(=O)NNC(=O)[O-] ZINC000824908107 604155896 /nfs/dbraw/zinc/15/58/96/604155896.db2.gz RDSWYKOWMQZSDP-LBPRGKRZSA-N 0 1 321.381 0.679 20 50 DCGDMN CC(C)C[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1ccccc1 ZINC000833486990 605239856 /nfs/dbraw/zinc/23/98/56/605239856.db2.gz YKBSNVFERQFCJL-UHFFFAOYSA-N 0 1 321.377 0.880 20 50 DCGDMN O=C(NNC(=O)c1cc(-c2nn[nH]n2)cs1)c1ccoc1 ZINC000823276989 946390956 /nfs/dbraw/zinc/39/09/56/946390956.db2.gz AVPOMTMJVJQXDE-UHFFFAOYSA-N 0 1 304.291 0.596 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)CCCCCO)o1 ZINC001574424070 948839566 /nfs/dbraw/zinc/83/95/66/948839566.db2.gz DIMYNXYKGWXHGF-UHFFFAOYSA-N 0 1 323.357 0.974 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@@H](C)C[C@H](C(=O)[O-])C1 ZINC001603003127 972052953 /nfs/dbraw/zinc/05/29/53/972052953.db2.gz XUHJOBCAKJZQOM-SRVKXCTJSA-N 0 1 313.398 0.611 20 50 DCGDMN O=C([O-])[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000739279410 955253201 /nfs/dbraw/zinc/25/32/01/955253201.db2.gz YEGURTPJDFWUSK-NSHDSACASA-N 0 1 323.324 0.383 20 50 DCGDMN O=C([O-])[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000739279410 955253208 /nfs/dbraw/zinc/25/32/08/955253208.db2.gz YEGURTPJDFWUSK-NSHDSACASA-N 0 1 323.324 0.383 20 50 DCGDMN O=C(NN=C1CCN2CCC[C@H]12)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444876 608229353 /nfs/dbraw/zinc/22/93/53/608229353.db2.gz YCNLDNNGIBKEAL-CYBMUJFWSA-N 0 1 311.349 0.821 20 50 DCGDMN COc1cccc(NNC(=O)c2ccc(-c3nn[nH]n3)nc2)n1 ZINC000826217508 609174158 /nfs/dbraw/zinc/17/41/58/609174158.db2.gz PPVPYCBHDZBNGD-UHFFFAOYSA-N 0 1 312.293 0.422 20 50 DCGDMN N#Cc1ccc(=NNC(=O)NC2CC[NH+](CC(=O)[O-])CC2)[nH]c1 ZINC001594623646 956299049 /nfs/dbraw/zinc/29/90/49/956299049.db2.gz GGILUTBMOKYNBA-UHFFFAOYSA-N 0 1 318.337 0.128 20 50 DCGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C[C@H]1C(=O)[O-] ZINC000315007753 963843010 /nfs/dbraw/zinc/84/30/10/963843010.db2.gz JCGVPACMECGVJN-ZYHUDNBSSA-N 0 1 305.334 0.100 20 50 DCGDMN CC[C@H](C)[N@H+](CC(=O)[O-])[C@H](C)C(=O)NNC(=O)CC(C)C ZINC001594978091 982758193 /nfs/dbraw/zinc/75/81/93/982758193.db2.gz HFBGNWCKEDVYID-WDEREUQCSA-N 0 1 301.387 0.754 20 50 DCGDMN CC[C@H](C)[N@@H+](CC(=O)[O-])[C@H](C)C(=O)NNC(=O)CC(C)C ZINC001594978091 982758196 /nfs/dbraw/zinc/75/81/96/982758196.db2.gz HFBGNWCKEDVYID-WDEREUQCSA-N 0 1 301.387 0.754 20 50 DCGDMN CCc1oc(C=NNC(=O)N2CC[NH+](C)CC2)cc1C(=O)[O-] ZINC001597793240 989343176 /nfs/dbraw/zinc/34/31/76/989343176.db2.gz XHZNSWPAPSHERU-UHFFFAOYSA-N 0 1 308.338 0.831 20 50 DCGDMN C[NH+](C)Cc1cc(C(=O)NN=c2ccc(C(=O)[O-])c[nH]2)no1 ZINC001598247679 991020655 /nfs/dbraw/zinc/02/06/55/991020655.db2.gz YTGQKJORDRLWHQ-UHFFFAOYSA-N 0 1 305.294 0.586 20 50 DCGDMN COCc1cc(NC(=O)NNC(=O)C[NH+](C)C)cc(C(=O)[O-])c1 ZINC001599286078 996979496 /nfs/dbraw/zinc/97/94/96/996979496.db2.gz NCTRLKAHUKQZHO-UHFFFAOYSA-N 0 1 324.337 0.246 20 50 DCGDMN CN(C)C1(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)CCC1 ZINC000825851952 607354003 /nfs/dbraw/zinc/35/40/03/607354003.db2.gz ZAPTYIPETUNPRD-UHFFFAOYSA-N 0 1 301.354 0.794 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[NH+]1CCC2(C[C@@H]2C(=O)[O-])CC1 ZINC000826135017 601009146 /nfs/dbraw/zinc/00/91/46/601009146.db2.gz PMBSKJXACTWAQX-SNVBAGLBSA-N 0 1 311.382 0.367 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)[C@H]1CCCCCC[C@H]1NC(=O)[O-] ZINC000828009621 605560145 /nfs/dbraw/zinc/56/01/45/605560145.db2.gz NITARHQOHCCQET-WDEREUQCSA-N 0 1 314.386 0.302 20 50 DCGDMN O=C(NNC(=O)c1ccncc1)c1ccc(-c2nn[nH]n2)s1 ZINC000823277565 606517470 /nfs/dbraw/zinc/51/74/70/606517470.db2.gz QIZWNDDUMXKZCK-UHFFFAOYSA-N 0 1 315.318 0.398 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2C[C@H](C)[C@H](C(=O)[O-])C2)c1 ZINC000832963568 601511365 /nfs/dbraw/zinc/51/13/65/601511365.db2.gz YNPOXJJUNKBBKM-WCQYABFASA-N 0 1 319.361 0.409 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CC[C@@](C)(C(=O)[O-])C2)cc1 ZINC000832911376 601938882 /nfs/dbraw/zinc/93/88/82/601938882.db2.gz DCDLCCYWNLPIJV-MRXNPFEDSA-N 0 1 319.361 0.553 20 50 DCGDMN C[C@H]1C[N@H+](Cc2ccccc2)CC1=NNC(=O)NCC(=O)[O-] ZINC000833630263 605588265 /nfs/dbraw/zinc/58/82/65/605588265.db2.gz QXGLLTARYNHMAG-NSHDSACASA-N 0 1 304.350 0.878 20 50 DCGDMN C[C@H]1C[N@@H+](Cc2ccccc2)CC1=NNC(=O)NCC(=O)[O-] ZINC000833630263 605588266 /nfs/dbraw/zinc/58/82/66/605588266.db2.gz QXGLLTARYNHMAG-NSHDSACASA-N 0 1 304.350 0.878 20 50 DCGDMN C[N@H+]1CCC[C@@H]1C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000826034680 608627388 /nfs/dbraw/zinc/62/73/88/608627388.db2.gz VTGNYFXCABPFAL-MRVPVSSYSA-N 0 1 322.760 0.452 20 50 DCGDMN CN1CCO[C@H]2CN(c3ncccc3NC(=O)CCl)C[C@H]21 ZINC001164668238 719430730 /nfs/dbraw/zinc/43/07/30/719430730.db2.gz IXFAABCDFSAQJN-NEPJUHHUSA-N 0 1 310.785 0.778 20 50 DCGDMN CN1CCO[C@@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@@H]21 ZINC001164668093 719470576 /nfs/dbraw/zinc/47/05/76/719470576.db2.gz NWPPIQZFNYPQAY-NWDGAFQWSA-N 0 1 310.785 0.778 20 50 DCGDMN C[C@@H](CBr)C[N@@H+](CCN1CCOCC1)CC(=O)[O-] ZINC001592210150 977252163 /nfs/dbraw/zinc/25/21/63/977252163.db2.gz AOVVKTOGQZZWGW-NSHDSACASA-N 0 1 323.231 0.736 20 50 DCGDMN O=C(C[N@@H+]1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-])NNC(=O)C1CC1 ZINC000739275089 955252853 /nfs/dbraw/zinc/25/28/53/955252853.db2.gz VULYNNYZXLUPGW-UTUOFQBUSA-N 0 1 309.366 0.262 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@@H](CCC(=O)[O-])C1 ZINC001588631011 959608641 /nfs/dbraw/zinc/60/86/41/959608641.db2.gz XUXYMXXMDNVRQP-NSHDSACASA-N 0 1 313.398 0.757 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCC[C@@H](CCC(=O)[O-])C1 ZINC001588631011 959608650 /nfs/dbraw/zinc/60/86/50/959608650.db2.gz XUXYMXXMDNVRQP-NSHDSACASA-N 0 1 313.398 0.757 20 50 DCGDMN CC(C)[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1ccccc1 ZINC000315578927 963917087 /nfs/dbraw/zinc/91/70/87/963917087.db2.gz MJHKTMXYUQVKIM-UHFFFAOYSA-N 0 1 307.350 0.633 20 50 DCGDMN CC[N@@H+]1CCO[C@@H](C(=O)NNc2cccc(C(=O)[O-])c2C)C1 ZINC001596442679 984139333 /nfs/dbraw/zinc/13/93/33/984139333.db2.gz OEENLUCJXGKOAO-CYBMUJFWSA-N 0 1 307.350 0.857 20 50 DCGDMN CC[N@H+]1CCO[C@@H](C(=O)NNc2cccc(C(=O)[O-])c2C)C1 ZINC001596442679 984139338 /nfs/dbraw/zinc/13/93/38/984139338.db2.gz OEENLUCJXGKOAO-CYBMUJFWSA-N 0 1 307.350 0.857 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])[C@H]2CCC[C@@H]21 ZINC001590940289 990981792 /nfs/dbraw/zinc/98/17/92/990981792.db2.gz WJPXOMIPYPTEEQ-WOPDTQHZSA-N 0 1 311.382 0.365 20 50 DCGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C[C@@H]1C(=O)[O-] ZINC000828441652 601532955 /nfs/dbraw/zinc/53/29/55/601532955.db2.gz RMRITOYKGFHAJW-SKDRFNHKSA-N 0 1 323.324 0.239 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)[C@@H]1CCCCCC[C@H]1NC(=O)[O-] ZINC000828009612 605560179 /nfs/dbraw/zinc/56/01/79/605560179.db2.gz NITARHQOHCCQET-GHMZBOCLSA-N 0 1 314.386 0.302 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CCCO2)o1 ZINC000824359324 607889148 /nfs/dbraw/zinc/88/91/48/607889148.db2.gz VNRAVVZCHVXYLG-SSDOTTSWSA-N 0 1 307.314 0.600 20 50 DCGDMN Cn1cccc1C(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000822690477 946158942 /nfs/dbraw/zinc/15/89/42/946158942.db2.gz ZKDUWCUZOXGTIJ-UHFFFAOYSA-N 0 1 317.334 0.342 20 50 DCGDMN C[C@H](C(=O)NN=c1ccc(-c2nn[nH]n2)c[nH]1)c1cnccn1 ZINC001573730098 948577334 /nfs/dbraw/zinc/57/73/34/948577334.db2.gz MUYOOAGSOLQYLI-QMMMGPOBSA-N 0 1 311.309 0.299 20 50 DCGDMN COC[C@]1(C(=O)[O-])CC[N@@H+](CCI)C1 ZINC001593967207 956564621 /nfs/dbraw/zinc/56/46/21/956564621.db2.gz QZIHYVZCKKRJBB-VIFPVBQESA-N 0 1 313.135 0.845 20 50 DCGDMN O=C([O-])C[C@@H]1CCC[N@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000042162792 957402689 /nfs/dbraw/zinc/40/26/89/957402689.db2.gz DFTBAWWXYKJIIH-VIFPVBQESA-N 0 1 311.363 0.448 20 50 DCGDMN C[C@@H](C(=O)NNc1cccc(F)c1C(=O)[O-])N1CC[NH+](C)CC1 ZINC001589422374 986664938 /nfs/dbraw/zinc/66/49/38/986664938.db2.gz FRQSJKOBVMEZRP-JTQLQIEISA-N 0 1 324.356 0.603 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])[C@H]2CCC[C@H]21 ZINC001590940280 990981730 /nfs/dbraw/zinc/98/17/30/990981730.db2.gz WJPXOMIPYPTEEQ-GRYCIOLGSA-N 0 1 311.382 0.365 20 50 DCGDMN C[C@@H]1C[C@H](NC(=O)NNC(=O)C(=O)[O-])C[N@H+]1Cc1ccccc1 ZINC001594255310 998983525 /nfs/dbraw/zinc/98/35/25/998983525.db2.gz MNGRAIBEEKFNKX-PWSUYJOCSA-N 0 1 320.349 0.064 20 50 DCGDMN O=C(NN=c1ncc(F)c[nH]1)Nc1ccc(-c2nn[nH]n2)cc1 ZINC000826449887 608023144 /nfs/dbraw/zinc/02/31/44/608023144.db2.gz NPMMGXNEINISMO-UHFFFAOYSA-N 0 1 315.272 0.944 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@H]2CCOC2)o1 ZINC000735939353 944721712 /nfs/dbraw/zinc/72/17/12/944721712.db2.gz NMSBTPFWLNZUHC-MRVPVSSYSA-N 0 1 321.341 0.848 20 50 DCGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)CC[C@@H]1C(=O)[O-] ZINC000323669558 951049876 /nfs/dbraw/zinc/04/98/76/951049876.db2.gz NRERNWQHRRPTJZ-YPMHNXCESA-N 0 1 319.361 0.490 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@@H](C(=O)[O-])CC[C@@H]1C ZINC001588843336 961843706 /nfs/dbraw/zinc/84/37/06/961843706.db2.gz MEJDHFYPGTVYRC-SRVKXCTJSA-N 0 1 313.398 0.754 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@@H]2C[C@@]21C(=O)[O-] ZINC001591111644 991772087 /nfs/dbraw/zinc/77/20/87/991772087.db2.gz SHNUVEWCEUMRDQ-HFAKWTLXSA-N 0 1 311.382 0.508 20 50 DCGDMN