smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOC[C@H](O)C[N@@H+](CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207429 121259790 /nfs/dbraw/zinc/25/97/90/121259790.db2.gz SDRDOFBLWUPZPX-CQSZACIVSA-N 1 2 423.535 2.244 50 30 HEEALO C=CCOC[C@H](O)C[N@H+](CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207429 121259794 /nfs/dbraw/zinc/25/97/94/121259794.db2.gz SDRDOFBLWUPZPX-CQSZACIVSA-N 1 2 423.535 2.244 50 30 HEEALO Cc1cc(O)c(CN2CC[NH+](CCO)CC2)c2c1C(=O)/C(=C/c1cccs1)O2 ZINC000020591190 525314470 /nfs/dbraw/zinc/31/44/70/525314470.db2.gz RAQKZANCTCEKAS-PDGQHHTCSA-N 1 2 400.500 2.488 50 30 HEEALO N#CCCN(CC[NH+]1CCOCC1)CC(=O)Nc1ccc(Br)cc1F ZINC000096981220 558987185 /nfs/dbraw/zinc/98/71/85/558987185.db2.gz YADXKVUUDIETIU-UHFFFAOYSA-N 1 2 413.291 2.075 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1 ZINC000102514444 560815353 /nfs/dbraw/zinc/81/53/53/560815353.db2.gz SLNLYZOHXRQTEY-SELCWUDQSA-N 1 2 413.499 2.287 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1)c1ccccc1 ZINC000102731834 560822440 /nfs/dbraw/zinc/82/24/40/560822440.db2.gz PWULDWCXTVJZBW-NHFXJNLRSA-N 1 2 407.470 2.226 50 30 HEEALO Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000104216132 560849496 /nfs/dbraw/zinc/84/94/96/560849496.db2.gz SJWSTBBPJVWAPZ-GHNGSUTGSA-N 1 2 400.431 2.325 50 30 HEEALO COC(=O)c1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2C)cc1 ZINC000046133646 568429653 /nfs/dbraw/zinc/42/96/53/568429653.db2.gz WEYVQBUYWJMRHA-UHFFFAOYSA-N 1 2 424.501 2.312 50 30 HEEALO C=CC[NH+]1CCN(C(=O)c2cccc(CN3CCN(C(=O)c4ccco4)CC3)c2)CC1 ZINC000096281089 568718389 /nfs/dbraw/zinc/71/83/89/568718389.db2.gz FFQQYFQKCGLSKY-UHFFFAOYSA-N 1 2 422.529 2.181 50 30 HEEALO C=CC[N@@H+](Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1 ZINC000019595538 569018200 /nfs/dbraw/zinc/01/82/00/569018200.db2.gz VVGXSAUNFMQEDZ-INIZCTEOSA-N 1 2 421.519 2.278 50 30 HEEALO C=CC[N@H+](Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1 ZINC000019595538 569018201 /nfs/dbraw/zinc/01/82/01/569018201.db2.gz VVGXSAUNFMQEDZ-INIZCTEOSA-N 1 2 421.519 2.278 50 30 HEEALO CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006659763 569083995 /nfs/dbraw/zinc/08/39/95/569083995.db2.gz RLYRUBBDTUORIQ-VXAPJYQHSA-N 1 2 406.533 2.048 50 30 HEEALO C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2c(F)cccc2Cl)n(C)c1=O ZINC000008706261 571103954 /nfs/dbraw/zinc/10/39/54/571103954.db2.gz DSKSMHSJNJEWFK-UHFFFAOYSA-N 1 2 416.844 2.271 50 30 HEEALO CCOC(=O)c1nn(-c2ccccc2)cc1CN(CCC#N)CC[NH+]1CCOCC1 ZINC000095982217 568675325 /nfs/dbraw/zinc/67/53/25/568675325.db2.gz IMXLWUADFGEFQU-UHFFFAOYSA-N 1 2 411.506 2.097 50 30 HEEALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(CCC#N)CC3)CC2)nc[nH+]1 ZINC000065274200 569214903 /nfs/dbraw/zinc/21/49/03/569214903.db2.gz GMFQVSVVWZZABD-UHFFFAOYSA-N 1 2 413.570 2.353 50 30 HEEALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(CCC#N)CC3)CC2)[nH+]cn1 ZINC000065274200 569214905 /nfs/dbraw/zinc/21/49/05/569214905.db2.gz GMFQVSVVWZZABD-UHFFFAOYSA-N 1 2 413.570 2.353 50 30 HEEALO C=CCNC(=O)NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1 ZINC000009877384 571289234 /nfs/dbraw/zinc/28/92/34/571289234.db2.gz JARLUKCEQOEWOP-UHFFFAOYSA-N 1 2 414.535 2.357 50 30 HEEALO COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(C[NH+]2CCOCC2)c(C)s1 ZINC000019932362 558310772 /nfs/dbraw/zinc/31/07/72/558310772.db2.gz NDQKTKCDTSCYSB-SFHVURJKSA-N 1 2 418.515 2.353 50 30 HEEALO Cc1cn2cc(CNC(=O)c3ccc(C[N@@H+]4CCC[C@@H](C#N)C4)[nH]c3=O)nc2s1 ZINC000077287419 559000532 /nfs/dbraw/zinc/00/05/32/559000532.db2.gz LPSHSUUFLLJEHN-AWEZNQCLSA-N 1 2 410.503 2.058 50 30 HEEALO Cc1cn2cc(CNC(=O)c3ccc(C[N@H+]4CCC[C@@H](C#N)C4)[nH]c3=O)nc2s1 ZINC000077287419 559000534 /nfs/dbraw/zinc/00/05/34/559000534.db2.gz LPSHSUUFLLJEHN-AWEZNQCLSA-N 1 2 410.503 2.058 50 30 HEEALO Cc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCC[NH+]1CCOCC1 ZINC000046133619 568429704 /nfs/dbraw/zinc/42/97/04/568429704.db2.gz HQIDARXBFVMLFV-UHFFFAOYSA-N 1 2 410.474 2.254 50 30 HEEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000046134856 568430055 /nfs/dbraw/zinc/43/00/55/568430055.db2.gz KXCIDAIVIXUUSN-UHFFFAOYSA-N 1 2 414.437 2.085 50 30 HEEALO COCCN=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)c1n[nH]c3ccccc31)C2 ZINC000096309868 568724212 /nfs/dbraw/zinc/72/42/12/568724212.db2.gz HAZLIPSQLHBXTG-QHCPKHFHSA-N 1 2 418.501 2.408 50 30 biogenic HEEALO C=C(C)CN1[NH+]=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008706143 571103506 /nfs/dbraw/zinc/10/35/06/571103506.db2.gz SQOJORZOGFAORD-AWEZNQCLSA-N 1 2 410.453 2.417 50 30 HEEALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@H]2CCCCC[C@H]2S1 ZINC000041127875 526379476 /nfs/dbraw/zinc/37/94/76/526379476.db2.gz AGTRKEAIPDBKHA-DLBZAZTESA-N 1 2 415.563 2.431 50 30 HEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000013721657 558858948 /nfs/dbraw/zinc/85/89/48/558858948.db2.gz YTPPOJQMBRBIEL-HXUWFJFHSA-N 1 2 424.501 2.327 50 30 HEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000102752908 560825766 /nfs/dbraw/zinc/82/57/66/560825766.db2.gz IQBJXOHNGCTDKL-NHFXJNLRSA-N 1 2 424.501 2.171 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1)c1ccccc1 ZINC000102883373 560833943 /nfs/dbraw/zinc/83/39/43/560833943.db2.gz YETKQNNQYNZZNB-YDJIHCHBSA-N 1 2 407.470 2.226 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cc1 ZINC000046874020 560878547 /nfs/dbraw/zinc/87/85/47/560878547.db2.gz BEEWUOGIDUUAOU-OAQYLSRUSA-N 1 2 409.534 2.130 50 30 HEEALO COC(=O)c1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(C)c2)cc1 ZINC000046134199 568429877 /nfs/dbraw/zinc/42/98/77/568429877.db2.gz BJXFPLANLYEDIE-UHFFFAOYSA-N 1 2 424.501 2.312 50 30 HEEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(F)cc2)c1 ZINC000046134884 568430070 /nfs/dbraw/zinc/43/00/70/568430070.db2.gz DAAFUSILFPRDIA-UHFFFAOYSA-N 1 2 400.454 2.364 50 30 HEEALO C=CCNS(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000021929989 518957677 /nfs/dbraw/zinc/95/76/77/518957677.db2.gz QDBFDAALXJATFT-UHFFFAOYSA-N 1 2 405.545 2.170 50 30 HEEALO Cc1cc(N2CC[NH+](CC(=O)N3CCCC3)CC2)n2c3ccccc3nc2c1C#N ZINC000023042844 558992794 /nfs/dbraw/zinc/99/27/94/558992794.db2.gz IZSUDZCFBRMKIB-UHFFFAOYSA-N 1 2 402.502 2.412 50 30 HEEALO CC(=O)Nc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)c1 ZINC000046133485 568429523 /nfs/dbraw/zinc/42/95/23/568429523.db2.gz KWUQKXAIZJUCJG-UHFFFAOYSA-N 1 2 409.490 2.175 50 30 HEEALO COc1ccc([C@H](NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c2[nH+]ccn2C)cc1 ZINC000012541121 568848349 /nfs/dbraw/zinc/84/83/49/568848349.db2.gz SNBDKIVMXWFNKY-NRFANRHFSA-N 1 2 419.485 2.444 50 30 HEEALO CN(C)/C=N/C(=O)NCC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000003116675 568856595 /nfs/dbraw/zinc/85/65/95/568856595.db2.gz AKLKUBYJSMQFAD-FOKLQQMPSA-N 1 2 406.840 2.175 50 30 HEEALO Cc1nc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000006764258 132315298 /nfs/dbraw/zinc/31/52/98/132315298.db2.gz CQXRBPKVBYZZKR-UHFFFAOYSA-N 1 2 411.550 2.248 50 30 HEEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)cc1 ZINC000020590151 523419852 /nfs/dbraw/zinc/41/98/52/523419852.db2.gz AQDXZIWWJRVFSF-STZFKDTASA-N 1 2 424.497 2.435 50 30 HEEALO O=C(CCCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@@H]2CCCC[C@@H]2S1 ZINC000041127878 526414996 /nfs/dbraw/zinc/41/49/96/526414996.db2.gz NUMJHCWRCCFVMK-SJORKVTESA-N 1 2 415.563 2.431 50 30 HEEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Br)cc1 ZINC000006014794 557684204 /nfs/dbraw/zinc/68/42/04/557684204.db2.gz QNUFLTQQGBEYHU-QGZVFWFLSA-N 1 2 