smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]c[nH]c1CN1CC(F)(F)C[C@@]2(CCCN(c3cccc(C#N)c3)C2=O)C1 ZINC000306128894 206198355 /nfs/dbraw/zinc/19/83/55/206198355.db2.gz HNUVRURVNUENPI-FQEVSTJZSA-N 1 2 399.445 3.244 40 30 GGEBLO COc1cc(N2CCOCC2)ccc1C=[NH+]Nc1ccc(C(F)(F)F)cn1 ZINC000409231569 532959389 /nfs/dbraw/zinc/95/93/89/532959389.db2.gz LHSUWWAMACMYOV-KSEXSDGBSA-N 1 2 380.370 3.392 40 30 GGEBLO N#CC1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+]C12CCCCCC2 ZINC000010342441 136199394 /nfs/dbraw/zinc/19/93/94/136199394.db2.gz UIFYGCDERRPJPN-SFHVURJKSA-N 1 2 399.926 3.181 40 30 GGEBLO Cc1cc(C)n(Cc2cccc(C(N)=[NH+]OCc3ccc4c(c3)OCCO4)c2)n1 ZINC000072073219 524540086 /nfs/dbraw/zinc/54/00/86/524540086.db2.gz SZWSUSXLOQOZHK-UHFFFAOYSA-N 1 2 392.459 3.157 40 30 GGEBLO Cc1ccc(NC2=NC3(CC[NH+](Cc4ccccc4)CC3)C(C#N)=C(O)N2)cc1 ZINC000020673364 525269542 /nfs/dbraw/zinc/26/95/42/525269542.db2.gz KOBOBMAPZVGNTO-FQEVSTJZSA-N 1 2 387.487 3.067 40 30 GGEBLO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408740038 528293694 /nfs/dbraw/zinc/29/36/94/528293694.db2.gz HYJBALPNRIPMBC-SDLXJUDFSA-N 1 2 394.500 3.299 40 30 GGEBLO CCCCCCN(CC[NH+]1CCOCC1)C(=O)[C@@H](C)Oc1ccccc1C#N ZINC000048343287 570239911 /nfs/dbraw/zinc/23/99/11/570239911.db2.gz CZNGRYUFZFFOCU-LJQANCHMSA-N 1 2 387.524 3.067 40 30 GGEBLO C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000048374355 570247598 /nfs/dbraw/zinc/24/75/98/570247598.db2.gz HZMQCPRDLBWATI-INIZCTEOSA-N 1 2 393.447 3.006 40 30 GGEBLO C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000048374355 570247601 /nfs/dbraw/zinc/24/76/01/570247601.db2.gz HZMQCPRDLBWATI-INIZCTEOSA-N 1 2 393.447 3.006 40 30 GGEBLO COC(=O)[C@H](c1ccccc1Cl)N1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000024825895 570307377 /nfs/dbraw/zinc/30/73/77/570307377.db2.gz PIQVLMYYESIPCT-FQEVSTJZSA-N 1 2 383.879 3.244 40 30 GGEBLO COc1cc(C(N)=[NH+]OCC(=O)Nc2ccc(Cl)cc2)ccc1OC(F)F ZINC000039969546 570409316 /nfs/dbraw/zinc/40/93/16/570409316.db2.gz VOUJOTBHXKVLHM-UHFFFAOYSA-N 1 2 399.781 3.226 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2Cc2cn(C)cn2)n1 ZINC000585294421 570718549 /nfs/dbraw/zinc/71/85/49/570718549.db2.gz QZFHRPYCBBJHNF-HXUWFJFHSA-N 1 2 388.479 3.256 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2Cc2cn(C)cn2)n1 ZINC000585294421 570718556 /nfs/dbraw/zinc/71/85/56/570718556.db2.gz QZFHRPYCBBJHNF-HXUWFJFHSA-N 1 2 388.479 3.256 40 30 GGEBLO COc1cc(C#N)ccc1OCC(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000170609143 570865517 /nfs/dbraw/zinc/86/55/17/570865517.db2.gz MGALRRBCJAXUJN-HNNXBMFYSA-N 1 2 376.416 3.009 40 30 GGEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2ccccc2Cl)CC1 ZINC000020139138 1399343254 /nfs/dbraw/zinc/34/32/54/1399343254.db2.gz ZLWCIFYMJFAIMS-LJQANCHMSA-N 1 2 386.931 3.335 40 30 GGEBLO