Cc1cc(C)cc(NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c1 ZINC000826264396 607382006 /nfs/dbraw/zinc/38/20/06/607382006.db2.gz MWUIVMRAWGHVCX-UHFFFAOYSA-N 0 1 313.325 0.218 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[NH+]1CCC2(C[C@H]2C(=O)[O-])CC1 ZINC000826135016 601009261 /nfs/dbraw/zinc/00/92/61/601009261.db2.gz PMBSKJXACTWAQX-JTQLQIEISA-N 0 1 311.382 0.367 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2C[C@H](C)[C@@H](C(=O)[O-])C2)c1 ZINC000832963566 601511422 /nfs/dbraw/zinc/51/14/22/601511422.db2.gz YNPOXJJUNKBBKM-AAEUAGOBSA-N 0 1 319.361 0.409 20 50 DCGDMN CCN(CC(=O)NNc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC000825395062 607570382 /nfs/dbraw/zinc/57/03/82/607570382.db2.gz KCWWNMKTGILHJL-UHFFFAOYSA-N 0 1 301.354 0.794 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cnco2)o1 ZINC000824358285 607980053 /nfs/dbraw/zinc/98/00/53/607980053.db2.gz FUYPYXRBOVHBGR-UHFFFAOYSA-N 0 1 304.270 0.723 20 50 DCGDMN Cc1cc(CC(=O)NN=Cc2ccc(-c3nn[nH]n3)s2)[nH]n1 ZINC000822200145 945985249 /nfs/dbraw/zinc/98/52/49/945985249.db2.gz WOEZVWUIUUTBQC-UHFFFAOYSA-N 0 1 316.350 0.653 20 50 DCGDMN O=C(NNc1ccnc2ccccc21)c1c[nH]c(-c2nn[nH]n2)c1 ZINC000826449580 948314483 /nfs/dbraw/zinc/31/44/83/948314483.db2.gz ZOOWCSNKEFQZKH-UHFFFAOYSA-N 0 1 320.316 0.922 20 50 DCGDMN C[C@@H](C(=O)NN=c1ccc(-c2nn[nH]n2)c[nH]1)c1cnccn1 ZINC001573730097 948577281 /nfs/dbraw/zinc/57/72/81/948577281.db2.gz MUYOOAGSOLQYLI-MRVPVSSYSA-N 0 1 311.309 0.299 20 50 DCGDMN O=C([O-])C[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000390455259 951380446 /nfs/dbraw/zinc/38/04/46/951380446.db2.gz CKFDDLSEVKSHLU-LBPRGKRZSA-N 0 1 319.361 0.634 20 50 DCGDMN O=C([O-])c1ccc[nH]c1=NNC(=O)NC[C@H]1CC[N@H+](C2CC2)C1 ZINC001594751152 953435536 /nfs/dbraw/zinc/43/55/36/953435536.db2.gz LQYVVFBEYKVXQM-SNVBAGLBSA-N 0 1 319.365 0.890 20 50 DCGDMN O=C([O-])C[C@H]1CCC[N@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000315016137 963844530 /nfs/dbraw/zinc/84/45/30/963844530.db2.gz STXNRGQTTQQFJS-GFCCVEGCSA-N 0 1 305.334 0.387 20 50 DCGDMN CCCc1c(C(=O)NNC(=O)C[NH+](C)C)[nH]c(C)c1C(=O)[O-] ZINC000737040143 978374527 /nfs/dbraw/zinc/37/45/27/978374527.db2.gz JQQPYSAKBWJEFU-UHFFFAOYSA-N 0 1 310.354 0.296 20 50 DCGDMN CC[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(F)c(C(=O)[O-])c2)C1 ZINC001596442891 984141484 /nfs/dbraw/zinc/14/14/84/984141484.db2.gz VPVFSRRJUGBZAW-GFCCVEGCSA-N 0 1 311.313 0.688 20 50 DCGDMN CC[N@H+]1CCO[C@@H](C(=O)NNc2ccc(F)c(C(=O)[O-])c2)C1 ZINC001596442891 984141485 /nfs/dbraw/zinc/14/14/85/984141485.db2.gz VPVFSRRJUGBZAW-GFCCVEGCSA-N 0 1 311.313 0.688 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+](C)[C@@H]1CCN(C(=O)[O-])C1 ZINC000824170602 603536562 /nfs/dbraw/zinc/53/65/62/603536562.db2.gz QFAJBNIQPUOUQO-GHMZBOCLSA-N 0 1 314.386 0.253 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](C)[C@@H]1CCN(C(=O)[O-])C1 ZINC000824170602 603536565 /nfs/dbraw/zinc/53/65/65/603536565.db2.gz QFAJBNIQPUOUQO-GHMZBOCLSA-N 0 1 314.386 0.253 20 50 DCGDMN O=C(NNC(=O)c1ccc(-c2nn[nH]n2)s1)c1ccoc1 ZINC000823277778 606540459 /nfs/dbraw/zinc/54/04/59/606540459.db2.gz WSTVRKMOAWPKBC-UHFFFAOYSA-N 0 1 304.291 0.596 20 50 DCGDMN O=C(NN=C1CCN2CCC[C@H]12)c1cccc(-c2nn[nH]n2)c1 ZINC000826444800 608229524 /nfs/dbraw/zinc/22/95/24/608229524.db2.gz UWPWCUKUUIDCRP-CYBMUJFWSA-N 0 1 311.349 0.821 20 50 DCGDMN C[C@@H](C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)[NH+](C)C ZINC000826231819 608630713 /nfs/dbraw/zinc/63/07/13/608630713.db2.gz BMBRTFLCZDCJNM-LURJTMIESA-N 0 1 310.749 0.308 20 50 DCGDMN C=CCNC(=S)NNC(=O)c1ccc(-c2nn[nH]n2)s1 ZINC000819751030 945280928 /nfs/dbraw/zinc/28/09/28/945280928.db2.gz MMJUITUNKFTTNK-UHFFFAOYSA-N 0 1 309.380 0.223 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@@H+]1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21 ZINC001602959519 971944490 /nfs/dbraw/zinc/94/44/90/971944490.db2.gz XAFLZGAKVARRLJ-WOPDTQHZSA-N 0 1 311.382 0.508 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@@H](CC(=O)[O-])C1 ZINC000817858613 955368642 /nfs/dbraw/zinc/36/86/42/955368642.db2.gz LJIVLPWQHCOQQF-RYUDHWBXSA-N 0 1 313.398 0.755 20 50 DCGDMN Cc1ccc(F)c(NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c1 ZINC000826289564 607398477 /nfs/dbraw/zinc/39/84/77/607398477.db2.gz FWDXFHPZFZSUMJ-UHFFFAOYSA-N 0 1 317.288 0.049 20 50 DCGDMN O=C(NN=C1CCN2CCC[C@@H]12)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444877 608229636 /nfs/dbraw/zinc/22/96/36/608229636.db2.gz YCNLDNNGIBKEAL-ZDUSSCGKSA-N 0 1 311.349 0.821 20 50 DCGDMN COC[C@@H](C)C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736966981 944921329 /nfs/dbraw/zinc/92/13/29/944921329.db2.gz DIEGPJNYSOTXEC-SSDOTTSWSA-N 0 1 309.330 0.704 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CC[C@H](C)O2)o1 ZINC000820675711 945518958 /nfs/dbraw/zinc/51/89/58/945518958.db2.gz KIZHOSPWBOYPDC-YUMQZZPRSA-N 0 1 321.341 0.989 20 50 DCGDMN O=C(NNC(=O)C1CCCC1)c1ccc(-c2nn[nH]n2)s1 ZINC000823273568 946381982 /nfs/dbraw/zinc/38/19/82/946381982.db2.gz QUXYSUNHRVTMOW-UHFFFAOYSA-N 0 1 306.351 0.879 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+](C)C[C@H](C)C(=O)[O-])cc1 ZINC000738513335 978550644 /nfs/dbraw/zinc/55/06/44/978550644.db2.gz JWGUGQSTQXDBCI-NSHDSACASA-N 0 1 307.350 0.409 20 50 DCGDMN C[C@H](C(=O)NNc1cccc(C(=O)[O-])c1F)N1CC[NH+](C)CC1 ZINC001589423635 986681768 /nfs/dbraw/zinc/68/17/68/986681768.db2.gz OLKXNGFAULJFQR-SNVBAGLBSA-N 0 1 324.356 0.603 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2C[C@@H](C)[C@H](C(=O)[O-])C2)cc1 ZINC000832912118 601522961 /nfs/dbraw/zinc/52/29/61/601522961.db2.gz VEAIKMTZFGRBAD-DGCLKSJQSA-N 0 1 319.361 0.409 20 50 DCGDMN CN(C)C1(C(=O)NNc2cccc(-c3nn[nH]n3)c2)CCC1 ZINC000825848510 607733202 /nfs/dbraw/zinc/73/32/02/607733202.db2.gz FGZHVLIBDBFVRY-UHFFFAOYSA-N 0 1 301.354 0.794 20 50 DCGDMN C[C@H](CC(=O)NNC(=O)C[NH+](C)C)C1CCN(C(=O)[O-])CC1 ZINC000824671877 605292768 /nfs/dbraw/zinc/29/27/68/605292768.db2.gz NHHQVCWCQZFERR-SNVBAGLBSA-N 0 1 314.386 0.112 20 50 DCGDMN O=C([O-])NCC(=O)NNC(=O)[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000834201682 605461006 /nfs/dbraw/zinc/46/10/06/605461006.db2.gz YDYWMLZVPNQUPD-GFCCVEGCSA-N 0 1 320.349 0.066 20 50 DCGDMN O=C([O-])NCC(=O)NNC(=O)[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000834201682 605461007 /nfs/dbraw/zinc/46/10/07/605461007.db2.gz YDYWMLZVPNQUPD-GFCCVEGCSA-N 0 1 320.349 0.066 20 50 DCGDMN COc1cccc(NNC(=O)c2ccc(-c3nn[nH]n3)cn2)n1 ZINC000826217456 609174200 /nfs/dbraw/zinc/17/42/00/609174200.db2.gz MWNWLYJXBUNJED-UHFFFAOYSA-N 0 1 312.293 0.422 20 50 DCGDMN C[C@@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000315832245 963940213 /nfs/dbraw/zinc/94/02/13/963940213.db2.gz DNKFXVMSFYCETH-OAHLLOKOSA-N 0 1 305.334 0.244 20 50 DCGDMN CCCC[N@H+]1CCCC[C@H]1CNC(=O)NNC(=O)C(=O)[O-] ZINC001595750852 982431725 /nfs/dbraw/zinc/43/17/25/982431725.db2.gz IKEJVEPBZMMXHH-JTQLQIEISA-N 0 1 300.359 0.056 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-] ZINC001589693431 987766170 /nfs/dbraw/zinc/76/61/70/987766170.db2.gz NGJPPNLCLLEEDQ-NHCYSSNCSA-N 0 1 311.382 0.365 20 50 DCGDMN C[NH+]1CCN(CC(=O)NNc2cccc(C(=O)[O-])c2F)CC1 ZINC001598615069 993863101 /nfs/dbraw/zinc/86/31/01/993863101.db2.gz FZKSBUPOMYDSIA-UHFFFAOYSA-N 0 1 310.329 0.214 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CCC[C@@H](C(=O)[O-])C2)c1 ZINC000832963408 600996235 /nfs/dbraw/zinc/99/62/35/600996235.db2.gz RHWLPZQMHOZMPP-CYBMUJFWSA-N 0 1 319.361 0.553 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CCC[C@@H](C(=O)[O-])C2)c1 ZINC000832963408 600996237 /nfs/dbraw/zinc/99/62/37/600996237.db2.gz RHWLPZQMHOZMPP-CYBMUJFWSA-N 0 1 319.361 0.553 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[NH+]1CCC(CNC(=O)[O-])CC1 ZINC000823755151 603553008 /nfs/dbraw/zinc/55/30/08/603553008.db2.gz XBDNDRYGNOZJTO-UHFFFAOYSA-N 0 1 314.386 0.160 20 50 DCGDMN CN(C[C@@H]1CC[N@H+](CC(=O)NNC(=O)C(C)(C)C)C1)C(=O)[O-] ZINC000828259995 603557184 /nfs/dbraw/zinc/55/71/84/603557184.db2.gz PVTMKORGWVRNDU-JTQLQIEISA-N 0 1 314.386 0.112 20 50 DCGDMN CN(C[C@@H]1CC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C1)C(=O)[O-] ZINC000828259995 603557186 /nfs/dbraw/zinc/55/71/86/603557186.db2.gz PVTMKORGWVRNDU-JTQLQIEISA-N 0 1 314.386 0.112 20 50 DCGDMN O=C([O-])NNC(=O)NCc1ccccc1C[N@@H+]1CC[C@H](O)C1 ZINC000834250074 605920050 /nfs/dbraw/zinc/92/00/50/605920050.db2.gz BRIKZOUYFIIFNV-LBPRGKRZSA-N 0 1 308.338 0.235 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CCCOC2)o1 ZINC000735939137 944719725 /nfs/dbraw/zinc/71/97/25/944719725.db2.gz KDRQVRZMFWSCRY-MRVPVSSYSA-N 0 1 321.341 0.848 20 50 DCGDMN O=C(NNC(=O)c1ccc(-c2nn[nH]n2)s1)NC1CCCC1 ZINC000823277258 946400268 /nfs/dbraw/zinc/40/02/68/946400268.db2.gz IGPJPCAHSVEVPD-UHFFFAOYSA-N 0 1 321.366 0.815 20 50 DCGDMN O=C([O-])[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000386176412 951294700 /nfs/dbraw/zinc/29/47/00/951294700.db2.gz FODOZCQGQQLZEL-LBPRGKRZSA-N 0 1 305.334 0.244 20 50 DCGDMN O=C([O-])[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000386176412 951294714 /nfs/dbraw/zinc/29/47/14/951294714.db2.gz FODOZCQGQQLZEL-LBPRGKRZSA-N 0 1 305.334 0.244 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@H](C)[C@H](C(=O)[O-])C1 ZINC001588844295 961852498 /nfs/dbraw/zinc/85/24/98/961852498.db2.gz