423.307 2.456 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1 ZINC000006813627 557724540 /nfs/dbraw/zinc/72/45/40/557724540.db2.gz MVCAKCNQEPVPTN-SFHVURJKSA-N 1 2 413.499 2.444 50 30 HEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(O)c1 ZINC000020065557 558330308 /nfs/dbraw/zinc/33/03/08/558330308.db2.gz YRMKDUIOLOPHCN-IBGZPJMESA-N 1 2 412.442 2.286 50 30 HEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(O)c1 ZINC000020065555 558330370 /nfs/dbraw/zinc/33/03/70/558330370.db2.gz YRMKDUIOLOPHCN-LJQANCHMSA-N 1 2 412.442 2.286 50 30 HEEALO Cc1cc(NC(=O)CN(CCC#N)CC[NH+]2CCOCC2)ccc1Br ZINC000096971303 558987044 /nfs/dbraw/zinc/98/70/44/558987044.db2.gz SZPCCOUYKCMGRG-UHFFFAOYSA-N 1 2 409.328 2.244 50 30 HEEALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)CC1 ZINC000067602161 558987908 /nfs/dbraw/zinc/98/79/08/558987908.db2.gz WJTHPLWBSSESBN-UHFFFAOYSA-N 1 2 412.515 2.082 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1 ZINC000102738088 560824628 /nfs/dbraw/zinc/82/46/28/560824628.db2.gz WAWWNPWGKKUJOX-WOOAAIBNSA-N 1 2 420.473 2.140 50 30 HEEALO COc1ccc(NC(=NC(=O)c2cccc(OC)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046134358 568429846 /nfs/dbraw/zinc/42/98/46/568429846.db2.gz ATQBBFYJALTFJL-UHFFFAOYSA-N 1 2 412.490 2.234 50 30 HEEALO N#CCCN1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)[nH+]cn3)CC2)CC1 ZINC000065274145 569214916 /nfs/dbraw/zinc/21/49/16/569214916.db2.gz HGDHCBJKFHRSEB-UHFFFAOYSA-N 1 2 411.554 2.105 50 30 HEEALO N#CCCN1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)nc[nH+]3)CC2)CC1 ZINC000065274145 569214917 /nfs/dbraw/zinc/21/49/17/569214917.db2.gz HGDHCBJKFHRSEB-UHFFFAOYSA-N 1 2 411.554 2.105 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1 ZINC000008738459 571110328 /nfs/dbraw/zinc/11/03/28/571110328.db2.gz UILNHCLMQBDMRD-GROYHEBESA-N 1 2 402.472 2.485 50 30 HEEALO C=C(C)COc1ccc2c(C)c(CCC(=O)NCC[NH+]3CCOCC3)c(=O)oc2c1 ZINC000020589711 518614799 /nfs/dbraw/zinc/61/47/99/518614799.db2.gz DHXAVWIWCHLBAJ-UHFFFAOYSA-N 1 2 414.502 2.437 50 30 HEEALO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207180 518716511 /nfs/dbraw/zinc/71/65/11/518716511.db2.gz XGGJUFZDPTZKDN-CQSZACIVSA-N 1 2 423.535 2.245 50 30 HEEALO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207180 518716518 /nfs/dbraw/zinc/71/65/18/518716518.db2.gz XGGJUFZDPTZKDN-CQSZACIVSA-N 1 2 423.535 2.245 50 30 HEEALO C=CC[N@@H+](Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1 ZINC000020535413 518791243 /nfs/dbraw/zinc/79/12/43/518791243.db2.gz IZFLDLQWSOVJFZ-QGZVFWFLSA-N 1 2 403.504 2.033 50 30 HEEALO C=CC[N@H+](Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1 ZINC000020535413 518791255 /nfs/dbraw/zinc/79/12/55/518791255.db2.gz IZFLDLQWSOVJFZ-QGZVFWFLSA-N 1 2 403.504 2.033 50 30 HEEALO C=CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036254677 518926653 /nfs/dbraw/zinc/92/66/53/518926653.db2.gz IQRBIUXHSQGMGF-IBGZPJMESA-N 1 2 400.479 2.214 50 30 HEEALO C[C@@H](NC(=O)CON=C(N)C[NH+]1CCN(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000040149499 525115549 /nfs/dbraw/zinc/11/55/49/525115549.db2.gz WFPRUPFFPNSDRK-QGZVFWFLSA-N 1 2 413.497 2.114 50 30 HEEALO O=C(CCCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@H]2CCCC[C@H]2S1 ZINC000041127886 526415330 /nfs/dbraw/zinc/41/53/30/526415330.db2.gz NUMJHCWRCCFVMK-DLBZAZTESA-N 1 2 415.563 2.431 50 30 HEEALO CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cc[nH+]cc3)cc2)[C@H]1C(=O)NO ZINC000000580328 558828025 /nfs/dbraw/zinc/82/80/25/558828025.db2.gz YKPYIPVDTNNYCN-INIZCTEOSA-N 1 2 423.516 2.264 50 30 investigational HEEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1 ZINC000101094188 560784681 /nfs/dbraw/zinc/78/46/81/560784681.db2.gz OLDDNPVCUXGNBD-QQUYBBDPSA-N 1 2 423.469 2.375 50 30 HEEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)o1 ZINC000102891524 560833117 /nfs/dbraw/zinc/83/31/17/560833117.db2.gz NIPSMKJHVPTSQT-LFVOPCPISA-N 1 2 411.458 2.127 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1)c1ccccc1 ZINC000104235775 560849894 /nfs/dbraw/zinc/84/98/94/560849894.db2.gz YFZIWIOKUQTTJK-YDJIHCHBSA-N 1 2 407.470 2.226 50 30 HEEALO O=C(C[N@@H+]1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000082055802 568819119 /nfs/dbraw/zinc/81/91/19/568819119.db2.gz ZNAYDWWOCBEVSG-UHFFFAOYSA-N 1 2 415.515 2.354 50 30 HEEALO O=C(C[N@H+]1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000082055802 568819120 /nfs/dbraw/zinc/81/91/20/568819120.db2.gz ZNAYDWWOCBEVSG-UHFFFAOYSA-N 1 2 415.515 2.354 50 30 HEEALO NS(=O)(=O)c1ccc(NC(=[NH2+])S[C@@H]2SC(=O)N(c3ccccc3)C2=O)cc1 ZINC000006133845 569014174 /nfs/dbraw/zinc/01/41/74/569014174.db2.gz RCYQIVOHNPRPLU-CQSZACIVSA-N 1 2 422.513 2.240 50 30 HEEALO C=CCOc1ccc(C[N@@H+](C)CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 ZINC000006979061 569192588 /nfs/dbraw/zinc/19/25/88/569192588.db2.gz JQZXIRUDNGOPQD-UHFFFAOYSA-N 1 2 414.506 2.215 50 30 HEEALO C=CCOc1ccc(C[N@H+](C)CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 ZINC000006979061 569192589 /nfs/dbraw/zinc/19/25/89/569192589.db2.gz JQZXIRUDNGOPQD-UHFFFAOYSA-N 1 2 414.506 2.215 50 30 HEEALO N#CCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000025425361 526441902 /nfs/dbraw/zinc/44/19/02/526441902.db2.gz ZDOIMHJYAOZSRG-UHFFFAOYSA-N 1 2 406.442 2.225 50 30 HEEALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022807709 557825245 /nfs/dbraw/zinc/82/52/45/557825245.db2.gz UCQDPMABDKJKAB-SFHVURJKSA-N 1 2 417.513 2.440 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1)c1ccccc1 ZINC000013553088 558539838 /nfs/dbraw/zinc/53/98/38/558539838.db2.gz VYIKRUGGNLLWTA-HXUWFJFHSA-N 1 2 407.470 2.382 50 30 HEEALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000004601732 558842405 /nfs/dbraw/zinc/84/24/05/558842405.db2.gz LAPCXENJAVMUJE-LBPRGKRZSA-N 1 2 403.489 2.051 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)CC2)cc1 ZINC000023437958 559174330 /nfs/dbraw/zinc/17/43/30/559174330.db2.gz QTBDQCKZHOLNKK-LJQANCHMSA-N 1 2 406.461 2.395 50 30 HEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(O)cc1 ZINC000018204046 560784063 /nfs/dbraw/zinc/78/40/63/560784063.db2.gz RIGUPDWDEJNTGJ-LJQANCHMSA-N 1 2 412.442 2.286 50 30 HEEALO Cc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)c1 ZINC000046134158 568429850 /nfs/dbraw/zinc/42/98/50/568429850.db2.gz JRTDDZONWHVDNJ-UHFFFAOYSA-N 1 2 410.474 2.254 50 30 HEEALO Cc1c(C#N)c2nc3ccccc3n2c(N2CCOCC2)c1CC[NH+]1CCOCC1 ZINC000020431972 568606725 /nfs/dbraw/zinc/60/67/25/568606725.db2.gz KWJOJQVAUAZFNS-UHFFFAOYSA-N 1 2 405.502 2.379 50 30 HEEALO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCN(C(C)=O)CC1)C2 ZINC000014543125 569002950 /nfs/dbraw/zinc/00/29/50/569002950.db2.gz ZGRYCBBLKTWCRX-IBGZPJMESA-N 1 2 413.566 2.107 50 30 HEEALO NS(=O)(=O)c1ccc(NC(=[NH2+])S[C@H]2SC(=O)N(c3ccccc3)C2=O)cc1 ZINC000006133844 569014179 /nfs/dbraw/zinc/01/41/79/569014179.db2.gz RCYQIVOHNPRPLU-AWEZNQCLSA-N 1 2 422.513 2.240 50 30 HEEALO CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006659765 569083874 /nfs/dbraw/zinc/08/38/74/569083874.db2.gz RLYRUBBDTUORIQ-SKOAFDGASA-N 1 2 406.533 2.048 50 30 HEEALO Cc1[nH+]c2c(n1CCO)CC[C@H](NC(=O)CCCn1nnc(-c3ccccc3)n1)C2 ZINC000328591674 569415165 /nfs/dbraw/zinc/41/51/65/569415165.db2.gz LTNCVHCLHMGXAK-KRWDZBQOSA-N 1 2 409.494 2.132 50 30 HEEALO C#CC[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCc2ccccc21 ZINC000047406035 518254972 /nfs/dbraw/zinc/25/49/72/518254972.db2.gz TXFOIYCBWFVCRG-NRFANRHFSA-N 1 2 411.527 2.498 50 30 HEEALO C#CC[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCc2ccccc21 ZINC000047406035 518254979 /nfs/dbraw/zinc/25/49/79/518254979.db2.gz TXFOIYCBWFVCRG-NRFANRHFSA-N 1 2 411.527 2.498 50 30 HEEALO C=CCNC(=S)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000021487125 518949614 /nfs/dbraw/zinc/94/96/14/518949614.db2.gz QZAQMYVXMDUHLS-UHFFFAOYSA-N 1 2 408.527 2.114 50 30 HEEALO N#Cc1ccc(NC(=O)CC[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000031598028 526648886 /nfs/dbraw/zinc/64/88/86/526648886.db2.gz JKRZOCRLCPGVCO-UHFFFAOYSA-N 1 2 412.515 2.034 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1 ZINC000008744250 557804274 /nfs/dbraw/zinc/80/42/74/557804274.db2.gz VYRDSZODRDBCBL-SELCWUDQSA-N 1 2 413.499 2.287 50 30 HEEALO COc1cc(C)cc(C[NH+]2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1O ZINC000023408761 559173902 /nfs/dbraw/zinc/17/39/02/559173902.db2.gz IPRFHBUSVNDEHQ-UHFFFAOYSA-N 1 2 401.488 2.087 50 30 HEEALO Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000104216127 560849519 /nfs/dbraw/zinc/84/95/19/560849519.db2.gz SJWSTBBPJVWAPZ-SELCWUDQSA-N 1 2 400.431 2.325 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccncc1 ZINC000020219566 568594951 /nfs/dbraw/zinc/59/49/51/568594951.db2.gz LMDTYSHKZVLQDJ-HXUWFJFHSA-N 1 2 407.470 2.382 50 30 HEEALO C=CCn1cc(C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)n1 ZINC000012713194 568996186 /nfs/dbraw/zinc/99/61/86/568996186.db2.gz NAXCYYHXTVXBPJ-FQEVSTJZSA-N 1 2 406.494 2.346 50 30 HEEALO C=CCn1cc(C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)n1 ZINC000012713194 568996188 /nfs/dbraw/zinc/99/61/88/568996188.db2.gz NAXCYYHXTVXBPJ-FQEVSTJZSA-N 1 2 406.494 2.346 50 30 HEEALO C=CCN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C ZINC000010368646 571301384 /nfs/dbraw/zinc/30/13/84/571301384.db2.gz WZDDFXQSXNVCDG-UHFFFAOYSA-N 1 2 416.844 2.119 50 30 HEEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1 ZINC000101094190 560784668 /nfs/dbraw/zinc/78/46/68/560784668.db2.gz OLDDNPVCUXGNBD-CQQBXOTJSA-N 1 2 423.469 2.375 50 30 HEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1 ZINC000102754663 560825816 /nfs/dbraw/zinc/82/58/16/560825816.db2.gz ABDSWSGIXPGTIJ-GHNGSUTGSA-N 1 2 406.446 2.130 50 30 HEEALO Cc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)cc1 ZINC000046134086 568429783 /nfs/dbraw/zinc/42/97/83/568429783.db2.gz YZRYXTFZSZEVGA-UHFFFAOYSA-N 1 2 410.474 2.254 50 30 HEEALO CC(=O)Nc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)cc2)c1 ZINC000046134127 568429910 /nfs/dbraw/zinc/42/99/10/568429910.db2.gz KQSACNSCJPRCIW-UHFFFAOYSA-N 1 2 423.517 2.484 50 30 HEEALO CN(C)c1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(F)cc2)c1 ZINC000046134840 568430064 /nfs/dbraw/zinc/43/00/64/568430064.db2.gz PVWCXIUMRNMHND-UHFFFAOYSA-N 1 2 413.497 2.422 50 30 HEEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000013011471 569406639 /nfs/dbraw/zinc/40/66/39/569406639.db2.gz RKARFUDPULXGRJ-SFHVURJKSA-N 1 2 414.531 2.047 50 30 HEEALO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCC[NH+]3CCOCC3)c(C)c12 ZINC000020589787 518611901 /nfs/dbraw/zinc/61/19/01/518611901.db2.gz RJMMMUAMPQYIHM-UHFFFAOYSA-N 1 2 414.502 2.356 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1 ZINC000005043449 557628795 /nfs/dbraw/zinc/62/87/95/557628795.db2.gz CRUSJXXNHPQOCT-SFHVURJKSA-N 1 2 413.499 2.444 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1 ZINC000102738219 560824688 /nfs/dbraw/zinc/82/46/88/560824688.db2.gz SPONDNTYMHPFLX-SELCWUDQSA-N 1 2 409.446 2.338 50 30 HEEALO C(#CCN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)COc1ccc2c(c1)OCO2 ZINC000020219278 568594893 /nfs/dbraw/zinc/59/48/93/568594893.db2.gz QWEGXFCUXGIWGC-UHFFFAOYSA-N 1 2 408.454 2.344 50 30 HEEALO C(#CC[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)COc1ccc2c(c1)OCO2 ZINC000020219278 568594895 /nfs/dbraw/zinc/59/48/95/568594895.db2.gz QWEGXFCUXGIWGC-UHFFFAOYSA-N 1 2 408.454 2.344 50 30 HEEALO Cc1oc2ncn(CCC[NH+]3CCOCC3)c(=O)c2c1C(=O)Nc1ccc(C#N)cc1 ZINC000096134216 568702092 /nfs/dbraw/zinc/70/20/92/568702092.db2.gz MXZYNNHQCDNNGI-UHFFFAOYSA-N 1 2 421.457 2.144 50 30 HEEALO CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006659762 569083924 /nfs/dbraw/zinc/08/39/24/569083924.db2.gz RLYRUBBDTUORIQ-HYLQGWQCSA-N 1 2 406.533 2.048 50 30 HEEALO CCc1nc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000006764352 132315271 /nfs/dbraw/zinc/31/52/71/132315271.db2.gz BEEMAWCMDVQBNF-UHFFFAOYSA-N 1 2 411.550 2.111 50 30 HEEALO C#CC[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@@H]1CCc2ccccc21 ZINC000047406034 518255875 /nfs/dbraw/zinc/25/58/75/518255875.db2.gz TXFOIYCBWFVCRG-OAQYLSRUSA-N 1 2 411.527 2.498 50 30 HEEALO C#CC[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@@H]1CCc2ccccc21 ZINC000047406034 518255882 /nfs/dbraw/zinc/25/58/82/518255882.db2.gz TXFOIYCBWFVCRG-OAQYLSRUSA-N 1 2 411.527 2.498 50 30 HEEALO C#CCOC[C@@H](O)C[N@@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000036208077 518297679 /nfs/dbraw/zinc/29/76/79/518297679.db2.gz NARNENODNKCFQR-GJZGRUSLSA-N 1 2 401.532 2.108 50 30 HEEALO C#CCOC[C@@H](O)C[N@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000036208077 518297682 /nfs/dbraw/zinc/29/76/82/518297682.db2.gz NARNENODNKCFQR-GJZGRUSLSA-N 1 2 401.532 2.108 50 30 HEEALO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2c(C)noc2C)CC1 ZINC000032911793 523846758 /nfs/dbraw/zinc/84/67/58/523846758.db2.gz JYLSMOXKCGSQLR-MRXNPFEDSA-N 1 2 420.473 2.337 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1 ZINC000008744251 557804341 /nfs/dbraw/zinc/80/43/41/557804341.db2.gz VYRDSZODRDBCBL-GHNGSUTGSA-N 1 2 413.499 2.287 50 30 HEEALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc(C#N)cc3)CC2)s1 ZINC000096435763 558948654 /nfs/dbraw/zinc/94/86/54/558948654.db2.gz YLNVHHIADWIFJK-UHFFFAOYSA-N 1 2 418.544 2.263 50 30 HEEALO COc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)cc1OC ZINC000046133436 568429531 /nfs/dbraw/zinc/42/95/31/568429531.db2.gz MAVOJSMQMGNJNX-UHFFFAOYSA-N 1 2 412.490 2.234 50 30 HEEALO CC(=O)Nc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)cc1 ZINC000046133449 568429553 /nfs/dbraw/zinc/42/95/53/568429553.db2.gz IIIMKBKZDPIUAD-UHFFFAOYSA-N 1 2 409.490 2.175 50 30 HEEALO C=CC[NH+]1CCN(C(=O)CN2C(=O)[C@H](Oc3ccc(F)cc3)C23CCCCC3)CC1 ZINC000581802091 1078771575 /nfs/dbraw/zinc/77/15/75/1078771575.db2.gz GHZLTHAPGWFBOQ-NRFANRHFSA-N 1 2 415.509 2.448 50 30 HEEALO COc1ccccc1/C=C1\Oc2c(c(C)cc(O)c2CN2CC[NH+](CCO)CC2)C1=O ZINC000020590598 524322397 /nfs/dbraw/zinc/32/23/97/524322397.db2.gz ORHKCYAKEHKGPY-STZFKDTASA-N 1 2 424.497 2.435 50 30 HEEALO N#CCC[N@@H+](CC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)CC1CC1 ZINC000072308448 558769385 /nfs/dbraw/zinc/76/93/85/558769385.db2.gz RMYSFXWKRRCMJG-UHFFFAOYSA-N 1 2 418.563 2.103 50 30 HEEALO N#CCC[N@H+](CC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)CC1CC1 ZINC000072308448 558769388 /nfs/dbraw/zinc/76/93/88/558769388.db2.gz RMYSFXWKRRCMJG-UHFFFAOYSA-N 1 2 418.563 2.103 50 30 HEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1 ZINC000013692467 558856178 /nfs/dbraw/zinc/85/61/78/558856178.db2.gz LOBYLCAMPLOWHA-GOSISDBHSA-N 1 2 406.446 2.287 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)CC2)cc1 ZINC000023437953 559174345 /nfs/dbraw/zinc/17/43/45/559174345.db2.gz QTBDQCKZHOLNKK-IBGZPJMESA-N 1 2 406.461 2.395 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1)c1ccncc1 ZINC000102750309 560825463 /nfs/dbraw/zinc/82/54/63/560825463.db2.gz OYXUJDCRFCJWRS-SELCWUDQSA-N 1 2 413.499 2.287 50 30 HEEALO COc1cc(OC)cc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)c1 ZINC000046133481 568429541 /nfs/dbraw/zinc/42/95/41/568429541.db2.gz