O=[N+]([O-])c1cc(C=[NH+]Nc2ccc(C(F)(F)F)cn2)ccc1N1CCOCC1 ZINC000409085439 231156831 /nfs/dbraw/zinc/15/68/31/231156831.db2.gz CZAWHARRQYQIOL-LSHDLFTRSA-N 1 2 395.341 3.291 40 30 GGEBLO Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000017843615 207091482 /nfs/dbraw/zinc/09/14/82/207091482.db2.gz FNETXHZVXNGZJJ-UHFFFAOYSA-N 1 2 399.454 3.080 40 30 GGEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH+]c[nH]3)[C@H]2c2ccco2)cc1 ZINC000036612940 526024249 /nfs/dbraw/zinc/02/42/49/526024249.db2.gz NSSRMZWPCJRQIE-SFHVURJKSA-N 1 2 377.400 3.132 40 30 GGEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c[nH+]3)[C@H]2c2ccco2)cc1 ZINC000036612940 526024258 /nfs/dbraw/zinc/02/42/58/526024258.db2.gz NSSRMZWPCJRQIE-SFHVURJKSA-N 1 2 377.400 3.132 40 30 GGEBLO C=CCc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1OC ZINC000408705826 527231797 /nfs/dbraw/zinc/23/17/97/527231797.db2.gz OECPMDHCNWYWQY-UHFFFAOYSA-N 1 2 394.471 3.110 40 30 GGEBLO CCN(CC)c1ccc(/C=[NH+]/NC(=S)NCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012651262 1399051681 /nfs/dbraw/zinc/05/16/81/1399051681.db2.gz SDPFBEZJZAIWRO-KGENOOAVSA-N 1 2 385.493 3.439 40 30 GGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408533735 529783403 /nfs/dbraw/zinc/78/34/03/529783403.db2.gz KPJTVRLUYFVTKB-MRXNPFEDSA-N 1 2 384.823 3.008 40 30 GGEBLO C(#Cc1nc(N2CCCC2)nc2c1C[N@H+](Cc1ccccc1)CC2)c1cccnc1 ZINC000019372320 209174211 /nfs/dbraw/zinc/17/42/11/209174211.db2.gz LOBJQTADHMCEHA-UHFFFAOYSA-N 1 2 395.510 3.430 40 30 GGEBLO C(#Cc1nc(N2CCCC2)nc2c1C[N@@H+](Cc1ccccc1)CC2)c1cccnc1 ZINC000019372320 209174216 /nfs/dbraw/zinc/17/42/16/209174216.db2.gz LOBJQTADHMCEHA-UHFFFAOYSA-N 1 2 395.510 3.430 40 30 GGEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2ccc(OC)nc2)CC1 ZINC000012116496 209162754 /nfs/dbraw/zinc/16/27/54/209162754.db2.gz GZPNKAJXQUONTB-UHFFFAOYSA-N 1 2 391.475 3.481 40 30 GGEBLO C#CC[N@@H+](CC(=O)N[C@@H](C)c1cc(OC)ccc1OC)Cc1ccc(C)cc1 ZINC000060099524 518255200 /nfs/dbraw/zinc/25/52/00/518255200.db2.gz KLOPUTNULNLTQG-SFHVURJKSA-N 1 2 380.488 3.325 40 30 GGEBLO C#CC[N@H+](CC(=O)N[C@@H](C)c1cc(OC)ccc1OC)Cc1ccc(C)cc1 ZINC000060099524 518255207 /nfs/dbraw/zinc/25/52/07/518255207.db2.gz KLOPUTNULNLTQG-SFHVURJKSA-N 1 2 380.488 3.325 40 30 GGEBLO Cc1cc(O)c(C[NH+]2CCC(C(N)=O)CC2)c2c1C(=O)/C(=C/c1cccs1)O2 ZINC000094993333 525314422 /nfs/dbraw/zinc/31/44/22/525314422.db2.gz COVUUAPYXLNAER-YVLHZVERSA-N 1 2 398.484 3.076 40 30 GGEBLO NC(=[NH2+])Nc1nc(-c2ccc3c(c2)CCCN3C(=O)c2cccc(F)c2)cs1 ZINC000019293567 527124085 /nfs/dbraw/zinc/12/40/85/527124085.db2.gz WRGVGRZNYMRBSV-UHFFFAOYSA-N 1 2 395.463 3.447 40 30 GGEBLO CC(C)=C1Oc2c(ccc(O)c2C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000218014578 570323810 /nfs/dbraw/zinc/32/38/10/570323810.db2.gz DTCXQLQILFRBER-LSDHHAIUSA-N 1 2 392.455 3.042 40 30 