YRXBDFOGUKLYBE-SDDRHHMPSA-N 0 1 313.398 0.611 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[NH+]1CCC(CC(=O)[O-])CC1 ZINC000736401747 978330233 /nfs/dbraw/zinc/33/02/33/978330233.db2.gz LOGAARASKQHIRC-NSHDSACASA-N 0 1 313.398 0.755 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000736402713 978330912 /nfs/dbraw/zinc/33/09/12/978330912.db2.gz XZOQISNIBLEGCH-RYUDHWBXSA-N 0 1 313.398 0.898 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CCC[C@H](C(=O)[O-])C2)cc1 ZINC000738513295 978550282 /nfs/dbraw/zinc/55/02/82/978550282.db2.gz DUBQMVMGHCAWGQ-ZDUSSCGKSA-N 0 1 319.361 0.553 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CCC[C@H](C(=O)[O-])C2)cc1 ZINC000738513295 978550285 /nfs/dbraw/zinc/55/02/85/978550285.db2.gz DUBQMVMGHCAWGQ-ZDUSSCGKSA-N 0 1 319.361 0.553 20 50 DCGDMN C[C@@H](Cc1ccc(NC(=O)NNC(=O)C[NH+](C)C)cc1)C(=O)[O-] ZINC001592872344 979728631 /nfs/dbraw/zinc/72/86/31/979728631.db2.gz KEACVSKZJZIOMW-JTQLQIEISA-N 0 1 322.365 0.664 20 50 DCGDMN CC[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(C(=O)[O-])cc2OC)C1 ZINC001596442753 984140378 /nfs/dbraw/zinc/14/03/78/984140378.db2.gz QIINZLCLSSHIHZ-CYBMUJFWSA-N 0 1 323.349 0.557 20 50 DCGDMN CC[N@H+]1CCO[C@@H](C(=O)NNc2ccc(C(=O)[O-])cc2OC)C1 ZINC001596442753 984140380 /nfs/dbraw/zinc/14/03/80/984140380.db2.gz QIINZLCLSSHIHZ-CYBMUJFWSA-N 0 1 323.349 0.557 20 50 DCGDMN C[C@@H]1CN2CC[N@H+]1C[C@@H]2C(=O)NNc1cccc(F)c1C(=O)[O-] ZINC001594584756 986467503 /nfs/dbraw/zinc/46/75/03/986467503.db2.gz MHKWQUAUGGSEEN-BXKDBHETSA-N 0 1 322.340 0.355 20 50 DCGDMN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1[nH]nc2c1CCC2 ZINC000826447756 607341249 /nfs/dbraw/zinc/34/12/49/607341249.db2.gz USIKAXUZMGGLBU-UHFFFAOYSA-N 0 1 310.321 0.835 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2C[C@H](C(=O)[O-])[C@H](C)C2)c1 ZINC000832963569 601511030 /nfs/dbraw/zinc/51/10/30/601511030.db2.gz YNPOXJJUNKBBKM-YPMHNXCESA-N 0 1 319.361 0.409 20 50 DCGDMN C[C@@H](CC(=O)NNC(=O)C[NH+](C)C)[C@@H]1CCCN(C(=O)[O-])C1 ZINC000824671442 604580447 /nfs/dbraw/zinc/58/04/47/604580447.db2.gz HGIRCRBHUIKVMJ-WDEREUQCSA-N 0 1 314.386 0.112 20 50 DCGDMN O=C(NNC(=O)c1cccnc1)c1ccc(-c2nn[nH]n2)s1 ZINC000823277858 606517524 /nfs/dbraw/zinc/51/75/24/606517524.db2.gz ZJDXCRFXYHXSFE-UHFFFAOYSA-N 0 1 315.318 0.398 20 50 DCGDMN CC[NH+](CC)CC(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000825412258 608574295 /nfs/dbraw/zinc/57/42/95/608574295.db2.gz MUJUWECDBNZOLI-UHFFFAOYSA-N 0 1 324.776 0.700 20 50 DCGDMN CN1CCO[C@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@H]21 ZINC001164668091 719471286 /nfs/dbraw/zinc/47/12/86/719471286.db2.gz NWPPIQZFNYPQAY-NEPJUHHUSA-N 0 1 310.785 0.778 20 50 DCGDMN CCOCCC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736611583 944856191 /nfs/dbraw/zinc/85/61/91/944856191.db2.gz SYMBUGONVYSBKX-UHFFFAOYSA-N 0 1 309.330 0.848 20 50 DCGDMN O=C(CC(F)(F)F)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000822934883 946222377 /nfs/dbraw/zinc/22/23/77/946222377.db2.gz DWBQHRBMJCRJGK-UHFFFAOYSA-N 0 1 320.256 0.642 20 50 DCGDMN O=C(NCC1CC1)NNC(=O)c1ccc(-c2nn[nH]n2)s1 ZINC000823176665 946338233 /nfs/dbraw/zinc/33/82/33/946338233.db2.gz WKSJEXUJURLSGG-UHFFFAOYSA-N 0 1 307.339 0.282 20 50 DCGDMN C=C(CBr)C[N@@H+]1C[C@H](C(=O)OC)[C@H](C(=O)[O-])C1 ZINC001588605867 983695206 /nfs/dbraw/zinc/69/52/06/983695206.db2.gz PYLBXJKJRGEUFM-BDAKNGLRSA-N 0 1 306.156 0.743 20 50 DCGDMN CC(=NNC(=O)C(=O)[O-])c1ccc(O)c(C[NH+]2CCOCC2)c1 ZINC001589010630 984981318 /nfs/dbraw/zinc/98/13/18/984981318.db2.gz DUIGMAGVVUTJON-UHFFFAOYSA-N 0 1 321.333 0.149 20 50 DCGDMN CN1CC[N@@H+](C)CC(C(=O)NNc2cccc(F)c2C(=O)[O-])C1 ZINC001598615006 993863543 /nfs/dbraw/zinc/86/35/43/993863543.db2.gz VVCJBQFWEBYSBG-UHFFFAOYSA-N 0 1 324.356 0.460 20 50 DCGDMN C[C@H]1C[C@H](NC(=O)NNC(=O)C(=O)[O-])C[N@H+]1Cc1ccccc1 ZINC001594255309 998983476 /nfs/dbraw/zinc/98/34/76/998983476.db2.gz MNGRAIBEEKFNKX-JQWIXIFHSA-N 0 1 320.349 0.064 20 50 DCGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1ccccc1Cl ZINC000826425383 607382205 /nfs/dbraw/zinc/38/22/05/607382205.db2.gz AVTCAQZNQCMYHV-UHFFFAOYSA-N 0 1 319.716 0.255 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+](C)C[C@H](C)C(=O)[O-])c1 ZINC000832962868 601011541 /nfs/dbraw/zinc/01/15/41/601011541.db2.gz CSHYKLRZVOZVHL-NSHDSACASA-N 0 1 307.350 0.409 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)CC1C[C@H]2CC[C@@H](C1)N2C(=O)[O-] ZINC000828011159 603876581 /nfs/dbraw/zinc/87/65/81/603876581.db2.gz YAVLXAWVEAXZLP-FGWVZKOKSA-N 0 1 312.370 0.007 20 50 DCGDMN C[N@H+](CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1)[C@@H]1CCSC1 ZINC000833692479 605081755 /nfs/dbraw/zinc/08/17/55/605081755.db2.gz QDQTVVXHUWMVQG-SNVBAGLBSA-N 0 1 310.379 0.660 20 50 DCGDMN C[N@@H+](CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1)[C@@H]1CCSC1 ZINC000833692479 605081761 /nfs/dbraw/zinc/08/17/61/605081761.db2.gz QDQTVVXHUWMVQG-SNVBAGLBSA-N 0 1 310.379 0.660 20 50 DCGDMN CCOC=C(C#N)C(=O)Nc1cc(-c2nn[nH]n2)ccc1O ZINC000825583054 607999341 /nfs/dbraw/zinc/99/93/41/607999341.db2.gz QUOULMIEXOPXEH-CLFYSBASSA-N 0 1 300.278 0.955 20 50 DCGDMN CCO/C=C(/C#N)C(=O)Nc1cc(-c2nn[nH]n2)ccc1O ZINC000825583054 607999342 /nfs/dbraw/zinc/99/93/42/607999342.db2.gz QUOULMIEXOPXEH-CLFYSBASSA-N 0 1 300.278 0.955 20 50 DCGDMN Cc1nonc1C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000737546436 945093923 /nfs/dbraw/zinc/09/39/23/945093923.db2.gz CHFPKXPPEOASFA-UHFFFAOYSA-N 0 1 319.285 0.426 20 50 DCGDMN Cc1cc(C(=O)NNC(=O)c2cc(-c3nn[nH]n3)cs2)[nH]n1 ZINC000822176265 945969335 /nfs/dbraw/zinc/96/93/35/945969335.db2.gz HSYLAYWLUYTYHF-UHFFFAOYSA-N 0 1 318.322 0.035 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1 ZINC001602847491 971684284 /nfs/dbraw/zinc/68/42/84/971684284.db2.gz NOSOSWXDVUBTGU-WDEREUQCSA-N 0 1 311.382 0.223 20 50 DCGDMN C[C@H]1CN2CC[N@H+]1C[C@H]2C(=O)NNc1cccc(F)c1C(=O)[O-] ZINC001594584757 986467189 /nfs/dbraw/zinc/46/71/89/986467189.db2.gz MHKWQUAUGGSEEN-CABZTGNLSA-N 0 1 322.340 0.355 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC001591111220 991767227 /nfs/dbraw/zinc/76/72/27/991767227.db2.gz GKQYBLFVHIPPNJ-PGUXBMHVSA-N 0 1 313.398 0.611 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CCO[C@H]2C)o1 ZINC000824352598 608157847 /nfs/dbraw/zinc/15/78/47/608157847.db2.gz JWGVHWNNXMLTEC-JGVFFNPUSA-N 0 1 321.341 0.846 20 50 DCGDMN CC(C)(C)C(=O)C(=O)NN=c1cc(-c2nn[nH]n2)cc(Cl)[nH]1 ZINC000824064390 608626147 /nfs/dbraw/zinc/62/61/47/608626147.db2.gz GGCAWSCFCUGABD-UHFFFAOYSA-N 0 1 323.744 0.973 20 50 DCGDMN CC[C@]1(C(=O)[O-])CCC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C1 ZINC001589605084 949239374 /nfs/dbraw/zinc/23/93/74/949239374.db2.gz JPFNOXUCKRRLCN-HNNXBMFYSA-N 0 1 313.398 0.757 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000736402711 978331089 /nfs/dbraw/zinc/33/10/89/978331089.db2.gz XZOQISNIBLEGCH-NEPJUHHUSA-N 0 1 313.398 0.898 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CC[C@](C)(C(=O)[O-])C2)cc1 ZINC000832911374 601939021 /nfs/dbraw/zinc/93/90/21/601939021.db2.gz DCDLCCYWNLPIJV-INIZCTEOSA-N 0 1 319.361 0.553 20 50 DCGDMN C[C@H](CC(=O)NNC(=O)C[NH+](C)C)[C@H]1CCCN(C(=O)[O-])C1 ZINC000824671438 604580470 /nfs/dbraw/zinc/58/04/70/604580470.db2.gz HGIRCRBHUIKVMJ-MNOVXSKESA-N 0 1 314.386 0.112 20 50 DCGDMN C[C@@H](CC(=O)NNC(=O)C[NH+](C)C)[C@H]1CCCN(C(=O)[O-])C1 ZINC000824671440 604580512 /nfs/dbraw/zinc/58/05/12/604580512.db2.gz HGIRCRBHUIKVMJ-QWRGUYRKSA-N 0 1 314.386 0.112 20 50 DCGDMN CC[C@H](C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)[NH+](C)C ZINC000825039150 608573275 /nfs/dbraw/zinc/57/32/75/608573275.db2.gz NAPTYWVSEFEQST-MRVPVSSYSA-N 0 1 324.776 0.698 20 50 DCGDMN N#Cc1ccc(C(=O)NN=CC2=S=C(c3nn[nH]n3)C=C2)cc1 ZINC000822823465 946196667 /nfs/dbraw/zinc/19/66/67/946196667.db2.gz RHNLVZIYRLTZRO-UHFFFAOYSA-N 0 1 323.341 0.483 20 50 DCGDMN O=C([O-])[C@@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000386176396 972033958 /nfs/dbraw/zinc/03/39/58/972033958.db2.gz FODOZCQGQQLZEL-GFCCVEGCSA-N 0 1 305.334 0.244 20 50 DCGDMN O=C([O-])[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000386176396 972033964 /nfs/dbraw/zinc/03/39/64/972033964.db2.gz FODOZCQGQQLZEL-GFCCVEGCSA-N 0 1 305.334 0.244 20 50 DCGDMN C[C@H](Cc1ccc(NC(=O)NNC(=O)C[NH+](C)C)cc1)C(=O)[O-] ZINC001592872345 979728456 /nfs/dbraw/zinc/72/84/56/979728456.db2.gz KEACVSKZJZIOMW-SNVBAGLBSA-N 0 1 322.365 0.664 20 50 DCGDMN C[C@@H](C(=O)NNc1ccccc1C(=O)[O-])N1CC[NH+](C)CC1 ZINC001589424429 986692548 /nfs/dbraw/zinc/69/25/48/986692548.db2.gz VXRCBNVQBCHXMS-NSHDSACASA-N 0 1 306.366 0.464 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@H+](CCC(=O)[O-])Cc1ccccc1 ZINC001590939905 990977092 /nfs/dbraw/zinc/97/70/92/990977092.db2.gz DFXOMHSAGBVCHJ-UHFFFAOYSA-N 0 1 321.377 0.767 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@@H+](CCC(=O)[O-])Cc1ccccc1 ZINC001590939905 990977101 /nfs/dbraw/zinc/97/71/01/990977101.db2.gz DFXOMHSAGBVCHJ-UHFFFAOYSA-N 0 1 321.377 0.767 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CCC[C@H](C(=O)[O-])C2)c1 ZINC000832963409 601032796 /nfs/dbraw/zinc/03/27/96/601032796.db2.gz RHWLPZQMHOZMPP-ZDUSSCGKSA-N 0 1 319.361 0.553 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CCC[C@H](C(=O)[O-])C2)c1 ZINC000832963409 601032799 /nfs/dbraw/zinc/03/27/99/601032799.db2.gz