smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(C#CC2(O)CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003779682 581095891 /nfs/dbraw/zinc/09/58/91/581095891.db2.gz LXNMJIMFUJADFH-IWCJZZDYSA-N 0 0 389.412 -0.933 10 30 GBEERN Nc1nc(N=NCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003932652 581095984 /nfs/dbraw/zinc/09/59/84/581095984.db2.gz XJFMHMFFBSOEPR-DNZQAUTHSA-N 0 0 391.432 -0.002 10 30 investigational GBEERN C[C@H](C(/C=N/NC(N)=S)=N/NC(N)=S)N1C(=O)c2ccccc2C1=O ZINC000005766502 206292591 /nfs/dbraw/zinc/29/25/91/206292591.db2.gz OPXFZJLGAZHBMA-VTEDWXGKSA-N 0 0 377.455 -0.321 10 30 GBEERN CCCCC#Cc1nc2c(ncn2[C@H]2O[C@@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(N)n1 ZINC000006386425 212081595 /nfs/dbraw/zinc/08/15/95/212081595.db2.gz FDEACFAXFCKCHZ-LWGWVAHUSA-N 0 0 388.428 -0.295 10 30 GBEERN CC1CC(=O)C(=O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@H]5[C@@H](C)[C@H]4O ZINC000008221334 204266609 /nfs/dbraw/zinc/26/66/09/204266609.db2.gz FJHVIRYYVWNHSM-FOSMHHDRSA-N 0 0 394.420 -0.863 10 30 biogenic,in-vitro GBEERN CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C#N)OC(C)=O ZINC000008612726 204282342 /nfs/dbraw/zinc/28/23/42/204282342.db2.gz INCBLRCTSZYSJE-JJXSEGSLSA-N 0 0 387.341 -0.200 10 30 GBEERN Cc1c(NC(=O)CON=C(N)c2nonc2N)c(=O)n(-c2ccccc2)n1C ZINC000020076861 525835282 /nfs/dbraw/zinc/83/52/82/525835282.db2.gz MEJNXRURCVZYGR-UHFFFAOYSA-N 0 0 386.372 -0.275 10 30 GBEERN CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@H](O)[C@H]2O)c(N)n1 ZINC000026725766 519904298 /nfs/dbraw/zinc/90/42/98/519904298.db2.gz FDEACFAXFCKCHZ-ZUMXRPEOSA-N 0 0 388.428 -0.295 10 30 in-vitro GBEERN C#CCOC[C@H](O)CN1CCN(Cc2nc(C(=O)NCC3CC3)co2)CC1 ZINC000034677426 518313448 /nfs/dbraw/zinc/31/34/48/518313448.db2.gz QTWZALSOVLHEBA-MRXNPFEDSA-N 0 0 376.457 -0.057 10 30 GBEERN C#CCOC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCC3CC3)co2)CC1 ZINC000034677427 518305624 /nfs/dbraw/zinc/30/56/24/518305624.db2.gz QTWZALSOVLHEBA-INIZCTEOSA-N 0 0 376.457 -0.057 10 30 GBEERN CC(=O)/C=C/[C@]1(O)[C@@H](C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C ZINC000035271348 221814704 /nfs/dbraw/zinc/81/47/04/221814704.db2.gz ISXANBIHUVHPID-OESQVIGSSA-N 0 0 388.457 -0.496 10 30 GBEERN C=CCn1c2nn(CC(N)=O)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481495 519271797 /nfs/dbraw/zinc/27/17/97/519271797.db2.gz WLIABWQXRSPPIG-UHFFFAOYSA-N 0 0 384.396 -0.380 10 30 GBEERN CC(=O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000036400271 291093678 /nfs/dbraw/zinc/09/36/78/291093678.db2.gz UUBHXYINEPOWQI-XHWTUMPSSA-N 0 0 388.457 -0.352 10 30 biogenic,in-vitro GBEERN CS(=O)(=O)OCCOCCOCCOCCOCCOS(C)(=O)=O ZINC000072400287 525229412 /nfs/dbraw/zinc/22/94/12/525229412.db2.gz BGCFJPQXVQSYIS-UHFFFAOYSA-N 0 0 394.464 -0.995 10 30 in-vitro GBEERN CC(=O)OC[C@H]1O[C@](F)(C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095921489 571095222 /nfs/dbraw/zinc/09/52/22/571095222.db2.gz KECVBZMPOOTOSB-GZBLMMOJSA-N 0 0 375.305 -0.067 10 30 GBEERN C[C@H](C(/C=N/NC(N)=S)=N\NC(N)=S)N1C(=O)c2ccccc2C1=O ZINC000103660853 525925381 /nfs/dbraw/zinc/92/53/81/525925381.db2.gz OPXFZJLGAZHBMA-OKONTYCJSA-N 0 0 377.455 -0.321 10 30 GBEERN CCCNC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC ZINC000117679660 570332677 /nfs/dbraw/zinc/33/26/77/570332677.db2.gz XGWSRLSPWIEMLQ-LXFSFDBISA-N 0 0 397.472 -0.025 10 30 GBEERN C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2COCCN2CC2CCC2)CC1 ZINC000188421623 1073887627 /nfs/dbraw/zinc/88/76/27/1073887627.db2.gz FXCQZRKQTUTQRF-SFHVURJKSA-N 0 0 376.501 -0.229 10 30 GBEERN C#CCNC(=O)CN1CCCN(C(=O)[C@H]2COCCN2CC2CCC2)CC1 ZINC000188421647 1073887955 /nfs/dbraw/zinc/88/79/55/1073887955.db2.gz