GGEBLO CC(C)=C1Oc2c(ccc(O)c2C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000218014578 570323811 /nfs/dbraw/zinc/32/38/11/570323811.db2.gz DTCXQLQILFRBER-LSDHHAIUSA-N 1 2 392.455 3.042 40 30 GGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C)o1 ZINC000261364381 570447925 /nfs/dbraw/zinc/44/79/25/570447925.db2.gz LDYSXGZAODYNJV-LJQANCHMSA-O 1 2 395.464 3.230 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2Cc2ccn(C)n2)n1 ZINC000585293168 570719026 /nfs/dbraw/zinc/71/90/26/570719026.db2.gz CWGVXPMAMAXNBD-HXUWFJFHSA-N 1 2 388.479 3.256 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2Cc2ccn(C)n2)n1 ZINC000585293168 570719031 /nfs/dbraw/zinc/71/90/31/570719031.db2.gz CWGVXPMAMAXNBD-HXUWFJFHSA-N 1 2 388.479 3.256 40 30 GGEBLO N#CCc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000225777866 231035370 /nfs/dbraw/zinc/03/53/70/231035370.db2.gz OUAGFTMXJLGIPC-UHFFFAOYSA-N 1 2 380.517 3.071 40 30 GGEBLO CCn1c2ccccc2nc1N[NH+]=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000408692690 231095639 /nfs/dbraw/zinc/09/56/39/231095639.db2.gz SETKNYWKYLAVSA-KGENOOAVSA-N 1 2 394.435 3.247 40 30 GGEBLO O=[N+]([O-])c1cc(C=[NH+]Nc2ccc3ccccc3n2)ccc1N1CCOCC1 ZINC000409020487 231148007 /nfs/dbraw/zinc/14/80/07/231148007.db2.gz PUWXOXQBHGUNMU-KGENOOAVSA-N 1 2 377.404 3.426 40 30 GGEBLO CCOc1ccc2nc3c(cc2c1)CN(CCOC)/C(=[NH+]\CCOC)S3 ZINC000013150698 221262790 /nfs/dbraw/zinc/26/27/90/221262790.db2.gz KXFHBLWHCXQIAD-FMQUCBEESA-N 1 2 375.494 3.190 40 30 GGEBLO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)cc1 ZINC000017843397 221385036 /nfs/dbraw/zinc/38/50/36/221385036.db2.gz MLRGEKHOTICUOK-UHFFFAOYSA-N 1 2 375.806 3.448 40 30 GGEBLO N#Cc1ccc(NC(=O)C[NH+]2CCC(c3nnc(-c4ccsc4)o3)CC2)cc1 ZINC000096024404 222373662 /nfs/dbraw/zinc/37/36/62/222373662.db2.gz NLLQUFPQWCYXSZ-UHFFFAOYSA-N 1 2 393.472 3.488 40 30 GGEBLO C/C(=N\NC(=S)N1CCN(c2cccc[nH+]2)CC1)c1cccc2cccnc21 ZINC000016941094 518463789 /nfs/dbraw/zinc/46/37/89/518463789.db2.gz NGNGDVSSBXKDOU-LFVJCYFKSA-N 1 2 390.516 3.051 40 30 GGEBLO C[NH+]=C(Nc1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100567288 523668889 /nfs/dbraw/zinc/66/88/89/523668889.db2.gz BQQQUQMIWJTRAE-MRXNPFEDSA-N 1 2 387.436 3.107 40 30 GGEBLO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408740035 528293498 /nfs/dbraw/zinc/29/34/98/528293498.db2.gz HYJBALPNRIPMBC-OVBDPADQSA-N 1 2 394.500 3.299 40 30 GGEBLO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000048374356 570247624 /nfs/dbraw/zinc/24/76/24/570247624.db2.gz HZMQCPRDLBWATI-MRXNPFEDSA-N 1 2 393.447 3.006 40 30 GGEBLO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000048374356 570247628 /nfs/dbraw/zinc/24/76/28/570247628.db2.gz HZMQCPRDLBWATI-MRXNPFEDSA-N 1 2 393.447 3.006 40 30 GGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OC)c(O)c1 ZINC000261363283 