RHWLPZQMHOZMPP-ZDUSSCGKSA-N 0 1 319.361 0.553 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@@H](O)C(C)C)o1 ZINC000824358481 607557754 /nfs/dbraw/zinc/55/77/54/607557754.db2.gz LGGIOOABMUAJJW-MRVPVSSYSA-N 0 1 323.357 0.828 20 50 DCGDMN C[N@H+](CC(=O)NNC(=O)C(C)(C)C)CC(C)(C)CNC(=O)[O-] ZINC000828107807 603629084 /nfs/dbraw/zinc/62/90/84/603629084.db2.gz GGSSKAJHUREQLZ-UHFFFAOYSA-N 0 1 316.402 0.406 20 50 DCGDMN C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)CC(C)(C)CNC(=O)[O-] ZINC000828107807 603629088 /nfs/dbraw/zinc/62/90/88/603629088.db2.gz GGSSKAJHUREQLZ-UHFFFAOYSA-N 0 1 316.402 0.406 20 50 DCGDMN C[C@H](C[N@@H+](CC(=O)NNC(=O)c1ccccc1)C1CC1)C(=O)[O-] ZINC000833516339 605239737 /nfs/dbraw/zinc/23/97/37/605239737.db2.gz JLRCCIXEEIKFCO-LLVKDONJSA-N 0 1 319.361 0.633 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CCO[C@@H]2C)o1 ZINC000824352597 608157879 /nfs/dbraw/zinc/15/78/79/608157879.db2.gz JWGVHWNNXMLTEC-HTQZYQBOSA-N 0 1 321.341 0.846 20 50 DCGDMN CN1CCO[C@@H]2CN(c3ncccc3NC(=O)CCl)C[C@H]21 ZINC001164668241 719431102 /nfs/dbraw/zinc/43/11/02/719431102.db2.gz IXFAABCDFSAQJN-VXGBXAGGSA-N 0 1 310.785 0.778 20 50 DCGDMN C[C@H](C[N@@H+](C)CC(=O)NNC(=O)c1ccc(F)cc1)C(=O)[O-] ZINC000736570664 978343281 /nfs/dbraw/zinc/34/32/81/978343281.db2.gz DWBDSYYCTBWAOP-SECBINFHSA-N 0 1 311.313 0.239 20 50 DCGDMN C[N@@H+](CCNC(=O)/C(C#N)=C/c1ccc(F)cc1)CC(=O)[O-] ZINC001598489356 992261995 /nfs/dbraw/zinc/26/19/95/992261995.db2.gz OGFXMAGACUWDLV-XYOKQWHBSA-N 0 1 305.309 0.865 20 50 DCGDMN C[N@@H+]1C[C@@H](O)C[C@@]1(C)C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001598569289 993178170 /nfs/dbraw/zinc/17/81/70/993178170.db2.gz IYGKUMFJPIYJKK-XPTSAGLGSA-N 0 1 311.313 0.422 20 50 DCGDMN C[N@H+]1C[C@@H](O)C[C@@]1(C)C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001598569289 993178174 /nfs/dbraw/zinc/17/81/74/993178174.db2.gz IYGKUMFJPIYJKK-XPTSAGLGSA-N 0 1 311.313 0.422 20 50 DCGDMN C[NH+]1CCN(CC(=O)NNc2ccc(C(=O)[O-])cc2F)CC1 ZINC001598616745 993897383 /nfs/dbraw/zinc/89/73/83/993897383.db2.gz VXEIEJFNMHLQER-UHFFFAOYSA-N 0 1 310.329 0.214 20 50 DCGDMN C[C@H]1[C@H](C(=O)[O-])CC[N@H+]1CC(=O)NNC(=O)c1ccc(F)cc1 ZINC001594166148 998624631 /nfs/dbraw/zinc/62/46/31/998624631.db2.gz OZPBBDZQGLPPDP-JOYOIKCWSA-N 0 1 323.324 0.382 20 50 DCGDMN O=C([O-])C[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000390455256 951381035 /nfs/dbraw/zinc/38/10/35/951381035.db2.gz CKFDDLSEVKSHLU-GFCCVEGCSA-N 0 1 319.361 0.634 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC001588844299 961853900 /nfs/dbraw/zinc/85/39/00/961853900.db2.gz YRXBDFOGUKLYBE-WOPDTQHZSA-N 0 1 313.398 0.611 20 50 DCGDMN C[C@H](C(=O)NNc1cccc(F)c1C(=O)[O-])N1CC[NH+](C)CC1 ZINC001589422375 986664743 /nfs/dbraw/zinc/66/47/43/986664743.db2.gz FRQSJKOBVMEZRP-SNVBAGLBSA-N 0 1 324.356 0.603 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)[O-] ZINC001589693429 987766360 /nfs/dbraw/zinc/76/63/60/987766360.db2.gz NGJPPNLCLLEEDQ-HOSYDEDBSA-N 0 1 311.382 0.365 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC001591111843 991773363 /nfs/dbraw/zinc/77/33/63/991773363.db2.gz USUTVQMSHLNUFD-GRYCIOLGSA-N 0 1 313.398 0.611 20 50 DCGDMN C[NH+]1CCN(C(=O)NNC(=O)c2ccc(C(=O)[O-])c(F)c2)CC1 ZINC001598610431 993759900 /nfs/dbraw/zinc/75/99/00/993759900.db2.gz QDZWYYCBGHGZBC-UHFFFAOYSA-N 0 1 324.312 0.126 20 50 DCGDMN C[N@@H+]1CCO[C@H](C(=O)NNc2ccc(C(=O)[O-])c(Cl)c2)C1 ZINC001598623736 994051290 /nfs/dbraw/zinc/05/12/90/994051290.db2.gz OZHZMJXZXBDIJC-NSHDSACASA-N 0 1 313.741 0.812 20 50 DCGDMN C[N@H+]1CCO[C@H](C(=O)NNc2ccc(C(=O)[O-])c(Cl)c2)C1 ZINC001598623736 994051299 /nfs/dbraw/zinc/05/12/99/994051299.db2.gz OZHZMJXZXBDIJC-NSHDSACASA-N 0 1 313.741 0.812 20 50 DCGDMN C[C@@H]1[C@H](C(=O)[O-])CC[N@H+]1CC(=O)NNC(=O)c1ccc(F)cc1 ZINC001594166146 998625271 /nfs/dbraw/zinc/62/52/71/998625271.db2.gz OZPBBDZQGLPPDP-BXKDBHETSA-N 0 1 323.324 0.382 20 50 DCGDMN CCOC=C(C#N)C(=O)Nc1cc(-c2nn[nH]n2)ccc1O ZINC000825583140 607999352 /nfs/dbraw/zinc/99/93/52/607999352.db2.gz QUOULMIEXOPXEH-VQHVLOKHSA-N 0 1 300.278 0.955 20 50 DCGDMN CCO/C=C(\C#N)C(=O)Nc1cc(-c2nn[nH]n2)ccc1O ZINC000825583140 607999353 /nfs/dbraw/zinc/99/93/53/607999353.db2.gz QUOULMIEXOPXEH-VQHVLOKHSA-N 0 1 300.278 0.955 20 50 DCGDMN O=C(NNc1ccnc2ccccc21)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826449482 608150626 /nfs/dbraw/zinc/15/06/26/608150626.db2.gz VIATUIFBSQOCMZ-UHFFFAOYSA-N 0 1 320.316 0.922 20 50 DCGDMN C[N@H+]1CCC[C@H]1C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000826034681 608627186 /nfs/dbraw/zinc/62/71/86/608627186.db2.gz VTGNYFXCABPFAL-QMMMGPOBSA-N 0 1 322.760 0.452 20 50 DCGDMN COc1cccc(NNC(=O)c2cc(-c3nn[nH]n3)cn2C)n1 ZINC000826216781 609174111 /nfs/dbraw/zinc/17/41/11/609174111.db2.gz NBRQSTAIKMFPIL-UHFFFAOYSA-N 0 1 314.309 0.366 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CCCCO2)o1 ZINC000820203635 945381127 /nfs/dbraw/zinc/38/11/27/945381127.db2.gz XACHJMAEQHOLSX-QMMMGPOBSA-N 0 1 321.341 0.990 20 50 DCGDMN CCCCNC(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000821072584 945630310 /nfs/dbraw/zinc/63/03/10/945630310.db2.gz UFJKBBSQQNLPMF-UHFFFAOYSA-N 0 1 309.355 0.672 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2C[C@@H](O)C2)o1 ZINC001574423990 948836108 /nfs/dbraw/zinc/83/61/08/948836108.db2.gz AGOCQEUTNKKTHB-KNVOCYPGSA-N 0 1 307.314 0.192 20 50 DCGDMN C[N@@H+](CCCC(=O)[O-])CC(=O)NNC(=O)c1cccc(C#N)c1 ZINC001604161305 972574028 /nfs/dbraw/zinc/57/40/28/972574028.db2.gz BWIWNKJTYPDTAX-UHFFFAOYSA-N 0 1 318.333 0.116 20 50 DCGDMN CC[N@@H+]1CCO[C@H](C(=O)NNc2cccc(C(=O)[O-])c2C)C1 ZINC001596442680 984139316 /nfs/dbraw/zinc/13/93/16/984139316.db2.gz OEENLUCJXGKOAO-ZDUSSCGKSA-N 0 1 307.350 0.857 20 50 DCGDMN CC[N@H+]1CCO[C@H](C(=O)NNc2cccc(C(=O)[O-])c2C)C1 ZINC001596442680 984139318 /nfs/dbraw/zinc/13/93/18/984139318.db2.gz OEENLUCJXGKOAO-ZDUSSCGKSA-N 0 1 307.350 0.857 20 50 DCGDMN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)NNC(=O)C(C)(C)C ZINC001594519079 985941934 /nfs/dbraw/zinc/94/19/34/985941934.db2.gz JNEKDDDIAPXLLB-SNVBAGLBSA-N 0 1 314.386 0.254 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[NH2+][C@H](Cc1ccccc1)C(=O)[O-] ZINC001590938291 990961008 /nfs/dbraw/zinc/96/10/08/990961008.db2.gz BGQTZSVPHCHANK-GFCCVEGCSA-N 0 1 307.350 0.075 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])[C@@H]2CCC[C@H]21 ZINC001590940283 990981937 /nfs/dbraw/zinc/98/19/37/990981937.db2.gz WJPXOMIPYPTEEQ-SDDRHHMPSA-N 0 1 311.382 0.365 20 50 DCGDMN O=C([O-])NCC(=O)NNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000834201683 605460882 /nfs/dbraw/zinc/46/08/82/605460882.db2.gz YDYWMLZVPNQUPD-LBPRGKRZSA-N 0 1 320.349 0.066 20 50 DCGDMN O=C([O-])NCC(=O)NNC(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000834201683 605460886 /nfs/dbraw/zinc/46/08/86/605460886.db2.gz YDYWMLZVPNQUPD-LBPRGKRZSA-N 0 1 320.349 0.066 20 50 DCGDMN O=C([O-])NNC(=O)NCc1ccccc1C[N@@H+]1CC[C@@H](O)C1 ZINC000834250072 605920155 /nfs/dbraw/zinc/92/01/55/605920155.db2.gz BRIKZOUYFIIFNV-GFCCVEGCSA-N 0 1 308.338 0.235 20 50 DCGDMN O=C([O-])C[C@@H]1CCC[N@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000315016140 963844001 /nfs/dbraw/zinc/84/40/01/963844001.db2.gz STXNRGQTTQQFJS-LBPRGKRZSA-N 0 1 305.334 0.387 20 50 DCGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C[C@]1(C)C(=O)[O-] ZINC001599927516 985230010 /nfs/dbraw/zinc/23/00/10/985230010.db2.gz ADJQMOZJRFRXAN-ZBEGNZNMSA-N 0 1 319.361 0.490 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])[C@@H]2CCC[C@@H]21 ZINC001590940286 990981957 /nfs/dbraw/zinc/98/19/57/990981957.db2.gz WJPXOMIPYPTEEQ-SRVKXCTJSA-N 0 1 311.382 0.365 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C2CC(=O)C2)o1 ZINC001574424010 948834755 /nfs/dbraw/zinc/83/47/55/948834755.db2.gz AYBFOKCAMZIKEA-UHFFFAOYSA-N 0 1 305.298 0.400 20 50 DCGDMN C[C@H]1[C@H](NC(=O)NNC(=O)C(=O)[O-])CC[N@H+]1Cc1ccccc1 ZINC001594191287 998746951 /nfs/dbraw/zinc/74/69/51/998746951.db2.gz VPFNGMNWGAPTQX-CMPLNLGQSA-N 0 1 320.349 0.064 20 50 DCGDMN C[C@@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@@H]1C[N@H+](C)CCO1 ZINC000833521736 605746325 /nfs/dbraw/zinc/74/63/25/605746325.db2.gz RPPOVGQDBAMLTD-MFKMUULPSA-N 0 1 322.365 0.730 20 50 DCGDMN C[C@@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@@H]1C[N@@H+](C)CCO1 ZINC000833521736 605746330 /nfs/dbraw/zinc/74/63/30/605746330.db2.gz RPPOVGQDBAMLTD-MFKMUULPSA-N 0 1 322.365 0.730 20 50 DCGDMN O=C(Cc1cccc(-c2nn[nH]n2)c1)NN=c1ncc(F)c[nH]1 ZINC000826423359 608038213 /nfs/dbraw/zinc/03/82/13/608038213.db2.gz LEGNNSVFUKHBHM-UHFFFAOYSA-N 0 1 314.284 0.482 20 50 DCGDMN CC[C@@H](C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)[NH+](C)C ZINC000825039151 608573213 /nfs/dbraw/zinc/57/32/13/608573213.db2.gz NAPTYWVSEFEQST-QMMMGPOBSA-N 0 1 324.776 0.698 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)Cc2cc[nH]n2)o1 ZINC000820203284 945377035 /nfs/dbraw/zinc/37/70/35/945377035.db2.gz QUXIGGQJUHMXJO-UHFFFAOYSA-N 0 1 317.313 0.387 20 50 DCGDMN CC[N@@H+]1CCO[C@H](C(=O)NNc2ccc(F)c(C(=O)[O-])c2)C1 ZINC001596442892 984141326 /nfs/dbraw/zinc/14/13/26/984141326.db2.gz VPVFSRRJUGBZAW-LBPRGKRZSA-N 0 1 311.313 0.688 20 50 DCGDMN CC[N@H+]1CCO[C@H](C(=O)NNc2ccc(F)c(C(=O)[O-])c2)C1 ZINC001596442892 984141328 /nfs/dbraw/zinc/14/13/28/984141328.db2.gz VPVFSRRJUGBZAW-LBPRGKRZSA-N 