AXBMYNOSUWYBKE-UHFFFAOYSA-N 1 2 412.490 2.234 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1ccncc1 ZINC000006188229 569029684 /nfs/dbraw/zinc/02/96/84/569029684.db2.gz OYXUJDCRFCJWRS-GHNGSUTGSA-N 1 2 413.499 2.287 50 30 HEEALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)c([N+](=O)[O-])c2)CC1 ZINC000036321618 569136864 /nfs/dbraw/zinc/13/68/64/569136864.db2.gz KGXWVAKDPABPGG-UHFFFAOYSA-N 1 2 402.432 2.195 50 30 HEEALO C#CCOC[C@@H](O)C[N@@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000036208075 518296070 /nfs/dbraw/zinc/29/60/70/518296070.db2.gz NARNENODNKCFQR-CABCVRRESA-N 1 2 401.532 2.108 50 30 HEEALO C#CCOC[C@@H](O)C[N@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000036208075 518296080 /nfs/dbraw/zinc/29/60/80/518296080.db2.gz NARNENODNKCFQR-CABCVRRESA-N 1 2 401.532 2.108 50 30 HEEALO C=C(C)COc1ccc2c(C)c(CC(=O)NCC[NH+]3CCOCC3)c(=O)oc2c1C ZINC000020758932 518614571 /nfs/dbraw/zinc/61/45/71/518614571.db2.gz ACTSPKSMCIVSKI-UHFFFAOYSA-N 1 2 414.502 2.356 50 30 biogenic HEEALO C=CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036254675 518916304 /nfs/dbraw/zinc/91/63/04/518916304.db2.gz IQRBIUXHSQGMGF-LJQANCHMSA-N 1 2 400.479 2.214 50 30 HEEALO C=CCc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000032899637 519144582 /nfs/dbraw/zinc/14/45/82/519144582.db2.gz ZPGIILWHOCAGRU-MOPGFXCFSA-N 1 2 405.516 2.437 50 30 HEEALO C=CCc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000032899637 519144588 /nfs/dbraw/zinc/14/45/88/519144588.db2.gz ZPGIILWHOCAGRU-MOPGFXCFSA-N 1 2 405.516 2.437 50 30 HEEALO Cc1nc2ccccc2c(=O)n1[C@H](C)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000032809666 527158341 /nfs/dbraw/zinc/15/83/41/527158341.db2.gz WQDWILRVVDCFMU-QGZVFWFLSA-N 1 2 415.497 2.482 50 30 HEEALO CC(=O)Nc1cc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)ccc1C ZINC000046133489 568429548 /nfs/dbraw/zinc/42/95/48/568429548.db2.gz YEQUGEKNRVHLCX-UHFFFAOYSA-N 1 2 423.517 2.484 50 30 HEEALO COC(=O)c1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)cc2)cc1 ZINC000046134119 568429827 /nfs/dbraw/zinc/42/98/27/568429827.db2.gz FTIVWDPQZLDLQW-UHFFFAOYSA-N 1 2 424.501 2.312 50 30 HEEALO CN(C)c1ccc(/C=[NH+]/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 ZINC000003999841 568932055 /nfs/dbraw/zinc/93/20/55/568932055.db2.gz CKMKXQLJADMSOB-BZLIYVJTSA-N 1 2 401.470 2.364 50 30 biogenic HEEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1 ZINC000008973291 571197489 /nfs/dbraw/zinc/19/74/89/571197489.db2.gz RRIUNCGUCPAJHL-RELBZOEZSA-N 1 2 423.469 2.375 50 30 HEEALO C/C(Cl)=C\Cn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033423191 518476147 /nfs/dbraw/zinc/47/61/47/518476147.db2.gz RMAJNBSBPWMPAY-CNXORRMTSA-N 1 2 415.885 2.078 50 30 HEEALO C=CCNC(=O)COc1coc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1=O ZINC000056949942 518896555 /nfs/dbraw/zinc/89/65/55/518896555.db2.gz MCWOPJXSQGKOAH-UHFFFAOYSA-N 1 2 417.893 2.296 50 30 HEEALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@H]2CCCCC[C@@H]2S1 ZINC000041127871 526379536 /nfs/dbraw/zinc/37/95/36/526379536.db2.gz AGTRKEAIPDBKHA-IRXDYDNUSA-N 1 2 415.563 2.431 50 30 HEEALO Cc1nc2ccccc2c(=O)n1[C@@H](C)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000032809665 527157894 /nfs/dbraw/zinc/15/78/94/527157894.db2.gz WQDWILRVVDCFMU-KRWDZBQOSA-N 1 2 415.497 2.482 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1 ZINC000020219746 558348689 /nfs/dbraw/zinc/34/86/89/558348689.db2.gz UICFILLDXKYFOK-SFHVURJKSA-N 1 2 413.499 2.444 50 30 HEEALO COc1ccccc1C(=O)NCCC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000017842924 560729301 /nfs/dbraw/zinc/72/93/01/560729301.db2.gz UTYXYWQFOPJXFF-UHFFFAOYSA-N 1 2 406.486 2.031 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1 ZINC000102514452 560815299 /nfs/dbraw/zinc/81/52/99/560815299.db2.gz SLNLYZOHXRQTEY-GHNGSUTGSA-N 1 2 413.499 2.287 50 30 HEEALO CCn1cc(CC[NH+]2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2cccnc21 ZINC000065164842 569189397 /nfs/dbraw/zinc/18/93/97/569189397.db2.gz SYDPOQPKSPKLDN-UHFFFAOYSA-N 1 2 423.542 2.477 50 30 HEEALO Cc1ccc(-n2cnnn2)cc1NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000040120602 571176702 /nfs/dbraw/zinc/17/67/02/571176702.db2.gz NFTAFSIEJWKUOJ-UHFFFAOYSA-N 1 2 402.462 2.192 50 30 HEEALO Cc1cc(N2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)nc(C(C)C)[nH+]1 ZINC000012753513 132366584 /nfs/dbraw/zinc/36/65/84/132366584.db2.gz ZEHIBNGPMIZHLQ-UHFFFAOYSA-N 1 2 422.533 2.367 50 30 HEEALO C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000056337289 519056952 /nfs/dbraw/zinc/05/69/52/519056952.db2.gz CJTRKAZLMHLWGR-UHFFFAOYSA-N 1 2 415.515 2.440 50 30 HEEALO C=CCc1ccccc1OC[C@H](O)C[N@H+](Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000032899636 519146947 /nfs/dbraw/zinc/14/69/47/519146947.db2.gz ZPGIILWHOCAGRU-RTBURBONSA-N 1 2 405.516 2.437 50 30 HEEALO C=CCc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000032899636 519146953 /nfs/dbraw/zinc/14/69/53/519146953.db2.gz ZPGIILWHOCAGRU-RTBURBONSA-N 1 2 405.516 2.437 50 30 HEEALO COCC[N@H+](CCC(=O)Nc1sccc1C#N)Cc1nc2ccccc2c(=O)[nH]1 ZINC000032664982 523690151 /nfs/dbraw/zinc/69/01/51/523690151.db2.gz XFRPASJAFAFCHU-UHFFFAOYSA-N 1 2 411.487 2.333 50 30 HEEALO COCC[N@@H+](CCC(=O)Nc1sccc1C#N)Cc1nc2ccccc2c(=O)[nH]1 ZINC000032664982 523690156 /nfs/dbraw/zinc/69/01/56/523690156.db2.gz XFRPASJAFAFCHU-UHFFFAOYSA-N 1 2 411.487 2.333 50 30 HEEALO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014196465 559155522 /nfs/dbraw/zinc/15/55/22/559155522.db2.gz HTKAFUPDRUTERP-CYBMUJFWSA-N 1 2 424.896 2.038 50 30 HEEALO Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O ZINC000029926585 568851791 /nfs/dbraw/zinc/85/17/91/568851791.db2.gz PKFVBXNIPLUPNF-KRWDZBQOSA-N 1 2 416.481 2.196 50 30 HEEALO Cc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046140692 568931118 /nfs/dbraw/zinc/93/11/18/568931118.db2.gz BJJXLSAOWNBFEG-UHFFFAOYSA-N 1 2 410.474 2.254 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CN3c4ccccc4OCCC3=O)CC2)cc1 ZINC000012799997 569403643 /nfs/dbraw/zinc/40/36/43/569403643.db2.gz XKVSGXLVRKPOIJ-UHFFFAOYSA-N 1 2 404.470 2.018 50 30 HEEALO C=C(C)CN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008706142 571103618 /nfs/dbraw/zinc/10/36/18/571103618.db2.gz SQOJORZOGFAORD-CQSZACIVSA-N 1 2 410.453 2.417 50 30 HEEALO C=CCOC[C@@H](O)C[N@@H+](CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207428 518981217 /nfs/dbraw/zinc/98/12/17/518981217.db2.gz SDRDOFBLWUPZPX-AWEZNQCLSA-N 1 2 423.535 2.244 50 30 HEEALO C=CCOC[C@@H](O)C[N@H+](CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207428 518981223 /nfs/dbraw/zinc/98/12/23/518981223.db2.gz SDRDOFBLWUPZPX-AWEZNQCLSA-N 1 2 423.535 2.244 50 30 HEEALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@H]2CCCC[C@@H]2S1 ZINC000041127863 526379332 /nfs/dbraw/zinc/37/93/32/526379332.db2.gz LFWNWZJGAMBVBB-HOTGVXAUSA-N 1 2 401.536 2.041 50 30 HEEALO O=C(CCCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@H]2CCCC[C@@H]2S1 ZINC000041127881 526414978 /nfs/dbraw/zinc/41/49/78/526414978.db2.gz NUMJHCWRCCFVMK-IRXDYDNUSA-N 1 2 415.563 2.431 50 30 HEEALO COc1ccc(OCC(=[NH2+])NOC(=O)CCn2cc(C(F)(F)F)ccc2=O)cc1 ZINC000005325131 557644942 /nfs/dbraw/zinc/64/49/42/557644942.db2.gz KPBUYDSKDULPHI-UHFFFAOYSA-N 1 2 413.352 2.160 50 30 HEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000013721660 558859005 /nfs/dbraw/zinc/85/90/05/558859005.db2.gz YTPPOJQMBRBIEL-FQEVSTJZSA-N 1 2 424.501 2.327 50 30 HEEALO COC(=O)c1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)cc1 ZINC000046133477 568429538 /nfs/dbraw/zinc/42/95/38/568429538.db2.gz PIDGATAEJRGJMV-UHFFFAOYSA-N 1 2 410.474 2.003 50 30 HEEALO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012873964 569013454 /nfs/dbraw/zinc/01/34/54/569013454.db2.gz VUNWOOUQHKLIOZ-HXUWFJFHSA-N 1 2 416.543 2.161 50 30 HEEALO N#Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(O)ccc4ccncc43)CC2)cc1 ZINC000012914218 569022130 /nfs/dbraw/zinc/02/21/30/569022130.db2.gz BBCZWXGWOVBQPV-UHFFFAOYSA-N 1 2 408.483 2.319 50 30 HEEALO CC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)CC(=O)NC(C)(C)C ZINC000008529723 571074653 /nfs/dbraw/zinc/07/46/53/571074653.db2.gz NPWLSJBRSCPMES-QGZVFWFLSA-N 1 2 417.554 2.331 50 30 HEEALO CC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)CC(=O)NC(C)(C)C ZINC000008529723 571074656 /nfs/dbraw/zinc/07/46/56/571074656.db2.gz NPWLSJBRSCPMES-QGZVFWFLSA-N 1 2 417.554 2.331 50 30 HEEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1 ZINC000008973210 571197577 /nfs/dbraw/zinc/19/75/77/571197577.db2.gz KFYIOSVLWCQAIC-KTBYTZPXSA-N 1 2 423.469 2.375 50 30 HEEALO NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1CCC[NH+]1CCOCC1 ZINC000025355383 527136204 /nfs/dbraw/zinc/13/62/04/527136204.db2.gz COPGRHCEBPUZKB-UHFFFAOYSA-N 1 2 402.495 2.184 50 30 HEEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1 ZINC000008973209 527638977 /nfs/dbraw/zinc/63/89/77/527638977.db2.gz KFYIOSVLWCQAIC-FNEOHHHZSA-N 1 2 423.469 2.375 50 30 HEEALO Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000004756011 557593779 /nfs/dbraw/zinc/59/37/79/557593779.db2.gz AIVHZVNOTHWHAL-SFHVURJKSA-N 1 2 400.431 2.482 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1)c1ccccc1 ZINC000013553090 558539945 /nfs/dbraw/zinc/53/99/45/558539945.db2.gz VYIKRUGGNLLWTA-FQEVSTJZSA-N 1 2 407.470 2.382 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCn3nc(-c4cccs4)oc3=O)CC2)cc1 ZINC000023804741 559181137 /nfs/dbraw/zinc/18/11/37/559181137.db2.gz JIXQPSUVXLBBGY-UHFFFAOYSA-N 1 2 423.498 2.171 50 30 HEEALO COc1ccc(NC(=NC(=O)c2cccc(F)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046134345 568429866 /nfs/dbraw/zinc/42/98/66/568429866.db2.gz DMPAYPPIFSTWBT-UHFFFAOYSA-N 1 2 400.454 2.364 50 30 HEEALO Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O ZINC000029926587 568851816 /nfs/dbraw/zinc/85/18/16/568851816.db2.gz PKFVBXNIPLUPNF-QGZVFWFLSA-N 1 2 416.481 2.196 50 30 HEEALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000003531402 568913280 /nfs/dbraw/zinc/91/32/80/568913280.db2.gz LAPCXENJAVMUJE-GFCCVEGCSA-N 1 2 403.489 2.051 50 30 HEEALO CC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)CC(=O)NC(C)(C)C ZINC000008529720 571074670 /nfs/dbraw/zinc/07/46/70/571074670.db2.gz NPWLSJBRSCPMES-KRWDZBQOSA-N 1 2 417.554 2.331 50 30 HEEALO CC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)CC(=O)NC(C)(C)C ZINC000008529720 571074672 /nfs/dbraw/zinc/07/46/72/571074672.db2.gz NPWLSJBRSCPMES-KRWDZBQOSA-N 1 2 417.554 2.331 50 30 HEEALO C#Cc1cccc(C(=O)N2CCOc3ccc(C[NH+]4CCN(C(C)=O)CC4)cc3C2)c1 ZINC000020916335 518359366 /nfs/dbraw/zinc/35/93/66/518359366.db2.gz ODBWHOFSQCWKNE-UHFFFAOYSA-N 1 2 417.509 2.367 50 30 HEEALO C/C(Cl)=C\Cn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004816303 557601542 /nfs/dbraw/zinc/60/15/42/557601542.db2.gz RMAJNBSBPWMPAY-XKPLIGQOSA-N 1 2 415.885 2.078 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1 ZINC000022786670 557820901 /nfs/dbraw/zinc/82/09/01/557820901.db2.gz HOCDPSKKMDDGPR-UHFFFAOYSA-N 1 2 417.513 2.441 50 30 HEEALO N#CCCN(CC[NH+]1CCOCC1)C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000058202212 558911528 /nfs/dbraw/zinc/91/15/28/558911528.db2.gz MEUJWDMSODFXMS-LJQANCHMSA-N 1 2 413.522 2.005 50 30 HEEALO NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CC[NH+]1CCOCC1 ZINC000096551389 559111254 /nfs/dbraw/zinc/11/12/54/559111254.db2.gz JWXPPLMJDSRBNO-UHFFFAOYSA-N 1 2 404.923 2.308 50 30 HEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000102752910 560825798 /nfs/dbraw/zinc/82/57/98/560825798.db2.gz IQBJXOHNGCTDKL-YDJIHCHBSA-N 1 2 424.501 2.171 50 30 HEEALO Cc1cc(C)n2nc(CCCNC(=O)c3ccc(-n4cc[nH+]c4)nc3)c(C#N)c2n1 ZINC000048311354 568436920 /nfs/dbraw/zinc/43/69/20/568436920.db2.gz KEJBXCTYFNYMJL-UHFFFAOYSA-N 1 2 400.446 2.161 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1 ZINC000012324030 568471497 /nfs/dbraw/zinc/47/14/97/568471497.db2.gz XKRBECUIAPNJMZ-SFHVURJKSA-N 1 2 409.446 2.495 50 30 HEEALO N#Cc1c2c(sc1NC(=O)CSc1[nH+]cnc3c1cnn3CCO)CCCC2 ZINC000001891277 569057050 /nfs/dbraw/zinc/05/70/50/569057050.db2.gz 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O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1)c1ccccc1 ZINC000019882808 558301527 /nfs/dbraw/zinc/30/15/27/558301527.db2.gz NFJXJKPCMOJEQE-HXUWFJFHSA-N 1 2 407.470 2.382 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1 ZINC000013734673 558861834 /nfs/dbraw/zinc/86/18/34/558861834.db2.gz UXQZEIGKTBIRQB-LJQANCHMSA-N 1 2 420.473 2.297 50 30 HEEALO N#CCCN(CC[NH+]1CCOCC1)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000058202211 558911538 /nfs/dbraw/zinc/91/15/38/558911538.db2.gz MEUJWDMSODFXMS-IBGZPJMESA-N 1 2 413.522 2.005 50 30 HEEALO C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014196466 559155402 /nfs/dbraw/zinc/15/54/02/559155402.db2.gz HTKAFUPDRUTERP-ZDUSSCGKSA-N 1 2 424.896 2.038 50 30 HEEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)o1 ZINC000102891523 560833083 /nfs/dbraw/zinc/83/30/83/560833083.db2.gz NIPSMKJHVPTSQT-WOOAAIBNSA-N 1 2 411.458 2.127 50 30 HEEALO CC(=O)Nc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(C)c2)c1 ZINC000046134207 568429843 /nfs/dbraw/zinc/42/98/43/568429843.db2.gz ZGOAFVAJAGXCBA-UHFFFAOYSA-N 1 2 423.517 2.484 50 30 HEEALO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000230093668 568841065 /nfs/dbraw/zinc/84/10/65/568841065.db2.gz KZBYTGROMBBHFP-LSDHHAIUSA-N 1 2 421.563 2.121 50 30 HEEALO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000230093668 568841067 /nfs/dbraw/zinc/84/10/67/568841067.db2.gz KZBYTGROMBBHFP-LSDHHAIUSA-N 1 2 421.563 2.121 50 30 HEEALO COc1cccc(N2C[C@@H](C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)CC2=O)c1 ZINC000012824141 569007592 /nfs/dbraw/zinc/00/75/92/569007592.db2.gz SNPYWHBOQALSIO-FQEVSTJZSA-N 1 2 418.497 2.264 50 30 HEEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000013011470 569406626 /nfs/dbraw/zinc/40/66/26/569406626.db2.gz RKARFUDPULXGRJ-GOSISDBHSA-N 1 2 414.531 2.047 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1 ZINC000013734676 558861747 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400.464 2.162 50 30 HEEALO C=CCc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000252444539 569286088 /nfs/dbraw/zinc/28/60/88/569286088.db2.gz ZPGIILWHOCAGRU-OALUTQOASA-N 1 2 405.516 2.437 50 30 HEEALO C=CCc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000252444539 569286090 /nfs/dbraw/zinc/28/60/90/569286090.db2.gz ZPGIILWHOCAGRU-OALUTQOASA-N 1 2 405.516 2.437 50 30 HEEALO CCc1nnc(N2CC[NH+]([C@@H]3CCN(c4ccccc4)C3=O)CC2)c(C#N)c1CC ZINC000170662085 569297372 /nfs/dbraw/zinc/29/73/72/569297372.db2.gz UGKHBOHAMFQACA-OAQYLSRUSA-N 1 2 404.518 2.401 50 30 HEEALO Cc1[nH+]c2c(n1CCO)CC[C@@H](NC(=O)CCCn1nnc(-c3ccccc3)n1)C2 ZINC000328591675 569415202 /nfs/dbraw/zinc/41/52/02/569415202.db2.gz LTNCVHCLHMGXAK-QGZVFWFLSA-N 1 2 409.494 2.132 50 30 HEEALO C[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)CC1 ZINC000002195384 132249255 /nfs/dbraw/zinc/24/92/55/132249255.db2.gz ZDBMQVYNRNQFGI-LJQANCHMSA-N 1 2 407.499 2.420 50 30 HEEALO C=C(C)COc1ccc2c(C)c(CC(=O)NCC[NH+]3CCOCC3)c(=O)oc2c1 ZINC000020623467 518615346 /nfs/dbraw/zinc/61/53/46/518615346.db2.gz DXUGYHMGTOKYAZ-UHFFFAOYSA-N 1 2 400.475 2.047 50 30 HEEALO COc1cc(NC(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc(OC)c1OC ZINC000032665119 522659308 /nfs/dbraw/zinc/65/93/08/522659308.db2.gz TWWXLEWUJFMOSD-UHFFFAOYSA-N 1 2 424.501 2.340 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1)c1ccccc1 ZINC000006813700 557724630 /nfs/dbraw/zinc/72/46/30/557724630.db2.gz JMWZHWAEKPCUBQ-FQEVSTJZSA-N 1 2 407.470 2.382 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1 ZINC000006813634 557724686 /nfs/dbraw/zinc/72/46/86/557724686.db2.gz MVCAKCNQEPVPTN-GOSISDBHSA-N 1 2 413.499 2.444 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000022789254 557824306 /nfs/dbraw/zinc/82/43/06/557824306.db2.gz YYMURVOJYFNHPY-UHFFFAOYSA-N 1 2 406.486 2.476 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cc1 ZINC000046874023 560878593 /nfs/dbraw/zinc/87/85/93/560878593.db2.gz BEEWUOGIDUUAOU-NRFANRHFSA-N 1 2 409.534 2.130 50 30 HEEALO C=CCn1cc(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)n1 ZINC000012713190 568996200 /nfs/dbraw/zinc/99/62/00/568996200.db2.gz NAXCYYHXTVXBPJ-HXUWFJFHSA-N 1 2 406.494 2.346 50 30 HEEALO C=CCn1cc(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)n1 ZINC000012713190 568996202 /nfs/dbraw/zinc/99/62/02/568996202.db2.gz NAXCYYHXTVXBPJ-HXUWFJFHSA-N 1 2 406.494 2.346 50 30 HEEALO C=CC[N@@H+](Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1 ZINC000020535416 518791484 /nfs/dbraw/zinc/79/14/84/518791484.db2.gz IZFLDLQWSOVJFZ-KRWDZBQOSA-N 1 2 403.504 2.033 50 30 HEEALO C=CC[N@H+](Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1 ZINC000020535416 518791490 /nfs/dbraw/zinc/79/14/90/518791490.db2.gz IZFLDLQWSOVJFZ-KRWDZBQOSA-N 1 2 403.504 2.033 50 30 HEEALO COc1cccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)c1 ZINC000020589935 525765481 /nfs/dbraw/zinc/76/54/81/525765481.db2.gz BGDXILJSYATIMW-STZFKDTASA-N 1 2 424.497 2.435 50 30 HEEALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@@H]2CCCC[C@H]2S1 ZINC000041127865 526380016 /nfs/dbraw/zinc/38/00/16/526380016.db2.gz LFWNWZJGAMBVBB-HZPDHXFCSA-N 1 2 401.536 2.041 50 30 HEEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)o1 ZINC000013003387 558501282 /nfs/dbraw/zinc/50/12/82/558501282.db2.gz DRPRLLPGCZTFEM-LJQANCHMSA-N 1 2 411.458 2.284 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1ccncc1 ZINC000013688598 558855200 /nfs/dbraw/zinc/85/52/00/558855200.db2.gz XHROMTUKDCHVIB-SFHVURJKSA-N 1 2 413.499 2.444 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1 ZINC000102738217 560824704 /nfs/dbraw/zinc/82/47/04/560824704.db2.gz SPONDNTYMHPFLX-GHNGSUTGSA-N 1 2 409.446 2.338 50 30 HEEALO COc1ccc([C@@H](NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c2[nH+]ccn2C)cc1 ZINC000012541119 568848338 /nfs/dbraw/zinc/84/83/38/568848338.db2.gz SNBDKIVMXWFNKY-OAQYLSRUSA-N 1 2 419.485 2.444 50 30 HEEALO C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCc3c[nH+]c[nH]3)nc2c1=O ZINC000072476301 568920616 /nfs/dbraw/zinc/92/06/16/568920616.db2.gz XBHNVWCFANKKGH-UHFFFAOYSA-N 1 2 406.446 2.254 50 30 HEEALO C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCc3c[nH]c[nH+]3)nc2c1=O ZINC000072476301 568920618 /nfs/dbraw/zinc/92/06/18/568920618.db2.gz XBHNVWCFANKKGH-UHFFFAOYSA-N 1 2 406.446 2.254 50 30 HEEALO CC(C)(O)C#Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019774846 569018392 /nfs/dbraw/zinc/01/83/92/569018392.db2.gz GWRIGGAQZQUBCM-UHFFFAOYSA-N 1 2 406.482 2.496 50 30 HEEALO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000169679294 569126695 /nfs/dbraw/zinc/12/66/95/569126695.db2.gz KZBYTGROMBBHFP-HUUCEWRRSA-N 1 2 421.563 2.121 50 30 HEEALO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000169679294 569126697 /nfs/dbraw/zinc/12/66/97/569126697.db2.gz KZBYTGROMBBHFP-HUUCEWRRSA-N 1 2 421.563 2.121 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccncc1 ZINC000006813936 569137236 /nfs/dbraw/zinc/13/72/36/569137236.db2.gz UZVIOGAUXFJLJS-YDJIHCHBSA-N 1 2 407.470 2.226 50 30 HEEALO CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)[N@@H+](C)C2 ZINC000013116117 569409161 /nfs/dbraw/zinc/40/91/61/569409161.db2.gz AWBLYNDNLZFGAL-UHFFFAOYSA-N 1 2 404.536 2.212 50 30 HEEALO CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)[N@H+](C)C2 ZINC000013116117 569409163 /nfs/dbraw/zinc/40/91/63/569409163.db2.gz AWBLYNDNLZFGAL-UHFFFAOYSA-N 1 2 404.536 2.212 50 30 HEEALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@@H]2CCCCC[C@@H]2S1 ZINC000041127869 526379627 /nfs/dbraw/zinc/37/96/27/526379627.db2.gz AGTRKEAIPDBKHA-SJORKVTESA-N 1 2 415.563 2.431 50 30 HEEALO O=C(CCCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@@H]2CCCC[C@H]2S1 ZINC000041127883 526415326 /nfs/dbraw/zinc/41/53/26/526415326.db2.gz NUMJHCWRCCFVMK-IAGOWNOFSA-N 1 2 415.563 2.431 50 30 HEEALO N#CCCn1cc(/C=C/C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c2ccccc21 ZINC000023295220 526466501 /nfs/dbraw/zinc/46/65/01/526466501.db2.gz XMRKCWYUJPOINA-CMDGGOBGSA-N 1 2 419.529 2.335 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1 ZINC000020219745 526831877 /nfs/dbraw/zinc/83/18/77/526831877.db2.gz UICFILLDXKYFOK-GOSISDBHSA-N 1 2 413.499 2.444 50 30 HEEALO Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000004756009 557593688 /nfs/dbraw/zinc/59/36/88/557593688.db2.gz AIVHZVNOTHWHAL-GOSISDBHSA-N 1 2 400.431 2.482 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1)c1ccccc1 ZINC000006813765 557724680 /nfs/dbraw/zinc/72/46/80/557724680.db2.gz JMWZHWAEKPCUBQ-HXUWFJFHSA-N 1 2 407.470 2.382 50 30 HEEALO C[NH+]1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 ZINC000104282990 560850243 /nfs/dbraw/zinc/85/02/43/560850243.db2.gz QVHJNGKTGZQNRJ-PYCFMQQDSA-N 1 2 411.483 2.187 50 30 HEEALO CC(=O)Nc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2C)c1 ZINC000046133653 568429668 /nfs/dbraw/zinc/42/96/68/568429668.db2.gz OAOXCZJBHNOYKU-UHFFFAOYSA-N 1 2 423.517 2.484 50 30 HEEALO CC(=O)Nc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(C)c2)cc1 ZINC000046134166 568429892 /nfs/dbraw/zinc/42/98/92/568429892.db2.gz NTMKUPLTZGDHTI-UHFFFAOYSA-N 1 2 423.517 2.484 50 30 HEEALO Cc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046135067 568429986 /nfs/dbraw/zinc/42/99/86/568429986.db2.gz BPFPYXQJSHEBQC-UHFFFAOYSA-N 1 2 424.501 2.296 50 30 HEEALO COc1cccc(N2C[C@H](C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)CC2=O)c1 ZINC000012824143 569007650 /nfs/dbraw/zinc/00/76/50/569007650.db2.gz SNPYWHBOQALSIO-HXUWFJFHSA-N 1 2 418.497 2.264 50 30 HEEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000024193080 526021423 /nfs/dbraw/zinc/02/14/23/526021423.db2.gz BFZUVFUTSZCQMN-DEOSSOPVSA-N 1 2 419.481 2.266 50 30 HEEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000024193080 526021429 /nfs/dbraw/zinc/02/14/29/526021429.db2.gz BFZUVFUTSZCQMN-DEOSSOPVSA-N 1 2 419.481 2.266 50 30 HEEALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@H]2CCCC[C@H]2S1 ZINC000041127867 526379843 /nfs/dbraw/zinc/37/98/43/526379843.db2.gz LFWNWZJGAMBVBB-JKSUJKDBSA-N 1 2 401.536 2.041 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)cc1 ZINC000022781725 557820993 /nfs/dbraw/zinc/82/09/93/557820993.db2.gz ORAIQNKMBGEDTQ-UHFFFAOYSA-N 1 2 405.502 2.123 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1 ZINC000102925786 560834353 /nfs/dbraw/zinc/83/43/53/560834353.db2.gz YHBQKKQLWCSSDL-SELCWUDQSA-N 1 2 413.499 2.287 50 30 HEEALO CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006659764 569083975 /nfs/dbraw/zinc/08/39/75/569083975.db2.gz RLYRUBBDTUORIQ-YUMLTWSLSA-N 1 2 406.533 2.048 50 30 HEEALO