570447998 /nfs/dbraw/zinc/44/79/98/570447998.db2.gz QRZKPMMXYSLFSE-SFHVURJKSA-O 1 2 395.464 3.101 40 30 GGEBLO Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1/C=[NH+]/Nc1ccc([N+](=O)[O-])cc1 ZINC000100563893 570709267 /nfs/dbraw/zinc/70/92/67/570709267.db2.gz ZJUZMFWTGRAJBT-SSDVNMTOSA-N 1 2 386.371 3.315 40 30 GGEBLO COc1cc(C#N)ccc1OCC(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000170609145 570865463 /nfs/dbraw/zinc/86/54/63/570865463.db2.gz MGALRRBCJAXUJN-OAHLLOKOSA-N 1 2 376.416 3.009 40 30 GGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408533730 529783225 /nfs/dbraw/zinc/78/32/25/529783225.db2.gz KPJTVRLUYFVTKB-INIZCTEOSA-N 1 2 384.823 3.008 40 30 GGEBLO O=[N+]([O-])c1ccc(N[NH2+]C=CC(O)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1 ZINC000006511512 204181586 /nfs/dbraw/zinc/18/15/86/204181586.db2.gz XZQOIJPSUCREFO-JJPRUIFNSA-N 1 2 390.196 3.147 40 30 GGEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2nnc(C)s2)CC1 ZINC000072347668 519267790 /nfs/dbraw/zinc/26/77/90/519267790.db2.gz OYKFJUVNIBIFQP-UHFFFAOYSA-N 1 2 382.493 3.237 40 30 GGEBLO COc1cc(/C=C/C(=O)OCc2cn3cc(C)ccc3[nH+]2)ccc1OCC#N ZINC000016250459 521936143 /nfs/dbraw/zinc/93/61/43/521936143.db2.gz SQMIFPOFXVOYIO-VMPITWQZSA-N 1 2 377.400 3.310 40 30 GGEBLO C[NH+]=C(Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000018113917 523671722 /nfs/dbraw/zinc/67/17/22/523671722.db2.gz BQQQUQMIWJTRAE-INIZCTEOSA-N 1 2 387.436 3.107 40 30 GGEBLO Cc1ccc(NC2=NC3(CC[NH+](Cc4ccccc4)CC3)C(C#N)=C(O)N2)cc1 ZINC000020673361 525269834 /nfs/dbraw/zinc/26/98/34/525269834.db2.gz KOBOBMAPZVGNTO-HXUWFJFHSA-N 1 2 387.487 3.067 40 30 GGEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH+]c[nH]3)[C@@H]2c2ccco2)cc1 ZINC000036612939 526024521 /nfs/dbraw/zinc/02/45/21/526024521.db2.gz NSSRMZWPCJRQIE-GOSISDBHSA-N 1 2 377.400 3.132 40 30 GGEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c[nH+]3)[C@@H]2c2ccco2)cc1 ZINC000036612939 526024526 /nfs/dbraw/zinc/02/45/26/526024526.db2.gz NSSRMZWPCJRQIE-GOSISDBHSA-N 1 2 377.400 3.132 40 30 GGEBLO CCCCCCN(CC[NH+]1CCOCC1)C(=O)[C@H](C)Oc1ccccc1C#N ZINC000048343289 570239859 /nfs/dbraw/zinc/23/98/59/570239859.db2.gz CZNGRYUFZFFOCU-IBGZPJMESA-N 1 2 387.524 3.067 40 30 GGEBLO COC(=O)[C@@H](c1ccccc1Cl)N1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000024825896 570307276 /nfs/dbraw/zinc/30/72/76/570307276.db2.gz PIQVLMYYESIPCT-HXUWFJFHSA-N 1 2 383.879 3.244 40 30 GGEBLO CN(CCO)c1ccc(/C=[NH+]/NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000008125231 570327132 /nfs/dbraw/zinc/32/71/32/570327132.db2.gz UIPXKWVSNJKTBP-WSDLNYQXSA-N 1 2 396.438 3.454 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2Cc2ccn(C)n2)n1 ZINC000585293167 570719131 /nfs/dbraw/zinc/71/91/31/570719131.db2.gz CWGVXPMAMAXNBD-FQEVSTJZSA-N 1 2 388.479 3.256 