0 1 311.313 0.688 20 50 DCGDMN C[N@@H+](CCNC(=O)/C(C#N)=C/c1ccc(O)cc1)CC(=O)[O-] ZINC001598488846 992252217 /nfs/dbraw/zinc/25/22/17/992252217.db2.gz HGWFYFZAWNLVTN-XYOKQWHBSA-N 0 1 303.318 0.432 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+](C)[C@H]1CCN(C(=O)[O-])C1 ZINC000824170609 603536850 /nfs/dbraw/zinc/53/68/50/603536850.db2.gz QFAJBNIQPUOUQO-QWRGUYRKSA-N 0 1 314.386 0.253 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](C)[C@H]1CCN(C(=O)[O-])C1 ZINC000824170609 603536851 /nfs/dbraw/zinc/53/68/51/603536851.db2.gz QFAJBNIQPUOUQO-QWRGUYRKSA-N 0 1 314.386 0.253 20 50 DCGDMN CC(C)(C(=O)[O-])[C@H]1CCC[N@@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC000833420908 604945980 /nfs/dbraw/zinc/94/59/80/604945980.db2.gz BYEKSKWGEVGKMB-NSHDSACASA-N 0 1 311.382 0.367 20 50 DCGDMN Cc1ccoc1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737442949 945068040 /nfs/dbraw/zinc/06/80/40/945068040.db2.gz RYKNDOQGMABSEQ-UHFFFAOYSA-N 0 1 312.289 0.843 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)Cc2ccon2)o1 ZINC000820203309 945377314 /nfs/dbraw/zinc/37/73/14/945377314.db2.gz SECOUWFILVMGAN-UHFFFAOYSA-N 0 1 318.297 0.652 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC001588799287 961413470 /nfs/dbraw/zinc/41/34/70/961413470.db2.gz BGQTZSVPHCHANK-LBPRGKRZSA-N 0 1 307.350 0.075 20 50 DCGDMN Cc1cc(C=NNC(=O)C[NH+](C)C)cc(C)c1OCC(=O)[O-] ZINC000738379232 978530391 /nfs/dbraw/zinc/53/03/91/978530391.db2.gz QELWNYPDGCABDV-UHFFFAOYSA-N 0 1 307.350 0.779 20 50 DCGDMN C[C@H]1[C@@H](C(=O)[O-])CC[N@H+]1CC(=O)NNC(=O)c1ccc(F)cc1 ZINC001594166147 998624642 /nfs/dbraw/zinc/62/46/42/998624642.db2.gz OZPBBDZQGLPPDP-CABZTGNLSA-N 0 1 323.324 0.382 20 50 DCGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C[C@H]1C(=O)[O-] ZINC000828441650 601532615 /nfs/dbraw/zinc/53/26/15/601532615.db2.gz RMRITOYKGFHAJW-JOYOIKCWSA-N 0 1 323.324 0.239 20 50 DCGDMN C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C1CCN(C(=O)[O-])CC1 ZINC000828108043 603983655 /nfs/dbraw/zinc/98/36/55/603983655.db2.gz KRVJHCCAJZKESX-UHFFFAOYSA-N 0 1 314.386 0.254 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)[C@@H]1CCCCCC[C@@H]1NC(=O)[O-] ZINC000828009616 605560895 /nfs/dbraw/zinc/56/08/95/605560895.db2.gz NITARHQOHCCQET-MNOVXSKESA-N 0 1 314.386 0.302 20 50 DCGDMN CN1CCO[C@@H]2CN(c3ncccc3NC(=O)CCl)C[C@@H]21 ZINC001164668239 719431663 /nfs/dbraw/zinc/43/16/63/719431663.db2.gz IXFAABCDFSAQJN-NWDGAFQWSA-N 0 1 310.785 0.778 20 50 DCGDMN O=C(C[N@H+]1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)NNC(=O)C1CC1 ZINC000739275086 955252717 /nfs/dbraw/zinc/25/27/17/955252717.db2.gz VULYNNYZXLUPGW-SRVKXCTJSA-N 0 1 309.366 0.262 20 50 DCGDMN O=C(C[N@H+]1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21)NNC(=O)C1CC1 ZINC000739275090 955253253 /nfs/dbraw/zinc/25/32/53/955253253.db2.gz VULYNNYZXLUPGW-WOPDTQHZSA-N 0 1 309.366 0.262 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CC[C@@H](C(=O)[O-])C[C@H]1C ZINC001591111041 991765240 /nfs/dbraw/zinc/76/52/40/991765240.db2.gz DLQRCJYXJJKOIR-IJLUTSLNSA-N 0 1 313.398 0.754 20 50 DCGDMN C[N@@H+]1C[C@@H](O)C[C@]1(C)C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001598569286 993178323 /nfs/dbraw/zinc/17/83/23/993178323.db2.gz IYGKUMFJPIYJKK-LKFCYVNXSA-N 0 1 311.313 0.422 20 50 DCGDMN C[N@H+]1C[C@@H](O)C[C@]1(C)C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001598569286 993178328 /nfs/dbraw/zinc/17/83/28/993178328.db2.gz IYGKUMFJPIYJKK-LKFCYVNXSA-N 0 1 311.313 0.422 20 50 DCGDMN COc1cccc(NNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)n1 ZINC000826216501 609173992 /nfs/dbraw/zinc/17/39/92/609173992.db2.gz BDTXMIUQYNQOEY-UHFFFAOYSA-N 0 1 300.282 0.355 20 50 DCGDMN Cc1ncsc1C(=O)NNC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC000826331297 609457487 /nfs/dbraw/zinc/45/74/87/609457487.db2.gz BWZVJZDVJCTGES-UHFFFAOYSA-N 0 1 318.322 0.035 20 50 DCGDMN C=C(CCC(=O)OC)C(=O)NN=c1ccc(-c2nn[nH]n2)c[nH]1 ZINC001573295963 947033580 /nfs/dbraw/zinc/03/35/80/947033580.db2.gz XDTTUVQRZSPSNR-UHFFFAOYSA-N 0 1 317.309 0.214 20 50 DCGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@H+](C)CCC(=O)[O-] ZINC000818958934 955427334 /nfs/dbraw/zinc/42/73/34/955427334.db2.gz QPPWULIJNHABNZ-UHFFFAOYSA-N 0 1 307.350 0.091 20 50 DCGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@@H+](C)CCC(=O)[O-] ZINC000818958934 955427337 /nfs/dbraw/zinc/42/73/37/955427337.db2.gz QPPWULIJNHABNZ-UHFFFAOYSA-N 0 1 307.350 0.091 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[NH+]2CCC(C(=O)[O-])CC2)c1 ZINC000818939288 955427875 /nfs/dbraw/zinc/42/78/75/955427875.db2.gz LKVZMHMLZRMYRB-UHFFFAOYSA-N 0 1 319.361 0.553 20 50 DCGDMN CC[C@@H](C)[N@H+](CC(=O)[O-])[C@@H](C)C(=O)NNC(=O)CC(C)C ZINC001594978088 982758399 /nfs/dbraw/zinc/75/83/99/982758399.db2.gz HFBGNWCKEDVYID-MNOVXSKESA-N 0 1 301.387 0.754 20 50 DCGDMN CC[C@@H](C)[N@@H+](CC(=O)[O-])[C@@H](C)C(=O)NNC(=O)CC(C)C ZINC001594978088 982758406 /nfs/dbraw/zinc/75/84/06/982758406.db2.gz HFBGNWCKEDVYID-MNOVXSKESA-N 0 1 301.387 0.754 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC001589693168 987764001 /nfs/dbraw/zinc/76/40/01/987764001.db2.gz BMNSPOQKSQYZHJ-BONVTDFDSA-N 0 1 311.382 0.367 20 50 DCGDMN COCC[N@@H+](C)CCNC(=O)NNc1cccc(C(=O)[O-])c1C ZINC001599231481 997866477 /nfs/dbraw/zinc/86/64/77/997866477.db2.gz BEJNRYDYCQUMPS-UHFFFAOYSA-N 0 1 324.381 0.898 20 50 DCGDMN O=C([O-])NCC(=O)NN=C1CC[NH+](CCC(F)(F)F)CC1 ZINC000834200163 605747100 /nfs/dbraw/zinc/74/71/00/605747100.db2.gz ZMEOBSYVSNZBIU-UHFFFAOYSA-N 0 1 310.276 0.774 20 50 DCGDMN O=C(NNC(=O)c1ccc(-c2nn[nH]n2)s1)c1ccc[nH]1 ZINC000823277599 606520966 /nfs/dbraw/zinc/52/09/66/606520966.db2.gz RKROKYVYVGFCEU-UHFFFAOYSA-N 0 1 303.307 0.331 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ncccn2)o1 ZINC000820203310 945378987 /nfs/dbraw/zinc/37/89/87/945378987.db2.gz SFMPVZRWCHARPR-UHFFFAOYSA-N 0 1 315.297 0.525 20 50 DCGDMN C[C@@H]1C[C@@H](C(=O)[O-])C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000398716524 951601902 /nfs/dbraw/zinc/60/19/02/951601902.db2.gz FUDPWWMUUOOMGK-DGCLKSJQSA-N 0 1 319.361 0.490 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-] ZINC001602959518 971944086 /nfs/dbraw/zinc/94/40/86/971944086.db2.gz XAFLZGAKVARRLJ-UTUOFQBUSA-N 0 1 311.382 0.508 20 50 DCGDMN O=C([O-])C[C@H]1CCC[N@H+]1CC(=O)NNC(=O)c1cccs1 ZINC000042162791 957403235 /nfs/dbraw/zinc/40/32/35/957403235.db2.gz DFTBAWWXYKJIIH-SECBINFHSA-N 0 1 311.363 0.448 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000736402714 978331014 /nfs/dbraw/zinc/33/10/14/978331014.db2.gz XZOQISNIBLEGCH-VXGBXAGGSA-N 0 1 313.398 0.898 20 50 DCGDMN CCC(=O)NNC(=O)[C@@H](C)[N@H+](C)Cc1ccc(C(=O)[O-])cc1 ZINC000736846093 978360003 /nfs/dbraw/zinc/36/00/03/978360003.db2.gz BZMFMTRVQHBLAT-SNVBAGLBSA-N 0 1 307.350 0.763 20 50 DCGDMN CCC(=O)NNC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(C(=O)[O-])cc1 ZINC000736846093 978360014 /nfs/dbraw/zinc/36/00/14/978360014.db2.gz BZMFMTRVQHBLAT-SNVBAGLBSA-N 0 1 307.350 0.763 20 50 DCGDMN C=C(CBr)C[N@H+]1C[C@H](C(=O)[O-])[C@@H](C(=O)OC)C1 ZINC001588605869 983695314 /nfs/dbraw/zinc/69/53/14/983695314.db2.gz PYLBXJKJRGEUFM-IUCAKERBSA-N 0 1 306.156 0.743 20 50 DCGDMN CC[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(C)c(C(=O)[O-])c2)C1 ZINC001596441963 984131678 /nfs/dbraw/zinc/13/16/78/984131678.db2.gz BRCMUGUWZJCQMO-CYBMUJFWSA-N 0 1 307.350 0.857 20 50 DCGDMN CC[N@H+]1CCO[C@@H](C(=O)NNc2ccc(C)c(C(=O)[O-])c2)C1 ZINC001596441963 984131682 /nfs/dbraw/zinc/13/16/82/984131682.db2.gz BRCMUGUWZJCQMO-CYBMUJFWSA-N 0 1 307.350 0.857 20 50 DCGDMN C[C@@H]1CN2CC[N@H+]1C[C@@H]2C(=O)NNc1ccc(C(=O)[O-])cc1F ZINC001594584776 986468253 /nfs/dbraw/zinc/46/82/53/986468253.db2.gz MOYJOBPJBSHSKR-NOZJJQNGSA-N 0 1 322.340 0.355 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+](C)C1(C(=O)[O-])CCCC1 ZINC000826754748 604454600 /nfs/dbraw/zinc/45/46/00/604454600.db2.gz RKVUXRVJNPPLRI-LLVKDONJSA-N 0 1 313.398 0.898 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](C)C1(C(=O)[O-])CCCC1 ZINC000826754748 604454602 /nfs/dbraw/zinc/45/46/02/604454602.db2.gz RKVUXRVJNPPLRI-LLVKDONJSA-N 0 1 313.398 0.898 20 50 DCGDMN Cc1ncsc1C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826331563 607727507 /nfs/dbraw/zinc/72/75/07/607727507.db2.gz NYYDFFWZYPACKI-UHFFFAOYSA-N 0 1 318.322 0.035 20 50 DCGDMN C[C@@H]1C[C@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000833827389 605903824 /nfs/dbraw/zinc/90/38/24/605903824.db2.gz BDHTUZACHKCBNP-NXEZZACHSA-N 0 1 314.386 0.158 20 50 DCGDMN C[C@@H]1C[C@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000833827389 605903826 /nfs/dbraw/zinc/90/38/26/605903826.db2.gz BDHTUZACHKCBNP-NXEZZACHSA-N 0 1 314.386 0.158 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cn(C)cn2)o1 ZINC000824358221 607980276 /nfs/dbraw/zinc/98/02/76/607980276.db2.gz CIZIUVAROIJQKV-UHFFFAOYSA-N 0 1 317.313 0.469 20 50 DCGDMN O=C(Cc1ccc(-c2nn[nH]n2)cc1)NN=c1ncc(F)c[nH]1 ZINC000826421977 608038440 /nfs/dbraw/zinc/03/84/40/608038440.db2.gz IETHVTHYRPOJPP-UHFFFAOYSA-N 0 1 314.284 0.482 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C(=O)[O-])CC[C@@H]1C ZINC001588843335 961842542 /nfs/dbraw/zinc/84/25/42/961842542.db2.gz MEJDHFYPGTVYRC-SDDRHHMPSA-N 0 1 313.398 0.754 20 50 DCGDMN CC[C@](COC)([NH2+][C@@H](C)C(=O)NNC(=O)CC(C)C)C(=O)[O-] ZINC001595194637 