CCn1cc(CC[NH+]2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2cccnc21 ZINC000065164846 569189408 /nfs/dbraw/zinc/18/94/08/569189408.db2.gz DQEBEHMVFCLGEH-UHFFFAOYSA-N 1 2 423.542 2.477 50 30 HEEALO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207181 518724317 /nfs/dbraw/zinc/72/43/17/518724317.db2.gz XGGJUFZDPTZKDN-AWEZNQCLSA-N 1 2 423.535 2.245 50 30 HEEALO C=CCC[C@H](O)C[N@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207181 518724321 /nfs/dbraw/zinc/72/43/21/518724321.db2.gz XGGJUFZDPTZKDN-AWEZNQCLSA-N 1 2 423.535 2.245 50 30 HEEALO C=CCNc1nc(C(=O)OCC(=O)N2CC[NH+](Cc3ccccc3F)CC2)cs1 ZINC000023442529 518963215 /nfs/dbraw/zinc/96/32/15/518963215.db2.gz REDDLFQPSSNMKH-UHFFFAOYSA-N 1 2 418.494 2.381 50 30 HEEALO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000036208017 518986733 /nfs/dbraw/zinc/98/67/33/518986733.db2.gz KZBYTGROMBBHFP-GJZGRUSLSA-N 1 2 421.563 2.121 50 30 HEEALO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000036208017 518986738 /nfs/dbraw/zinc/98/67/38/518986738.db2.gz KZBYTGROMBBHFP-GJZGRUSLSA-N 1 2 421.563 2.121 50 30 HEEALO C[C@H](NC(=O)CON=C(N)C[NH+]1CCN(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000040149498 524967299 /nfs/dbraw/zinc/96/72/99/524967299.db2.gz WFPRUPFFPNSDRK-KRWDZBQOSA-N 1 2 413.497 2.114 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCc3nc(-c4ccccn4)no3)CC2)cc1 ZINC000032913858 526613428 /nfs/dbraw/zinc/61/34/28/526613428.db2.gz STFHXNCMQINNMB-UHFFFAOYSA-N 1 2 402.458 2.280 50 30 HEEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)o1 ZINC000013003373 558501394 /nfs/dbraw/zinc/50/13/94/558501394.db2.gz DRPRLLPGCZTFEM-IBGZPJMESA-N 1 2 411.458 2.284 50 30 HEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(O)cc1 ZINC000013161722 558524543 /nfs/dbraw/zinc/52/45/43/558524543.db2.gz RIGUPDWDEJNTGJ-IBGZPJMESA-N 1 2 412.442 2.286 50 30 HEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1 ZINC000013692468 558856094 /nfs/dbraw/zinc/85/60/94/558856094.db2.gz LOBYLCAMPLOWHA-SFHVURJKSA-N 1 2 406.446 2.287 50 30 HEEALO Cc1cn2cc(CNC(=O)c3ccc(C[N@@H+]4CCC[C@H](C#N)C4)[nH]c3=O)nc2s1 ZINC000077287418 559000524 /nfs/dbraw/zinc/00/05/24/559000524.db2.gz LPSHSUUFLLJEHN-CQSZACIVSA-N 1 2 410.503 2.058 50 30 HEEALO Cc1cn2cc(CNC(=O)c3ccc(C[N@H+]4CCC[C@H](C#N)C4)[nH]c3=O)nc2s1 ZINC000077287418 559000525 /nfs/dbraw/zinc/00/05/25/559000525.db2.gz LPSHSUUFLLJEHN-CQSZACIVSA-N 1 2 410.503 2.058 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1)c1ccccc1 ZINC000102883371 560833988 /nfs/dbraw/zinc/83/39/88/560833988.db2.gz YETKQNNQYNZZNB-NHFXJNLRSA-N 1 2 407.470 2.226 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccncc1 ZINC000020219567 568594989 /nfs/dbraw/zinc/59/49/89/568594989.db2.gz LMDTYSHKZVLQDJ-FQEVSTJZSA-N 1 2 407.470 2.382 50 30 HEEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000012734820 568923576 /nfs/dbraw/zinc/92/35/76/568923576.db2.gz NYQXYFMRYFIMCR-FQEVSTJZSA-N 1 2 423.517 2.466 50 30 HEEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000012734820 568923578 /nfs/dbraw/zinc/92/35/78/568923578.db2.gz NYQXYFMRYFIMCR-FQEVSTJZSA-N 1 2 423.517 2.466 50 30 HEEALO C[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccs2)CC1 ZINC000002415660 569397265 /nfs/dbraw/zinc/39/72/65/569397265.db2.gz DAIRIPIHNAQBLO-MRXNPFEDSA-N 1 2 413.528 2.482 50 30 HEEALO C[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)CC1 ZINC000002195386 132249284 /nfs/dbraw/zinc/24/92/84/132249284.db2.gz ZDBMQVYNRNQFGI-IBGZPJMESA-N 1 2 407.499 2.420 50 30 HEEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1 ZINC000102754665 560825830 /nfs/dbraw/zinc/82/58/30/560825830.db2.gz ABDSWSGIXPGTIJ-SELCWUDQSA-N 1 2 406.446 2.130 50 30 HEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000012781136 568957650 /nfs/dbraw/zinc/95/76/50/568957650.db2.gz BMNFNXCCIFTLST-UHFFFAOYSA-N 1 2 412.440 2.301 50 30 HEEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Br)cc1 ZINC000006014797 557684147 /nfs/dbraw/zinc/68/41/47/557684147.db2.gz QNUFLTQQGBEYHU-KRWDZBQOSA-N 1 2 423.307 2.456 50 30 HEEALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022807702 557825238 /nfs/dbraw/zinc/82/52/38/557825238.db2.gz UCQDPMABDKJKAB-GOSISDBHSA-N 1 2 417.513 2.440 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1)c1ccccc1 ZINC000019882810 558301461 /nfs/dbraw/zinc/30/14/61/558301461.db2.gz NFJXJKPCMOJEQE-FQEVSTJZSA-N 1 2 407.470 2.382 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1 ZINC000102738091 560824651 /nfs/dbraw/zinc/82/46/51/560824651.db2.gz WAWWNPWGKKUJOX-LFVOPCPISA-N 1 2 420.473 2.140 50 30 HEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1 ZINC000102877715 560833321 /nfs/dbraw/zinc/83/33/21/560833321.db2.gz TXEXGMVXVPBTBX-GROYHEBESA-N 1 2 402.472 2.485 50 30 HEEALO CC(=O)Nc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)cc2)cc1 ZINC000046134094 568429774 /nfs/dbraw/zinc/42/97/74/568429774.db2.gz KJGBCIMUPWCXLB-UHFFFAOYSA-N 1 2 423.517 2.484 50 30 HEEALO N#CCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000012816639 568989946 /nfs/dbraw/zinc/98/99/46/568989946.db2.gz HEOQAXPLGJFKKX-UHFFFAOYSA-N 1 2 404.470 2.432 50 30 HEEALO C[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)CC1 ZINC000002415661 569397235 /nfs/dbraw/zinc/39/72/35/569397235.db2.gz DAIRIPIHNAQBLO-INIZCTEOSA-N 1 2 413.528 2.482 50 30 HEEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1 ZINC000008973289 571197512 /nfs/dbraw/zinc/19/75/12/571197512.db2.gz RRIUNCGUCPAJHL-XNUSHIHBSA-N 1 2 423.469 2.375 50 30 HEEALO C=CC[NH+]1CCN(C(=O)CCc2ccc3c(c2)CN(C(=O)NC(C)C)CCO3)CC1 ZINC000581799863 1078769990 /nfs/dbraw/zinc/76/99/90/1078769990.db2.gz DZXGRMRJSZIFIM-UHFFFAOYSA-N 1 2 414.550 2.262 50 30 HEEALO C=CC[NH+]1CCN(C(=O)CN2C(=O)[C@@H](Oc3ccc(F)cc3)C23CCCCC3)CC1 ZINC000581802092 1078771642 /nfs/dbraw/zinc/77/16/42/1078771642.db2.gz GHZLTHAPGWFBOQ-OAQYLSRUSA-N 1 2 415.509 2.448 50 30 HEEALO C=CCOc1cccc(-c2nnc(CCC(=O)NCC[NH+]3CCCCC3)c(=O)[nH]2)c1 ZINC000034764668 519051929 /nfs/dbraw/zinc/05/19/29/519051929.db2.gz AKSYUDTXLHLOKX-UHFFFAOYSA-N 1 2 411.506 2.344 50 30 HEEALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@@H]2CCCC[C@@H]2S1 ZINC000041127861 526380034 /nfs/dbraw/zinc/38/00/34/526380034.db2.gz LFWNWZJGAMBVBB-CVEARBPZSA-N 1 2 401.536 2.041 50 30 HEEALO Cc1cccc(N2CCN(C(=O)CN3CC[NH+](Cc4ccc(C#N)cc4)CC3)CC2)c1 ZINC000022818588 557832618 /nfs/dbraw/zinc/83/26/18/557832618.db2.gz NLBCWSJIPPSLPR-UHFFFAOYSA-N 1 2 417.557 2.333 50 30 HEEALO Cc1cccc(N2CCN(C(=O)C[NH+]3CCN(Cc4ccc(C#N)cc4)CC3)CC2)c1 ZINC000022818588 557832620 /nfs/dbraw/zinc/83/26/20/557832620.db2.gz NLBCWSJIPPSLPR-UHFFFAOYSA-N 1 2 417.557 2.333 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1 ZINC000102753314 560825775 /nfs/dbraw/zinc/82/57/75/560825775.db2.gz ZEPUOTRWAHUCCI-WOOAAIBNSA-N 1 2 420.473 2.140 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1 ZINC000012324029 568471524 /nfs/dbraw/zinc/47/15/24/568471524.db2.gz XKRBECUIAPNJMZ-GOSISDBHSA-N 1 2 409.446 2.495 50 30 HEEALO C=CCn1c(=O)c2ccccc2nc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000008511759 571067327 /nfs/dbraw/zinc/06/73/27/571067327.db2.gz WQJYXTCHDQQLSG-UHFFFAOYSA-N 1 2 421.526 2.418 50 30 HEEALO CCCCc1nnc(NC(=O)CNC(=O)N2CCN(c3cccc[nH+]3)CC2)s1 ZINC000049546136 521314225 /nfs/dbraw/zinc/31/42/25/521314225.db2.gz JTAWKKJMCUZLTN-UHFFFAOYSA-N 1 2 403.512 2.396 50 30 HEEALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N=C1N[C@@H]2CCCCC[C@H]2S1 ZINC000041127873 526379022 /nfs/dbraw/zinc/37/90/22/526379022.db2.gz AGTRKEAIPDBKHA-IAGOWNOFSA-N 1 2 415.563 2.431 50 30 HEEALO N#CC1(NC(=O)C[NH+]2CCC(NS(=O)(=O)c3ccccc3)CC2)CCCCCC1 ZINC000025053469 