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2Cc2ccn(C)n2)n1 ZINC000585293167 570719134 /nfs/dbraw/zinc/71/91/34/570719134.db2.gz CWGVXPMAMAXNBD-FQEVSTJZSA-N 1 2 388.479 3.256 40 30 GGEBLO N#Cc1ccc(C[NH+]2CCN(C(=O)COc3ccc(F)cc3Cl)CC2)cc1 ZINC000019600150 1399332503 /nfs/dbraw/zinc/33/25/03/1399332503.db2.gz XTQQGPFJRHOCMG-UHFFFAOYSA-N 1 2 387.842 3.074 40 30 GGEBLO C=CC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2ccccc2Cl)CC1 ZINC000020139142 1399343062 /nfs/dbraw/zinc/34/30/62/1399343062.db2.gz ZLWCIFYMJFAIMS-IBGZPJMESA-N 1 2 386.931 3.335 40 30 GGEBLO CCn1c2ccccc2nc1N[NH+]=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000408692110 231095296 /nfs/dbraw/zinc/09/52/96/231095296.db2.gz DPUYZUAFVXHSKR-STZFKDTASA-N 1 2 394.435 3.247 40 30 GGEBLO COCc1cc(C)nc(N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)c1C#N ZINC000409006763 231146254 /nfs/dbraw/zinc/14/62/54/231146254.db2.gz KTYXVRUDDOSPSW-WSDLNYQXSA-N 1 2 394.435 3.363 40 30 GGEBLO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc(-c4ccccc4F)on3)CC2)cc1 ZINC000040087357 207337403 /nfs/dbraw/zinc/33/74/03/207337403.db2.gz GZZBCMVJZIHUNQ-UHFFFAOYSA-N 1 2 390.418 3.310 40 30 GGEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2nnc(CC)s2)CC1 ZINC000019523671 519267055 /nfs/dbraw/zinc/26/70/55/519267055.db2.gz LMXFTOTZNGYTBZ-UHFFFAOYSA-N 1 2 396.520 3.491 40 30 GGEBLO CC1CCC2(CC1)[NH+]=C(N1CCN(c3ccc(Cl)cc3)CC1)NC(=O)C2C#N ZINC000020636698 520966323 /nfs/dbraw/zinc/96/63/23/520966323.db2.gz UMNDGXYARCEORQ-GFBDMGBSSA-N 1 2 399.926 3.036 40 30 GGEBLO COC(=O)c1ccc(C[N@H+](C)CC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1 ZINC000026208425 521999566 /nfs/dbraw/zinc/99/95/66/521999566.db2.gz KGMGAOOJFANVEX-UHFFFAOYSA-N 1 2 393.487 3.469 40 30 GGEBLO COC(=O)c1ccc(C[N@@H+](C)CC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1 ZINC000026208425 521999575 /nfs/dbraw/zinc/99/95/75/521999575.db2.gz KGMGAOOJFANVEX-UHFFFAOYSA-N 1 2 393.487 3.469 40 30 GGEBLO C[C@H](NNC(=S)N1CCN(c2cccc[nH+]2)CC1)c1nccc2ccccc21 ZINC000005550668 524870417 /nfs/dbraw/zinc/87/04/17/524870417.db2.gz KLYOLLLMOLFUSQ-INIZCTEOSA-N 1 2 392.532 3.303 40 30 GGEBLO Cc1ccc(S(=O)(=O)OC[C@H]2COc3ccc4[nH+]c(C)ccc4c3O2)cc1 ZINC000071256092 525623060 /nfs/dbraw/zinc/62/30/60/525623060.db2.gz MYHBOPKOGIKIFF-OAHLLOKOSA-N 1 2 385.441 3.397 40 30 GGEBLO Cc1ccc(S(=O)(=O)OC[C@@H]2COc3ccc4[nH+]c(C)ccc4c3O2)cc1 ZINC000071256091 525623500 /nfs/dbraw/zinc/62/35/00/525623500.db2.gz MYHBOPKOGIKIFF-HNNXBMFYSA-N 1 2 385.441 3.397 40 30 GGEBLO N#Cc1cccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccncc3)no2)c1 ZINC000015675632 560094785 /nfs/dbraw/zinc/09/47/85/560094785.db2.gz IWNZDNBSXYAYAX-IBGZPJMESA-N 1 2 383.415 3.026 40 30 biogenic,in-vitro GGEBLO Cc1cccc(OCCC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1C ZINC000024668750 570278671 /nfs/dbraw/zinc/27/86/71/570278671.db2.gz JBAMBFRRZMLDPW-UHFFFAOYSA-N 1 2 377.488 3.288 40 30 GGEBLO CC(C)CNC(=O)C[NH+]1CCN(c2nc(C(F)(F)F)nc3ccccc32)CC1 ZINC000024717382 570390369 /nfs/dbraw/zinc/39/03/69/570390369.db2.gz CIJBLRIZOGBPBV-UHFFFAOYSA-N 1 2 395.429 3.383 40 30 GGEBLO C/C(=N/NC(=S)N1CCN(c2cccc[nH+]2)CC1)c1cccc2cccnc21 ZINC000005551188 570445071 /nfs/dbraw/zinc/44/50/71/570445071.db2.gz NGNGDVSSBXKDOU-JLPGSUDCSA-N 1 2 390.516 3.051 40 30 GGEBLO O=[N+]([O-])c1ccc(N[NH2+]C=CC(O)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1 ZINC000005854366 570459328 /nfs/dbraw/zinc/45/93/28/570459328.db2.gz XZQOIJPSUCREFO-LMXLVEHLSA-N 1 2 390.196 3.147 40 30 GGEBLO O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/CCC[NH+]2CCOCC2)c1O ZINC000006228739 570472504 /nfs/dbraw/zinc/47/25/04/570472504.db2.gz XPXIRKJDRPXVCC-CJLVFECKSA-N 1 2 383.448 3.032 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2[nH+]ccn2C)n1 ZINC000585292754 570717383 /nfs/dbraw/zinc/71/73/83/570717383.db2.gz AGRGTYNASCKZNK-IBGZPJMESA-N 1 2 388.479 3.256 40 30 GGEBLO Cc1[nH+]c[nH]c1CN1CC(F)(F)C[C@]2(CCCN(c3cccc(C#N)c3)C2=O)C1 ZINC000306128895 212046150 /nfs/dbraw/zinc/04/61/50/212046150.db2.gz HNUVRURVNUENPI-HXUWFJFHSA-N 1 2 399.445 3.244 40 30 GGEBLO C=C(C)Cn1nc(C)c(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c1C ZINC000012122809 209165160 /nfs/dbraw/zinc/16/51/60/209165160.db2.gz OSIHEWKLZUSAJQ-UHFFFAOYSA-N 1 2 390.491 3.192 40 30 GGEBLO C=C(C)Cn1nc(C)c(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c1C ZINC000012122809 209165176 /nfs/dbraw/zinc/16/51/76/209165176.db2.gz OSIHEWKLZUSAJQ-UHFFFAOYSA-N 1 2 390.491 3.192 40 30 GGEBLO N#CC1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+]C12CCCCCC2 ZINC000010342442 136199333 /nfs/dbraw/zinc/19/93/33/136199333.db2.gz UIFYGCDERRPJPN-GOSISDBHSA-N 1 2 399.926 3.181 40 30 GGEBLO C=CC[N@H+](Cc1cccs1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000014233991 518791582 /nfs/dbraw/zinc/79/15/82/518791582.db2.gz JHACYHKNRAPNPX-UHFFFAOYSA-N 1 2 389.502 3.329 40 30 GGEBLO C=CC[N@@H+](Cc1cccs1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000014233991 518791590 /nfs/dbraw/zinc/79/15/90/518791590.db2.gz JHACYHKNRAPNPX-UHFFFAOYSA-N 1 2 389.502 3.329 40 30 GGEBLO Cc1cc(C)n(-c2ccc(C(N)=[NH+]OCc3cc4c(c(Cl)c3)OCO4)cn2)n1 ZINC000072054536 524477304 /nfs/dbraw/zinc/47/73/04/524477304.db2.gz UFXGNNOPOFZRIK-UHFFFAOYSA-N 1 2 399.838 3.103 40 30 GGEBLO [NH2+]=C(Nc1nc(-c2ccccc2)cc(=O)[nH]1)N1CCC(Cc2ccccc2)CC1 ZINC000019819806 526812996 /nfs/dbraw/zinc/81/29/96/526812996.db2.gz QCJNJQUAEMUSIG-UHFFFAOYSA-N 1 2 387.487 3.338 40 30 GGEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cccnc2)CC1 ZINC000012116467 570228994 /nfs/dbraw/zinc/22/89/94/570228994.db2.gz XETBEWIRTCTUII-UHFFFAOYSA-N 1 2 375.476 3.150 40 30 GGEBLO