979903352 /nfs/dbraw/zinc/90/33/52/979903352.db2.gz QFUBUPXDEWHBAN-IINYFYTJSA-N 0 1 317.386 0.038 20 50 DCGDMN COCC[N@@H+](C)CCNC(=O)NNc1cccc(C(=O)[O-])c1 ZINC001599232468 997885686 /nfs/dbraw/zinc/88/56/86/997885686.db2.gz RWJOYWCQKIPFFV-UHFFFAOYSA-N 0 1 310.354 0.589 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@](C)(C(=O)[O-])C2)c1 ZINC000832962977 601914985 /nfs/dbraw/zinc/91/49/85/601914985.db2.gz IOMHOTWNPMDBEN-INIZCTEOSA-N 0 1 319.361 0.553 20 50 DCGDMN O=C(NNc1ccnc2ccccc21)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000823280543 606271495 /nfs/dbraw/zinc/27/14/95/606271495.db2.gz ALKCUFNHITYYLB-UHFFFAOYSA-N 0 1 320.316 0.922 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ccn(C)n2)o1 ZINC000735938937 944719344 /nfs/dbraw/zinc/71/93/44/944719344.db2.gz JDICDYJIVUGYQC-UHFFFAOYSA-N 0 1 317.313 0.469 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cnc[nH]2)o1 ZINC000735939199 944719955 /nfs/dbraw/zinc/71/99/55/944719955.db2.gz LBQXIFDEVIYGLW-UHFFFAOYSA-N 0 1 303.286 0.458 20 50 DCGDMN O=C([O-])C[C@H]1CCCC[N@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000321102318 951011464 /nfs/dbraw/zinc/01/14/64/951011464.db2.gz XBLNEMNTMMVHPY-CYBMUJFWSA-N 0 1 319.361 0.777 20 50 DCGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C[C@@H]1C(=O)[O-] ZINC000315007746 963843183 /nfs/dbraw/zinc/84/31/83/963843183.db2.gz JCGVPACMECGVJN-JQWIXIFHSA-N 0 1 305.334 0.100 20 50 DCGDMN CC[N@@H+]1CCO[C@H](C(=O)NNc2ccc(C(=O)[O-])cc2OC)C1 ZINC001596442754 984140368 /nfs/dbraw/zinc/14/03/68/984140368.db2.gz QIINZLCLSSHIHZ-ZDUSSCGKSA-N 0 1 323.349 0.557 20 50 DCGDMN CC[N@H+]1CCO[C@H](C(=O)NNc2ccc(C(=O)[O-])cc2OC)C1 ZINC001596442754 984140370 /nfs/dbraw/zinc/14/03/70/984140370.db2.gz QIINZLCLSSHIHZ-ZDUSSCGKSA-N 0 1 323.349 0.557 20 50 DCGDMN C[C@H]1CN2CC[N@H+]1C[C@@H]2C(=O)NNc1cccc(F)c1C(=O)[O-] ZINC001594584758 986467372 /nfs/dbraw/zinc/46/73/72/986467372.db2.gz MHKWQUAUGGSEEN-JOYOIKCWSA-N 0 1 322.340 0.355 20 50 DCGDMN COc1cc(NC(=O)NNC(=O)C[NH+](C)C)ccc1C(=O)[O-] ZINC001599439529 997907899 /nfs/dbraw/zinc/90/78/99/997907899.db2.gz FAWBAXKKKCGXTF-UHFFFAOYSA-N 0 1 310.310 0.108 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)N(C)[C@@H](CO)C(C)(C)C ZINC000134416017 667539271 /nfs/dbraw/zinc/53/92/71/667539271.db2.gz IAOYEZCDRKZEIW-NEPJUHHUSA-N 0 1 301.431 0.907 20 50 DCGDMN C[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000323412165 971001873 /nfs/dbraw/zinc/00/18/73/971001873.db2.gz MUYMVYVHFMNMRN-DGCLKSJQSA-N 0 1 319.361 0.633 20 50 DCGDMN C[C@@H]1C[C@H](C(=O)[O-])CC[N@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000323412165 971001883 /nfs/dbraw/zinc/00/18/83/971001883.db2.gz MUYMVYVHFMNMRN-DGCLKSJQSA-N 0 1 319.361 0.633 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@]2(C)CCCO2)o1 ZINC000820203380 945378954 /nfs/dbraw/zinc/37/89/54/945378954.db2.gz SVRLXIFDDAKFKI-CYBMUJFWSA-N 0 1 321.341 0.990 20 50 DCGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)CC[C@H]1C(=O)[O-] ZINC000323669554 951050044 /nfs/dbraw/zinc/05/00/44/951050044.db2.gz NRERNWQHRRPTJZ-DGCLKSJQSA-N 0 1 319.361 0.490 20 50 DCGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)CC[C@H]1C(=O)[O-] ZINC000323669557 951050373 /nfs/dbraw/zinc/05/03/73/951050373.db2.gz NRERNWQHRRPTJZ-WCQYABFASA-N 0 1 319.361 0.490 20 50 DCGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000818958966 955427490 /nfs/dbraw/zinc/42/74/90/955427490.db2.gz UAEIQDXWYLLDTM-CYBMUJFWSA-N 0 1 319.361 0.091 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](CCC(=O)[O-])C(C)C ZINC000736401703 978329783 /nfs/dbraw/zinc/32/97/83/978329783.db2.gz KTTHHNMLXPENKG-NSHDSACASA-N 0 1 301.387 0.754 20 50 DCGDMN CC[N@@H+](C)Cc1cccc(CNC(=O)NNC(=O)C(=O)[O-])c1 ZINC001596193440 983576581 /nfs/dbraw/zinc/57/65/81/983576581.db2.gz ZIKMRBJSTTYPFO-UHFFFAOYSA-N 0 1 308.338 0.053 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1C[C@H]2CCCC[C@@]2(C(=O)[O-])C1 ZINC001590939180 990971790 /nfs/dbraw/zinc/97/17/90/990971790.db2.gz PACQWCBENBHWSR-IAQYHMDHSA-N 0 1 311.382 0.367 20 50 DCGDMN CN(CC(=O)[O-])C(=O)CC[N@@H+]1C[C@@H]2[C@@H](Br)[C@@H]2C1 ZINC001598409137 991725892 /nfs/dbraw/zinc/72/58/92/991725892.db2.gz HDELKFKCNYLKFX-VROVMSAKSA-N 0 1 305.172 0.245 20 50 DCGDMN C[C@H]1C[C@@H](NC(=O)NNC(=O)C(=O)[O-])C[N@H+]1Cc1ccccc1 ZINC001594255308 998983735 /nfs/dbraw/zinc/98/37/35/998983735.db2.gz MNGRAIBEEKFNKX-CMPLNLGQSA-N 0 1 320.349 0.064 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+](CC(=O)[O-])C1CCCC1 ZINC000826754677 602331712 /nfs/dbraw/zinc/33/17/12/602331712.db2.gz PSMFGWHWQGCWHR-NSHDSACASA-N 0 1 313.398 0.898 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](CC(=O)[O-])C1CCCC1 ZINC000826754677 602331714 /nfs/dbraw/zinc/33/17/14/602331714.db2.gz PSMFGWHWQGCWHR-NSHDSACASA-N 0 1 313.398 0.898 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+](C)[C@@H]1CCN(C(=O)[O-])C1 ZINC000824170611 603536355 /nfs/dbraw/zinc/53/63/55/603536355.db2.gz QFAJBNIQPUOUQO-WDEREUQCSA-N 0 1 314.386 0.253 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](C)[C@@H]1CCN(C(=O)[O-])C1 ZINC000824170611 603536358 /nfs/dbraw/zinc/53/63/58/603536358.db2.gz QFAJBNIQPUOUQO-WDEREUQCSA-N 0 1 314.386 0.253 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CC[C@@H](C)O2)o1 ZINC000820675710 945519786 /nfs/dbraw/zinc/51/97/86/945519786.db2.gz KIZHOSPWBOYPDC-SFYZADRCSA-N 0 1 321.341 0.989 20 50 DCGDMN C[N@@H+]1C[C@H](O)C[C@@]1(C)C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001598569287 993178619 /nfs/dbraw/zinc/17/86/19/993178619.db2.gz IYGKUMFJPIYJKK-OTYXRUKQSA-N 0 1 311.313 0.422 20 50 DCGDMN C[N@H+]1C[C@H](O)C[C@@]1(C)C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001598569287 993178620 /nfs/dbraw/zinc/17/86/20/993178620.db2.gz IYGKUMFJPIYJKK-OTYXRUKQSA-N 0 1 311.313 0.422 20 50 DCGDMN Cc1n[nH]cc1C(=O)NNC(=O)c1sccc1-c1nn[nH]n1 ZINC000737454034 945071683 /nfs/dbraw/zinc/07/16/83/945071683.db2.gz VOSZFKYLJTTYRE-UHFFFAOYSA-N 0 1 318.322 0.035 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[NH+]2CCC(C(=O)[O-])CC2)cc1 ZINC000740108252 955257249 /nfs/dbraw/zinc/25/72/49/955257249.db2.gz UFGVOAKPQYNLLS-UHFFFAOYSA-N 0 1 319.361 0.553 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+](C)C[C@@H](C)C(=O)[O-])cc1 ZINC000738513334 978550612 /nfs/dbraw/zinc/55/06/12/978550612.db2.gz JWGUGQSTQXDBCI-LLVKDONJSA-N 0 1 307.350 0.409 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC001591111221 991767442 /nfs/dbraw/zinc/76/74/42/991767442.db2.gz GKQYBLFVHIPPNJ-RWSFTLGLSA-N 0 1 313.398 0.611 20 50 DCGDMN CN1CCO[C@H]2CN(c3ncccc3NC(=O)CCl)C[C@@H]21 ZINC001164668240 719431940 /nfs/dbraw/zinc/43/19/40/719431940.db2.gz IXFAABCDFSAQJN-RYUDHWBXSA-N 0 1 310.785 0.778 20 50 DCGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C[C@H]1CC(=O)[O-] ZINC001599865300 989242075 /nfs/dbraw/zinc/24/20/75/989242075.db2.gz VSBKBFFTALPYAB-DGCLKSJQSA-N 0 1 319.361 0.490 20 50 DCGDMN O=C(NN=c1ncc(F)c[nH]1)c1cccc(-c2nn[nH]n2)c1 ZINC000826450082 608037844 /nfs/dbraw/zinc/03/78/44/608037844.db2.gz WOFHGMOEGABGLE-UHFFFAOYSA-N 0 1 300.257 0.553 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC001603003125 972053467 /nfs/dbraw/zinc/05/34/67/972053467.db2.gz XUHJOBCAKJZQOM-GRYCIOLGSA-N 0 1 313.398 0.611 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](CC(=O)[O-])C1 ZINC000817858611 955369424 /nfs/dbraw/zinc/36/94/24/955369424.db2.gz LJIVLPWQHCOQQF-NEPJUHHUSA-N 0 1 313.398 0.755 20 50 DCGDMN CC[C@H](C)[N@H+](CC(=O)[O-])[C@@H](C)C(=O)NNC(=O)CC(C)C ZINC001594978089 982758294 /nfs/dbraw/zinc/75/82/94/982758294.db2.gz HFBGNWCKEDVYID-QWRGUYRKSA-N 0 1 301.387 0.754 20 50 DCGDMN CC[C@H](C)[N@@H+](CC(=O)[O-])[C@@H](C)C(=O)NNC(=O)CC(C)C ZINC001594978089 982758300 /nfs/dbraw/zinc/75/83/00/982758300.db2.gz HFBGNWCKEDVYID-QWRGUYRKSA-N 0 1 301.387 0.754 20 50 DCGDMN Cc1ccccc1CC(=O)NNC(=O)C[N@H+](C)C[C@@H](C)C(=O)[O-] ZINC000832977802 604478975 /nfs/dbraw/zinc/47/89/75/604478975.db2.gz UCOJIGDPPLPKQP-GFCCVEGCSA-N 0 1 321.377 0.337 20 50 DCGDMN CCC[N@H+](C)CC(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000825301521 608575522 /nfs/dbraw/zinc/57/55/22/608575522.db2.gz MVGNYYIRALVAQY-UHFFFAOYSA-N 0 1 324.776 0.700 20 50 DCGDMN CCC[N@@H+](C)CC(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000825301521 608575523 /nfs/dbraw/zinc/57/55/23/608575523.db2.gz MVGNYYIRALVAQY-UHFFFAOYSA-N 0 1 324.776 0.700 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C2=COCC2)o1 ZINC000735939210 944720393 /nfs/dbraw/zinc/72/03/93/944720393.db2.gz LMHXOOUXUKRYJP-UHFFFAOYSA-N 0 1 305.298 0.725 20 50 DCGDMN COC[C@@]1(C(=O)[O-])CC[N@@H+](CCI)C1 ZINC001593967200 956565619 /nfs/dbraw/zinc/56/56/19/956565619.db2.gz QZIHYVZCKKRJBB-SECBINFHSA-N 0 1 313.135 0.845 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C(=O)[O-])CC[C@H]1C ZINC001588843334 961845013 /nfs/dbraw/zinc/84/50/13/961845013.db2.gz MEJDHFYPGTVYRC-GRYCIOLGSA-N 0 1 313.398 0.754 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@H](O)C(C)C)o1 ZINC000824358482 607557561 /nfs/dbraw/zinc/55/75/61/607557561.db2.gz LGGIOOABMUAJJW-QMMMGPOBSA-N 0 1 323.357 0.828 20 50 DCGDMN C[C@@H](CC(=O)NNC(=O)C[NH+](C)C)C1CCN(C(=O)[O-])CC1 ZINC000824671876 605292838 /nfs/dbraw/zinc/29/28/38/605292838.db2.gz NHHQVCWCQZFERR-JTQLQIEISA-N 0 1 314.386 0.112 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CCO[C@H]2C)o1 