526434021 /nfs/dbraw/zinc/43/40/21/526434021.db2.gz HGLJEZWWIHLDGD-UHFFFAOYSA-N 1 2 418.563 2.162 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1 ZINC000013692000 558855939 /nfs/dbraw/zinc/85/59/39/558855939.db2.gz AIVUODUNUVFTKO-LJQANCHMSA-N 1 2 420.473 2.297 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1 ZINC000013692001 558855944 /nfs/dbraw/zinc/85/59/44/558855944.db2.gz AIVUODUNUVFTKO-IBGZPJMESA-N 1 2 420.473 2.297 50 30 HEEALO Cc1ccc(NC(=O)CN(CCC#N)CC[NH+]2CCOCC2)c(Br)c1 ZINC000096981447 558987230 /nfs/dbraw/zinc/98/72/30/558987230.db2.gz KHGWNNCVRCHGOL-UHFFFAOYSA-N 1 2 409.328 2.244 50 30 HEEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1 ZINC000102707677 560820828 /nfs/dbraw/zinc/82/08/28/560820828.db2.gz VMQNYHXSQAXZTN-HCGQKTLGSA-N 1 2 423.469 2.375 50 30 HEEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1 ZINC000102877712 560833338 /nfs/dbraw/zinc/83/33/38/560833338.db2.gz TXEXGMVXVPBTBX-HVESIFNPSA-N 1 2 402.472 2.485 50 30 HEEALO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)c1n[nH]c3ccccc31)C2 ZINC000096309867 568724052 /nfs/dbraw/zinc/72/40/52/568724052.db2.gz HAZLIPSQLHBXTG-HSZRJFAPSA-N 1 2 418.501 2.408 50 30 biogenic HEEALO CCN(CC)c1ccc(/C=[NH+]/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000005867099 568826959 /nfs/dbraw/zinc/82/69/59/568826959.db2.gz PVYHYSQGVAXJIF-RCCKNPSSSA-N 1 2 400.504 2.310 50 30 HEEALO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012873972 569013425 /nfs/dbraw/zinc/01/34/25/569013425.db2.gz VUNWOOUQHKLIOZ-FQEVSTJZSA-N 1 2 416.543 2.161 50 30 HEEALO C=CCc1ccccc1OC[C@H](O)C[N@H+](Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000252444540 569286079 /nfs/dbraw/zinc/28/60/79/569286079.db2.gz ZPGIILWHOCAGRU-RBUKOAKNSA-N 1 2 405.516 2.437 50 30 HEEALO C=CCc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000252444540 569286080 /nfs/dbraw/zinc/28/60/80/569286080.db2.gz ZPGIILWHOCAGRU-RBUKOAKNSA-N 1 2 405.516 2.437 50 30 HEEALO CCc1nnc(N2CC[NH+]([C@H]3CCN(c4ccccc4)C3=O)CC2)c(C#N)c1CC ZINC000170662088 569297385 /nfs/dbraw/zinc/29/73/85/569297385.db2.gz UGKHBOHAMFQACA-NRFANRHFSA-N 1 2 404.518 2.401 50 30 HEEALO C=CCS(=O)(=O)NCc1ccc[nH+]c1N1CCN(c2ccccc2OC)CC1 ZINC000055090398 519075217 /nfs/dbraw/zinc/07/52/17/519075217.db2.gz GRAHFHBOCDIFFH-UHFFFAOYSA-N 1 2 402.520 2.022 50 30 HEEALO Cc1cccc(C)c1NC(=O)CN1CC[NH+](C[C@@H](O)COc2ccc(C#N)cc2)CC1 ZINC000032721119 524274962 /nfs/dbraw/zinc/27/49/62/524274962.db2.gz DYOKXRNJZYSQJL-OAQYLSRUSA-N 1 2 422.529 2.171 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1 ZINC000005043448 557628908 /nfs/dbraw/zinc/62/89/08/557628908.db2.gz CRUSJXXNHPQOCT-GOSISDBHSA-N 1 2 413.499 2.444 50 30 HEEALO COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(C[NH+]2CCOCC2)c(C)s1 ZINC000019932365 558310718 /nfs/dbraw/zinc/31/07/18/558310718.db2.gz NDQKTKCDTSCYSB-GOSISDBHSA-N 1 2 418.515 2.353 50 30 HEEALO Cc1cc(Br)ccc1NC(=O)CN(CCC#N)CC[NH+]1CCOCC1 ZINC000096971759 558987057 /nfs/dbraw/zinc/98/70/57/558987057.db2.gz IMXKOANMYMYSEZ-UHFFFAOYSA-N 1 2 409.328 2.244 50 30 HEEALO COc1ccc(-c2csc(C3=C(N)N(CCC[NH+]4CCOCC4)CC3=O)n2)cc1 ZINC000095405722 559081059 /nfs/dbraw/zinc/08/10/59/559081059.db2.gz XQDCIXSFCCSOHI-UHFFFAOYSA-N 1 2 414.531 2.053 50 30 HEEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1 ZINC000102753317 560825794 /nfs/dbraw/zinc/82/57/94/560825794.db2.gz ZEPUOTRWAHUCCI-LFVOPCPISA-N 1 2 420.473 2.140 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1 ZINC000102925782 560834369 /nfs/dbraw/zinc/83/43/69/560834369.db2.gz YHBQKKQLWCSSDL-GHNGSUTGSA-N 1 2 413.499 2.287 50 30 HEEALO COc1ccc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)cc1OC ZINC000046134979 568429977 /nfs/dbraw/zinc/42/99/77/568429977.db2.gz VTUIIKHZVPPJBX-UHFFFAOYSA-N 1 2 412.490 2.234 50 30 HEEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@@H+]2CCC[C@@H]2C(=O)N(C)C)cc1 ZINC000012734818 568923652 /nfs/dbraw/zinc/92/36/52/568923652.db2.gz NYQXYFMRYFIMCR-HXUWFJFHSA-N 1 2 423.517 2.466 50 30 HEEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@H+]2CCC[C@@H]2C(=O)N(C)C)cc1 ZINC000012734818 568923654 /nfs/dbraw/zinc/92/36/54/568923654.db2.gz NYQXYFMRYFIMCR-HXUWFJFHSA-N 1 2 423.517 2.466 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccncc1 ZINC000006813952 569137261 /nfs/dbraw/zinc/13/72/61/569137261.db2.gz UZVIOGAUXFJLJS-NHFXJNLRSA-N 1 2 407.470 2.226 50 30 HEEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1 ZINC000008738460 571110432 /nfs/dbraw/zinc/11/04/32/571110432.db2.gz UILNHCLMQBDMRD-HVESIFNPSA-N 1 2 402.472 2.485 50 30 HEEALO N#Cc1c2c(c(-c3ccco3)nc1N1CC[NH+](CC(=O)N3CCCC3)CC1)CCC2 ZINC000006760793 132315094 /nfs/dbraw/zinc/31/50/94/132315094.db2.gz MPIOTNHXNQUXTI-UHFFFAOYSA-N 1 2 405.502 2.446 50 30 HEEALO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036208016 518987058 /nfs/dbraw/zinc/98/70/58/518987058.db2.gz KZBYTGROMBBHFP-CABCVRRESA-N 1 2 421.563 2.121 50 30 HEEALO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036208016 518987064 /nfs/dbraw/zinc/98/70/64/518987064.db2.gz KZBYTGROMBBHFP-CABCVRRESA-N 1 2 421.563 2.121 50 30 HEEALO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2c(C)noc2C)CC1 ZINC000032911792 523478082 /nfs/dbraw/zinc/47/80/82/523478082.db2.gz JYLSMOXKCGSQLR-INIZCTEOSA-N 1 2 420.473 2.337 50 30 HEEALO Cc1cccc(C)c1NC(=O)CN1CC[NH+](C[C@H](O)COc2ccc(C#N)cc2)CC1 ZINC000032721120 524275093 /nfs/dbraw/zinc/27/50/93/524275093.db2.gz DYOKXRNJZYSQJL-NRFANRHFSA-N 1 2 422.529 2.171 50 30 HEEALO Cc1cc(N2CCN(Cc3nc4ccccc4c(=O)n3CC#N)CC2)nc(C(C)C)[nH+]1 ZINC000014310721 558652271 /nfs/dbraw/zinc/65/22/71/558652271.db2.gz RSTHZUQJLOGQFE-UHFFFAOYSA-N 1 2 417.517 2.464 50 30 HEEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1)c1ccncc1 ZINC000013688596 558855127 /nfs/dbraw/zinc/85/51/27/558855127.db2.gz XHROMTUKDCHVIB-GOSISDBHSA-N 1 2 413.499 2.444 50 30 HEEALO C[NH+]1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1 ZINC000020131547 568589650 /nfs/dbraw/zinc/58/96/50/568589650.db2.gz XDHILMUPVKDJAZ-SILNSSARSA-N 1 2 417.512 2.248 50 30 HEEALO COc1ccc(CNC(=O)C[N@H+]2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000028961002 568813707 /nfs/dbraw/zinc/81/37/07/568813707.db2.gz HFTRKZHCXQULHO-UHFFFAOYSA-N 1 2 422.529 2.400 50 30 HEEALO COc1ccc(CNC(=O)C[N@@H+]2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000028961002 568813704 /nfs/dbraw/zinc/81/37/04/568813704.db2.gz HFTRKZHCXQULHO-UHFFFAOYSA-N 1 2 422.529 2.400 50 30 HEEALO COc1ccc(C[N@H+](C)CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(OC)c1OC ZINC000082062398 568819260 /nfs/dbraw/zinc/81/92/60/568819260.db2.gz TYTFJIBINIXGJE-UHFFFAOYSA-N 1 2 423.491 2.080 50 30 HEEALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(OC)c1OC ZINC000082062398 568819261 /nfs/dbraw/zinc/81/92/61/568819261.db2.gz TYTFJIBINIXGJE-UHFFFAOYSA-N 1 2 423.491 2.080 50 30 HEEALO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH+]1CCN(C(C)=O)CC1)C2 ZINC000014543124 569002980 /nfs/dbraw/zinc/00/29/80/569002980.db2.gz ZGRYCBBLKTWCRX-LJQANCHMSA-N 1 2 413.566 2.107 50 30 HEEALO C=CC[N@@H+](Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000019595537 569018177 /nfs/dbraw/zinc/01/81/77/569018177.db2.gz VVGXSAUNFMQEDZ-MRXNPFEDSA-N 1 2 421.519 2.278 50 30 HEEALO C=CC[N@H+](Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000019595537 569018178 /nfs/dbraw/zinc/01/81/78/569018178.db2.gz VVGXSAUNFMQEDZ-MRXNPFEDSA-N 1 2 421.519 2.278 50 30 HEEALO C=C(C)CN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C ZINC000008725073 571107885 /nfs/dbraw/zinc/10/78/85/571107885.db2.gz AGBKYJGGCXGHDK-UHFFFAOYSA-N 1 2 412.881 2.370 50 30 HEEALO