N#Cc1ccc(C[NH+]2CCN(C(=O)Cc3ccc(OC(F)F)cc3)CC2)cc1 ZINC000023796990 570332827 /nfs/dbraw/zinc/33/28/27/570332827.db2.gz QPWRNFVTWNGWMW-UHFFFAOYSA-N 1 2 385.414 3.047 40 30 GGEBLO CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000006464402 570481175 /nfs/dbraw/zinc/48/11/75/570481175.db2.gz KYDDMSPADNURKW-FYJGNVAPSA-N 1 2 385.420 3.282 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2Cc2cn(C)cn2)n1 ZINC000585294419 570719152 /nfs/dbraw/zinc/71/91/52/570719152.db2.gz QZFHRPYCBBJHNF-FQEVSTJZSA-N 1 2 388.479 3.256 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2Cc2cn(C)cn2)n1 ZINC000585294419 570719153 /nfs/dbraw/zinc/71/91/53/570719153.db2.gz QZFHRPYCBBJHNF-FQEVSTJZSA-N 1 2 388.479 3.256 40 30 GGEBLO CCOC(=O)c1cnn(-c2ncnc3sc4c(c32)CCCC4)c1/[NH+]=C/N(C)C ZINC000002680206 570949865 /nfs/dbraw/zinc/94/98/65/570949865.db2.gz BAYGAWLCUNRWHO-SSDVNMTOSA-N 1 2 398.492 3.154 40 30 GGEBLO Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc(N)cc(C)[nH+]2)c1C#N ZINC000008747445 1398845380 /nfs/dbraw/zinc/84/53/80/1398845380.db2.gz XITRJTNBIGXFQV-UHFFFAOYSA-N 1 2 396.476 3.029 40 30 GGEBLO Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)cc1 ZINC000408953912 231135075 /nfs/dbraw/zinc/13/50/75/231135075.db2.gz QOPAGZRFAYZKME-RCCKNPSSSA-N 1 2 382.489 3.164 40 30 GGEBLO O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+]Nc2ccc(C(F)(F)F)cn2)c1 ZINC000409066604 231154285 /nfs/dbraw/zinc/15/42/85/231154285.db2.gz PCKQHWHWAJBXIU-YVNNLAQVSA-N 1 2 395.341 3.291 40 30 GGEBLO C#CC[N@@H+](CC(=O)N[C@H](C)c1cc(OC)ccc1OC)Cc1ccc(C)cc1 ZINC000060099525 518255721 /nfs/dbraw/zinc/25/57/21/518255721.db2.gz KLOPUTNULNLTQG-GOSISDBHSA-N 1 2 380.488 3.325 40 30 GGEBLO C#CC[N@H+](CC(=O)N[C@H](C)c1cc(OC)ccc1OC)Cc1ccc(C)cc1 ZINC000060099525 518255728 /nfs/dbraw/zinc/25/57/28/518255728.db2.gz KLOPUTNULNLTQG-GOSISDBHSA-N 1 2 380.488 3.325 40 30 GGEBLO CC1CCC2(CC1)[NH+]=C(N1CCN(c3ccc(Cl)cc3)CC1)NC(=O)C2C#N ZINC000020636700 520966745 /nfs/dbraw/zinc/96/67/45/520966745.db2.gz UMNDGXYARCEORQ-BPVAQJAMSA-N 1 2 399.926 3.036 40 30 GGEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccccn2)CC1 ZINC000012116502 570235354 /nfs/dbraw/zinc/23/53/54/570235354.db2.gz IIAGIMLTGWUEBL-UHFFFAOYSA-N 1 2 375.476 3.150 40 30 GGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2[nH+]ccn2C)n1 ZINC000585292755 570717165 /nfs/dbraw/zinc/71/71/65/570717165.db2.gz AGRGTYNASCKZNK-LJQANCHMSA-N 1 2 388.479 3.256 40 30 GGEBLO C[N@H+](CCOc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)n1CC#N ZINC000058340171 1407814168 /nfs/dbraw/zinc/81/41/68/1407814168.db2.gz CHAREHZHBWOFEY-UHFFFAOYSA-N 1 2 382.851 3.084 40 30 GGEBLO C[N@@H+](CCOc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)n1CC#N ZINC000058340171 1407814174 /nfs/dbraw/zinc/81/41/74/1407814174.db2.gz CHAREHZHBWOFEY-UHFFFAOYSA-N 1 2 382.851 3.084 40 30 GGEBLO