ZINC000824352600 608157552 /nfs/dbraw/zinc/15/75/52/608157552.db2.gz JWGVHWNNXMLTEC-YUMQZZPRSA-N 0 1 321.341 0.846 20 50 DCGDMN CC(C)(C)N1CCC(=NNC(=O)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000139921205 668385857 /nfs/dbraw/zinc/38/58/57/668385857.db2.gz RAJWWHYXYZWBTQ-NSHDSACASA-N 0 1 315.439 0.788 20 50 DCGDMN O=C([O-])c1ccc[nH]c1=NNC(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 ZINC001594781486 953632913 /nfs/dbraw/zinc/63/29/13/953632913.db2.gz AYRLMRFJGKDHSP-NSHDSACASA-N 0 1 319.365 0.890 20 50 DCGDMN C[C@@H]1CN2CC[N@H+]1C[C@H]2C(=O)NNc1cccc(F)c1C(=O)[O-] ZINC001594584759 986467300 /nfs/dbraw/zinc/46/73/00/986467300.db2.gz MHKWQUAUGGSEEN-SKDRFNHKSA-N 0 1 322.340 0.355 20 50 DCGDMN C[C@@H]1[C@H](NC(=O)NNC(=O)C(=O)[O-])CC[N@H+]1Cc1ccccc1 ZINC001594191290 998747008 /nfs/dbraw/zinc/74/70/08/998747008.db2.gz VPFNGMNWGAPTQX-ZYHUDNBSSA-N 0 1 320.349 0.064 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+]2C[C@H](C(=O)[O-])[C@H](C)C2)cc1 ZINC000832912122 601523761 /nfs/dbraw/zinc/52/37/61/601523761.db2.gz VEAIKMTZFGRBAD-YPMHNXCESA-N 0 1 319.361 0.409 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CCO[C@@H]2C)o1 ZINC000824352599 608157529 /nfs/dbraw/zinc/15/75/29/608157529.db2.gz JWGVHWNNXMLTEC-SFYZADRCSA-N 0 1 321.341 0.846 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CC[C@H](C)O2)o1 ZINC000820675708 945519111 /nfs/dbraw/zinc/51/91/11/945519111.db2.gz KIZHOSPWBOYPDC-JGVFFNPUSA-N 0 1 321.341 0.989 20 50 DCGDMN N#Cc1ccc(C(=O)NN=CC2=S=CC(c3nn[nH]n3)=C2)cc1 ZINC000822822876 946197712 /nfs/dbraw/zinc/19/77/12/946197712.db2.gz GCHCMKAVWFZABU-UHFFFAOYSA-N 0 1 323.341 0.592 20 50 DCGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1cccc(Cl)c1 ZINC000823132104 946326448 /nfs/dbraw/zinc/32/64/48/946326448.db2.gz ZZEHHCVBCDOKGX-UHFFFAOYSA-N 0 1 319.716 0.255 20 50 DCGDMN C[C@@H]1C[C@H](C(=O)[O-])C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000398716528 951602862 /nfs/dbraw/zinc/60/28/62/951602862.db2.gz FUDPWWMUUOOMGK-YPMHNXCESA-N 0 1 319.361 0.490 20 50 DCGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)C[C@H]1C(=O)[O-] ZINC000315007743 963842727 /nfs/dbraw/zinc/84/27/27/963842727.db2.gz JCGVPACMECGVJN-CMPLNLGQSA-N 0 1 305.334 0.100 20 50 DCGDMN C[C@H](CC=NNC(=O)[C@@H](C)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-] ZINC001594508307 985746166 /nfs/dbraw/zinc/74/61/66/985746166.db2.gz GOGVWZSXBHFLRD-XQHKEYJVSA-N 0 1 313.398 0.945 20 50 DCGDMN C[C@H]1CN2CC[N@H+]1C[C@H]2C(=O)NNc1ccc(C(=O)[O-])cc1F ZINC001594584779 986468318 /nfs/dbraw/zinc/46/83/18/986468318.db2.gz MOYJOBPJBSHSKR-ZANVPECISA-N 0 1 322.340 0.355 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC001598197046 990803827 /nfs/dbraw/zinc/80/38/27/990803827.db2.gz PIYNEZSQAJKHRS-UHFFFAOYSA-N 0 1 314.729 0.753 20 50 DCGDMN CC(C)(C(=O)[O-])[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC000833420906 604945914 /nfs/dbraw/zinc/94/59/14/604945914.db2.gz BYEKSKWGEVGKMB-LLVKDONJSA-N 0 1 311.382 0.367 20 50 DCGDMN C[C@H]1C[C@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000833827391 605903957 /nfs/dbraw/zinc/90/39/57/605903957.db2.gz BDHTUZACHKCBNP-VHSXEESVSA-N 0 1 314.386 0.158 20 50 DCGDMN C[C@H]1C[C@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC000833827391 605903960 /nfs/dbraw/zinc/90/39/60/605903960.db2.gz BDHTUZACHKCBNP-VHSXEESVSA-N 0 1 314.386 0.158 20 50 DCGDMN Cc1ncc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)[nH]1 ZINC000737468275 945074506 /nfs/dbraw/zinc/07/45/06/945074506.db2.gz SFEFTJOGVBCEFV-UHFFFAOYSA-N 0 1 317.313 0.767 20 50 DCGDMN COC(C)(C)C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736956758 944919421 /nfs/dbraw/zinc/91/94/21/944919421.db2.gz JJEMDTPARJTIMG-UHFFFAOYSA-N 0 1 309.330 0.846 20 50 DCGDMN O=C(NNC(=O)C1CCCC1)c1cc(-c2nn[nH]n2)cs1 ZINC000823273460 946382437 /nfs/dbraw/zinc/38/24/37/946382437.db2.gz OGSDQEYVDNGJII-UHFFFAOYSA-N 0 1 306.351 0.879 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@H](CC(=O)[O-])C1 ZINC000817858612 955369092 /nfs/dbraw/zinc/36/90/92/955369092.db2.gz LJIVLPWQHCOQQF-NWDGAFQWSA-N 0 1 313.398 0.755 20 50 DCGDMN C[C@H](CC(=O)[O-])[NH+]1CCN(S(=O)(=O)CCCCl)CC1 ZINC001592418459 978023545 /nfs/dbraw/zinc/02/35/45/978023545.db2.gz OCBIQHRABQWKOB-SNVBAGLBSA-N 0 1 312.819 0.426 20 50 DCGDMN CC[C@@](COC)([NH2+][C@@H](C)C(=O)NNC(=O)CC(C)C)C(=O)[O-] ZINC001595194635 979903064 /nfs/dbraw/zinc/90/30/64/979903064.db2.gz QFUBUPXDEWHBAN-HZMBPMFUSA-N 0 1 317.386 0.038 20 50 DCGDMN CC[N@@H+]1CCO[C@H](C(=O)NNc2cccc(F)c2C(=O)[O-])C1 ZINC001596442808 984140391 /nfs/dbraw/zinc/14/03/91/984140391.db2.gz SCRHKWVPEHPUCO-NSHDSACASA-N 0 1 311.313 0.688 20 50 DCGDMN CC[N@H+]1CCO[C@H](C(=O)NNc2cccc(F)c2C(=O)[O-])C1 ZINC001596442808 984140393 /nfs/dbraw/zinc/14/03/93/984140393.db2.gz SCRHKWVPEHPUCO-NSHDSACASA-N 0 1 311.313 0.688 20 50 DCGDMN O=C(C[N@H+]1CCC2(C1)CCN(C(=O)[O-])CC2)NNC(=O)C1CC1 ZINC000834007688 605896927 /nfs/dbraw/zinc/89/69/27/605896927.db2.gz OPHHBEXYPKKAFV-UHFFFAOYSA-N 0 1 324.381 0.010 20 50 DCGDMN O=C(C[N@@H+]1CCC2(C1)CCN(C(=O)[O-])CC2)NNC(=O)C1CC1 ZINC000834007688 605896929 /nfs/dbraw/zinc/89/69/29/605896929.db2.gz OPHHBEXYPKKAFV-UHFFFAOYSA-N 0 1 324.381 0.010 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CCCO2)o1 ZINC000824359325 608120572 /nfs/dbraw/zinc/12/05/72/608120572.db2.gz VNRAVVZCHVXYLG-ZETCQYMHSA-N 0 1 307.314 0.600 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)Cn2ccnc2)o1 ZINC000820202063 945375828 /nfs/dbraw/zinc/37/58/28/945375828.db2.gz FFOTUCIAFZSSLI-UHFFFAOYSA-N 0 1 317.313 0.318 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CCCCO2)o1 ZINC000820203634 945381763 /nfs/dbraw/zinc/38/17/63/945381763.db2.gz XACHJMAEQHOLSX-MRVPVSSYSA-N 0 1 321.341 0.990 20 50 DCGDMN C[NH+](C)CC(=O)NN=Cc1cn(CC(=O)[O-])c2ccccc12 ZINC001321219495 960999971 /nfs/dbraw/zinc/99/99/71/960999971.db2.gz BWSXADOPJLQKLQ-UHFFFAOYSA-N 0 1 302.334 0.738 20 50 DCGDMN C[N@@H+](CCNC(=O)/C(C#N)=C\c1ccc(O)cc1)CC(=O)[O-] ZINC001598488845 992253010 /nfs/dbraw/zinc/25/30/10/992253010.db2.gz HGWFYFZAWNLVTN-WQLSENKSSA-N 0 1 303.318 0.432 20 50 DCGDMN C[NH+]1CCN(C(=O)NN=Cc2ccc(C(=O)[O-])cc2F)CC1 ZINC001598609727 993742756 /nfs/dbraw/zinc/74/27/56/993742756.db2.gz MXWZHVOLTSCQLB-UHFFFAOYSA-N 0 1 308.313 0.815 20 50 DCGDMN Cc1cc(C(=O)NNC(=O)C[NH+](C)C)cc(C)c1OCC(=O)[O-] ZINC000832864889 601756927 /nfs/dbraw/zinc/75/69/27/601756927.db2.gz WRJFUZGRZVBQMY-UHFFFAOYSA-N 0 1 323.349 0.089 20 50 DCGDMN C[C@@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@H]1C[N@H+](C)CCO1 ZINC000833521737 605746151 /nfs/dbraw/zinc/74/61/51/605746151.db2.gz RPPOVGQDBAMLTD-ZWNOBZJWSA-N 0 1 322.365 0.730 20 50 DCGDMN C[C@@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@H]1C[N@@H+](C)CCO1 ZINC000833521737 605746156 /nfs/dbraw/zinc/74/61/56/605746156.db2.gz RPPOVGQDBAMLTD-ZWNOBZJWSA-N 0 1 322.365 0.730 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@]2(C)CCCO2)o1 ZINC000820203381 945378233 /nfs/dbraw/zinc/37/82/33/945378233.db2.gz SVRLXIFDDAKFKI-ZDUSSCGKSA-N 0 1 321.341 0.990 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CC[C@@H](C)O2)o1 ZINC000820675706 945519648 /nfs/dbraw/zinc/51/96/48/945519648.db2.gz KIZHOSPWBOYPDC-HTQZYQBOSA-N 0 1 321.341 0.989 20 50 DCGDMN O=C([O-])c1ccc[nH]c1=NNC(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC001594781610 953634347 /nfs/dbraw/zinc/63/43/47/953634347.db2.gz GAUZZNWDFDKYBO-VIFPVBQESA-N 0 1 305.338 0.643 20 50 DCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1cccc(CCC(=O)[O-])c1 ZINC001604057648 974590234 /nfs/dbraw/zinc/59/02/34/974590234.db2.gz LJRWZTXTFLHGHV-UHFFFAOYSA-N 0 1 308.338 0.418 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+](C)[C@H]1CCN(C(=O)[O-])C1 ZINC000824170606 603536215 /nfs/dbraw/zinc/53/62/15/603536215.db2.gz QFAJBNIQPUOUQO-MNOVXSKESA-N 0 1 314.386 0.253 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](C)[C@H]1CCN(C(=O)[O-])C1 ZINC000824170606 603536217 /nfs/dbraw/zinc/53/62/17/603536217.db2.gz QFAJBNIQPUOUQO-MNOVXSKESA-N 0 1 314.386 0.253 20 50 DCGDMN O=C([O-])NCC(=O)NNC(=O)[C@H]1CC[N@H+](C2CCCCC2)C1 ZINC000834200157 605453636 /nfs/dbraw/zinc/45/36/36/605453636.db2.gz DPPLKLJMQMZREO-JTQLQIEISA-N 0 1 312.370 0.056 20 50 DCGDMN C[C@@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)c2cccs2)C1 ZINC000062935651 948966591 /nfs/dbraw/zinc/96/65/91/948966591.db2.gz OZWPILANIODKRI-CYBMUJFWSA-N 0 1 311.363 0.306 20 50 DCGDMN CC[C@@]1(C(=O)[O-])CCC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C1 ZINC001589605086 949238654 /nfs/dbraw/zinc/23/86/54/949238654.db2.gz JPFNOXUCKRRLCN-OAHLLOKOSA-N 0 1 313.398 0.757 20 50 DCGDMN O=C([O-])C[C@@H]1CCCC[N@H+]1CC(=O)NNC(=O)c1ccccc1 ZINC000321102319 951011118 /nfs/dbraw/zinc/01/11/18/951011118.db2.gz XBLNEMNTMMVHPY-ZDUSSCGKSA-N 0 1 319.361 0.777 20 50 DCGDMN Cn1ncc(C(=O)[O-])c1C[N@@H+]1C[C@@H]2[C@@H](Br)[C@@H]2C1 ZINC001594580663 955963337 /nfs/dbraw/zinc/96/33/37/955963337.db2.gz AZSFMZYLAFXUCE-MBTKJCJQSA-N 0 1 300.156 0.943 20 50 DCGDMN Cn1ncc(C(=O)[O-])c1C[N@H+]1C[C@@H]2[C@@H](Br)[C@@H]2C1 ZINC001594580663 955963328 /nfs/dbraw/zinc/96/33/28/955963328.db2.gz AZSFMZYLAFXUCE-MBTKJCJQSA-N 0 1 300.156 0.943 20 50 DCGDMN C[NH+]1CCN(C(=O)NNC(=O)c2ccc(C(=O)[O-])cc2F)CC1 ZINC001598606334 993666636 /nfs/dbraw/zinc/66/66/36/993666636.db2.gz ADNLCDQMYCKZHN-UHFFFAOYSA-N 0 1 324.312 0.126 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[NH+]1CCC(CCC(=O)[O-])CC1 ZINC000826134984 601844505 /nfs/dbraw/zinc/84/45/05/601844505.db2.gz NFDWEMYCBNLKDG-UHFFFAOYSA-N 0 1 313.398 0.757 20 50 DCGDMN C[C@@H]1C[N@@H+](C2CC2)CC1=NNC(=O)NC1CCN(C(=O)[O-])CC1 ZINC000826047883 603486984 /nfs/dbraw/zinc/48/69/84/603486984.db2.gz GGIYVOYXYWOXQR-SNVBAGLBSA-N 0 1 323.397 0.898 20 50 DCGDMN C[C@@H]1C[N@H+](C2CC2)CC1=NNC(=O)NC1CCN(C(=O)[O-])CC1 ZINC000826047883 603486985 /nfs/dbraw/zinc/48/69/85/603486985.db2.gz GGIYVOYXYWOXQR-SNVBAGLBSA-N 0 1 323.397 0.898 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+](C)CCCNC(=O)[O-])c1 ZINC000830466123 603563466 /nfs/dbraw/zinc/56/34/66/603563466.db2.gz SNGNOYJVTQUEGX-UHFFFAOYSA-N 0 1 322.365 0.346 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+](C)CCCNC(=O)[O-])c1 ZINC000830466123 603563467 /nfs/dbraw/zinc/56/34/67/603563467.db2.gz SNGNOYJVTQUEGX-UHFFFAOYSA-N 0 1 322.365 0.346 20 50 DCGDMN Cc1ncsc1C(=O)NNC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000822481703 946100945 /nfs/dbraw/zinc/10/09/45/946100945.db2.gz BUPDSBWQFIDYRR-UHFFFAOYSA-N 0 1 318.322 0.035 20 50 DCGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2)CC[C@@H]1C(=O)[O-] ZINC000323669553 951050640 /nfs/dbraw/zinc/05/06/40/951050640.db2.gz NRERNWQHRRPTJZ-AAEUAGOBSA-N 0 1 319.361 0.490 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CC[C@@H](C(=O)[O-])C2)c1 ZINC000818939373 955427179 /nfs/dbraw/zinc/42/71/79/955427179.db2.gz WMIAJFGHXWIMPB-GFCCVEGCSA-N 0 1 305.334 0.163 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@@H](C(=O)[O-])C2)c1 ZINC000818939373 955427183 /nfs/dbraw/zinc/42/71/83/955427183.db2.gz WMIAJFGHXWIMPB-GFCCVEGCSA-N 0 1 305.334 0.163 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@H+](CCC(=O)[O-])C(C)C)cc1 ZINC000738513331 978550576 /nfs/dbraw/zinc/55/05/76/978550576.db2.gz JOFWONQZYZXEBW-UHFFFAOYSA-N 0 1 321.377 0.941 20 50 DCGDMN CCC(=O)NNC(=O)[C@@H](C)[N@H+]1C[C@@H]2CCCC[C@]2(C(=O)[O-])C1 ZINC001594712594 987178022 /nfs/dbraw/zinc/17/80/22/987178022.db2.gz UDRHUGVMYQOBRL-ZETOZRRWSA-N 0 1 311.382 0.509 20 50 DCGDMN CN1CC[N@@H+](C)CC(C(=O)NNc2cccc(C(=O)[O-])c2F)C1 ZINC001598613994 993842852 /nfs/dbraw/zinc/84/28/52/993842852.db2.gz INEVMBAVJUFUAD-UHFFFAOYSA-N 0 1 324.356 0.460 20 50 DCGDMN C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C[C@H]1C(=O)[O-] ZINC000828441646 601532686 /nfs/dbraw/zinc/53/26/86/601532686.db2.gz RMRITOYKGFHAJW-BXKDBHETSA-N 0 1 323.324 0.239 20 50 DCGDMN Cc1cccc(C(=O)NNC(=O)C[N@H+]2CC[C@@](C)(C(=O)[O-])C2)c1 ZINC000832962978 601915048 /nfs/dbraw/zinc/91/50/48/601915048.db2.gz IOMHOTWNPMDBEN-MRXNPFEDSA-N 0 1 319.361 0.553 20 50 DCGDMN C[C@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)c2ccc(F)cc2)C1 ZINC000828024563 601950630 /nfs/dbraw/zinc/95/06/30/601950630.db2.gz RYNANIFNJYOULC-HNNXBMFYSA-N 0 1 323.324 0.383 20 50 DCGDMN O=C(NN=c1ncc(F)c[nH]1)c1ccc(-c2nn[nH]n2)cc1 ZINC000826449871 608038247 /nfs/dbraw/zinc/03/82/47/608038247.db2.gz MXCWPXWSJVVOJX-UHFFFAOYSA-N 0 1 300.257 0.553 20 50 DCGDMN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1n[nH]cc1[N+](=O)[O-] ZINC000826447690 608200511 /nfs/dbraw/zinc/20/05/11/608200511.db2.gz RSMIPYVERQZTJE-UHFFFAOYSA-N 0 1 315.253 0.255 20 50 DCGDMN Cc1cc(C(=O)NNC(=O)c2sccc2-c2nn[nH]n2)[nH]n1 ZINC000822176582 945972010 /nfs/dbraw/zinc/97/20/10/945972010.db2.gz LMVFFOSCYJHZQB-UHFFFAOYSA-N 0 1 318.322 0.035 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC001603003128 972053264 /nfs/dbraw/zinc/05/32/64/972053264.db2.gz XUHJOBCAKJZQOM-WOPDTQHZSA-N 0 1 313.398 0.611 20 50 DCGDMN Cc1[nH+]cc2n1C[C@H](C(=O)NN=c1[nH]cccc1C(=O)[O-])CC2 ZINC001594469978 959551014 /nfs/dbraw/zinc/55/10/14/959551014.db2.gz XTEMOPWTTVLJNX-SNVBAGLBSA-N 0 1 315.333 0.990 20 50 DCGDMN C[C@@H]1CN2CC[N@H+]1C[C@H]2C(=O)NNc1ccc(C(=O)[O-])cc1F ZINC001594584777 986468629 /nfs/dbraw/zinc/46/86/29/986468629.db2.gz MOYJOBPJBSHSKR-RNCFNFMXSA-N 0 1 322.340 0.355 20 50 DCGDMN C[NH+]1CCN(C(=O)NN=C2CCCn3nc(C(=O)[O-])cc32)CC1 ZINC001598609927 993749435 /nfs/dbraw/zinc/74/94/35/993749435.db2.gz OAKUKIZWQAOSLM-UHFFFAOYSA-N 0 1 320.353 0.036 20 50 DCGDMN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2C[C@H](C)[C@H](C(=O)[O-])C2)cc1 ZINC000832912120 601523676 /nfs/dbraw/zinc/52/36/76/601523676.db2.gz VEAIKMTZFGRBAD-WCQYABFASA-N 0 1 319.361 0.409 20 50 DCGDMN C[C@H](C(=O)NNC(=O)C[NH+](C)C)[C@H](NC(=O)[O-])c1ccccc1 ZINC000823705136 603558299 /nfs/dbraw/zinc/55/82/99/603558299.db2.gz USDPWNHYZFVMCT-GWCFXTLKSA-N 0 1 322.365 0.340 20 50 DCGDMN C[N@@H+](CC(=O)NNC(=O)C1CC1)C1CCC(NC(=O)[O-])CC1 ZINC000828107723 603834764 /nfs/dbraw/zinc/83/47/64/603834764.db2.gz CEMDRGFKYNFJCS-UHFFFAOYSA-N 0 1 312.370 0.054 20 50 DCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cocn2)o1 ZINC000735940120 944725273 /nfs/dbraw/zinc/72/52/73/944725273.db2.gz WFUNFFHVBGBZIF-UHFFFAOYSA-N 0 1 304.270 0.723 20 50 DCGDMN CCC[C@@](C)(O)C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000821009333 945611828 /nfs/dbraw/zinc/61/18/28/945611828.db2.gz OYARBPLEWUXNHB-CYBMUJFWSA-N 0 1 323.357 0.972 20 50 DCGDMN CCC[C@](C)(O)C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000821009335 945612318 /nfs/dbraw/zinc/61/23/18/945612318.db2.gz OYARBPLEWUXNHB-ZDUSSCGKSA-N 0 1 323.357 0.972 20 50 DCGDMN C[C@@H](C(=O)[O-])c1ccc(NC(=O)NNC(=O)C[NH+](C)C)cc1 ZINC001589511702 987142149 /nfs/dbraw/zinc/14/21/49/987142149.db2.gz GFJJZNBISJRBDY-SECBINFHSA-N 0 1 308.338 0.589 20 50 DCGDMN CCC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@@H]2CCCC[C@]2(C(=O)[O-])C1 ZINC001594712593 987177830 /nfs/dbraw/zinc/17/78/30/987177830.db2.gz UDRHUGVMYQOBRL-PGUXBMHVSA-N 0 1 311.382 0.509 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-] ZINC001589693432 987766054 /nfs/dbraw/zinc/76/60/54/987766054.db2.gz NGJPPNLCLLEEDQ-UMNHJUIQSA-N 0 1 311.382 0.365 20 50 DCGDMN C[NH+]1CCN(C(=O)NNC(=O)c2ccc(C(=O)[O-])s2)CC1 ZINC001598610298 993756250 /nfs/dbraw/zinc/75/62/50/993756250.db2.gz PKUHSPVSIDQPHS-UHFFFAOYSA-N 0 1 312.351 0.048 20 50 DCGDMN CN1CC[N@@H+](C)CC(C(=O)NNc2ccc(F)c(C(=O)[O-])c2)C1 ZINC001598615541 993873799 /nfs/dbraw/zinc/87/37/99/993873799.db2.gz YMRFUIVSALXQJV-UHFFFAOYSA-N 0 1 324.356 0.460 20 50 DCGDMN CN(C[C@H]1CC[N@H+](CC(=O)NNC(=O)C(C)(C)C)C1)C(=O)[O-] ZINC000828259996 603557114 /nfs/dbraw/zinc/55/71/14/603557114.db2.gz PVTMKORGWVRNDU-SNVBAGLBSA-N 0 1 314.386 0.112 20 50 DCGDMN CN(C[C@H]1CC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C1)C(=O)[O-] ZINC000828259996 603557117 /nfs/dbraw/zinc/55/71/17/603557117.db2.gz PVTMKORGWVRNDU-SNVBAGLBSA-N 0 1 314.386 0.112 20 50 DCGDMN C[C@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@@H]1C[N@H+](C)CCO1 ZINC000833521734 605746586 /nfs/dbraw/zinc/74/65/86/605746586.db2.gz RPPOVGQDBAMLTD-GWCFXTLKSA-N 0 1 322.365 0.730 20 50 DCGDMN C[C@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@@H]1C[N@@H+](C)CCO1 ZINC000833521734 605746587 /nfs/dbraw/zinc/74/65/87/605746587.db2.gz RPPOVGQDBAMLTD-GWCFXTLKSA-N 0 1 322.365 0.730 20 50 DCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)N(C)[C@@H](CO)C(C)(C)C ZINC000134416034 667539296 /nfs/dbraw/zinc/53/92/96/667539296.db2.gz IAOYEZCDRKZEIW-RYUDHWBXSA-N 0 1 301.431 0.907 20 50 DCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)[O-] ZINC001602959517 971944416 /nfs/dbraw/zinc/94/44/16/971944416.db2.gz XAFLZGAKVARRLJ-TUAOUCFPSA-N 0 1 311.382 0.508 20 50 DCGDMN Cc1cc(CC(=O)NN=C2CC[NH+](CCCC(=O)[O-])CC2)[nH]n1 ZINC000738380338 978531272 /nfs/dbraw/zinc/53/12/72/978531272.db2.gz ZAXOCHGWTJSWTC-UHFFFAOYSA-N 0 1 321.381 0.693 20 50 DCGDMN C[C@@H](C(=O)NNc1cccc(C(=O)[O-])c1F)N1CC[NH+](C)CC1 ZINC001589423634 986681866 /nfs/dbraw/zinc/68/18/66/986681866.db2.gz OLKXNGFAULJFQR-JTQLQIEISA-N 0 1 324.356 0.603 20 50 DCGDMN C[NH+]1CCN(CC(=O)NNc2ccc(CC(=O)[O-])cc2)CC1 ZINC001598615138 993865647 /nfs/dbraw/zinc/86/56/47/993865647.db2.gz HWTVIWPAHWPKHC-UHFFFAOYSA-N 0 1 306.366 0.004 20 50 DCGDMN CCN(CC(=O)NNc1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000825395340 607570714 /nfs/dbraw/zinc/57/07/14/607570714.db2.gz NURYYHKDJBNQFA-UHFFFAOYSA-N 0 1 301.354 0.794 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@@H](CNC(=O)[O-])C1 ZINC000823754401 603550678 /nfs/dbraw/zinc/55/06/78/603550678.db2.gz KALFAMOXXLBSBX-JTQLQIEISA-N 0 1 314.386 0.160 20 50 DCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCC[C@@H](CNC(=O)[O-])C1 ZINC000823754401 603550682 /nfs/dbraw/zinc/55/06/82/603550682.db2.gz KALFAMOXXLBSBX-JTQLQIEISA-N 0 1 314.386 0.160 20 50 DCGDMN COCC[N@H+]1CC[C@H](NC(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC000833724133 605744839 /nfs/dbraw/zinc/74/48/39/605744839.db2.gz HIMNOUJOZNTUOS-ZDUSSCGKSA-N 0 1 322.365 0.732 20 50 DCGDMN O=C([O-])N1CCC(NC(=O)NN=C2CC[N@H+]3CCC[C@@H]23)CC1 ZINC000834045246 606006426 /nfs/dbraw/zinc/00/64/26/606006426.db2.gz NIOIIIHDPBNREM-LBPRGKRZSA-N 0 1 309.370 0.652 20 50 DCGDMN COc1cccc(NNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)n1 ZINC000826217085 609174333 /nfs/dbraw/zinc/17/43/33/609174333.db2.gz YMDFJYAPJLVQQL-UHFFFAOYSA-N 0 1 300.282 0.355 20 50 DCGDMN COCC1(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CC1 ZINC000826152505 609450373 /nfs/dbraw/zinc/45/03/73/609450373.db2.gz BPEADIDJAMSHGT-UHFFFAOYSA-N 0 1 321.341 0.848 20 50 DCGDMN