FXCQZRKQTUTQRF-GOSISDBHSA-N 0 0 376.501 -0.229 10 30 GBEERN Nc1nc(N=NCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000255004279 231043390 /nfs/dbraw/zinc/04/33/90/231043390.db2.gz XJFMHMFFBSOEPR-XNIJJKJLSA-N 0 0 391.432 -0.002 10 30 GBEERN CCCNC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@H](C)CC ZINC000256010793 570898277 /nfs/dbraw/zinc/89/82/77/570898277.db2.gz XGWSRLSPWIEMLQ-FQKPHLNHSA-N 0 0 397.472 -0.025 10 30 GBEERN CCCNC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)OC)[C@H](C)CC ZINC000256010794 209046284 /nfs/dbraw/zinc/04/62/84/209046284.db2.gz XGWSRLSPWIEMLQ-QMIVOQANSA-N 0 0 397.472 -0.025 10 30 GBEERN CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCCN1CCS(=O)(=O)CC1 ZINC000328752941 530087424 /nfs/dbraw/zinc/08/74/24/530087424.db2.gz DDJWOYZVLMJVON-CYBMUJFWSA-N 0 0 381.520 -0.123 10 30 GBEERN CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCCN1CCS(=O)(=O)CC1 ZINC000328752949 530087196 /nfs/dbraw/zinc/08/71/96/530087196.db2.gz DDJWOYZVLMJVON-ZDUSSCGKSA-N 0 0 381.520 -0.123 10 30 GBEERN CC(=O)N1CCN(C(=O)CCNC(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)CC1 ZINC000328867991 1073138769 /nfs/dbraw/zinc/13/87/69/1073138769.db2.gz HEFHQPZPEAQKLL-CVEARBPZSA-N 0 0 381.477 -0.614 10 30 GBEERN CC(=O)N1CCN(C(=O)CCNC(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)CC1 ZINC000328867994 1073138692 /nfs/dbraw/zinc/13/86/92/1073138692.db2.gz HEFHQPZPEAQKLL-HOTGVXAUSA-N 0 0 381.477 -0.614 10 30 GBEERN O=C(CN1CCS(=O)(=O)CC1)NCCN1CCN(C(=O)C2CCC2)CC1 ZINC000328914749 1072212418 /nfs/dbraw/zinc/21/24/18/1072212418.db2.gz JCUGEIDTGXPHQM-UHFFFAOYSA-N 0 0 386.518 -0.382 10 30 GBEERN Cn1c(=O)ccn(CC(=O)NCCN2CCN(C(=O)C3CCC3)CC2)c1=O ZINC000328936456 1072215395 /nfs/dbraw/zinc/21/53/95/1072215395.db2.gz QVSZXQRRXFJFIL-UHFFFAOYSA-N 0 0 377.445 -0.552 10 30 GBEERN C[C@@H]1OCC[C@@H]1NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 ZINC000328944691 530209888 /nfs/dbraw/zinc/20/98/88/530209888.db2.gz UWHJRHSRBWSHMF-KBPBESRZSA-N 0 0 375.495 -0.812 10 30 GBEERN C[C@@H]1OCC[C@H]1NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 ZINC000328944692 530097662 /nfs/dbraw/zinc/09/76/62/530097662.db2.gz UWHJRHSRBWSHMF-UONOGXRCSA-N 0 0 375.495 -0.812 10 30 GBEERN CN1CCO[C@H]2CCN(C(=O)Nc3cnn(CC(=O)N4CCOCC4)c3)C[C@H]21 ZINC000328998117 1073145808 /nfs/dbraw/zinc/14/58/08/1073145808.db2.gz WVNSTJLJBPGNRN-CVEARBPZSA-N 0 0 392.460 -0.308 10 30 GBEERN CN1CCO[C@H]2CCN(C(=O)Nc3cnn(CC(=O)N4CCOCC4)c3)C[C@@H]21 ZINC000328998127 1073145775 /nfs/dbraw/zinc/14/57/75/1073145775.db2.gz WVNSTJLJBPGNRN-HOTGVXAUSA-N 0 0 392.460 -0.308 10 30 GBEERN CN1CCO[C@@H]2CCN(C(=O)Nc3cnn(CC(=O)N4CCOCC4)c3)C[C@H]21 ZINC000328998128 1073145654 /nfs/dbraw/zinc/14/56/54/1073145654.db2.gz WVNSTJLJBPGNRN-HZPDHXFCSA-N 0 0 392.460 -0.308 10 30 GBEERN CN1CCO[C@@H]2CCN(C(=O)Nc3cnn(CC(=O)N4CCOCC4)c3)C[C@@H]21 ZINC000328998129 1073145782 /nfs/dbraw/zinc/14/57/82/1073145782.db2.gz WVNSTJLJBPGNRN-JKSUJKDBSA-N 0 0 392.460 -0.308 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC(=O)N1C1CC1 ZINC000329000378 1073343954 /nfs/dbraw/zinc/34/39/54/1073343954.db2.gz VPVWVEJHDYLLSD-IXPVHAAZSA-N 0 0 381.458 -0.085 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)CC(=O)N1C1CC1 ZINC000329000379 1073344044 /nfs/dbraw/zinc/34/40/44/1073344044.db2.gz VPVWVEJHDYLLSD-JVLSTEMRSA-N 0 0 381.458 -0.085 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)NC[C@H]2CCN(S(C)(=O)=O)C2)CC(=O)N1C ZINC000329060165 1073346244 /nfs/dbraw/zinc/34/62/44/1073346244.db2.gz NHOYMMPMZUINGO-LALPHHSUSA-N 0 0 398.489 -0.523 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)CC(=O)N1C ZINC000329060169 1073346382 /nfs/dbraw/zinc/34/63/82/1073346382.db2.gz NHOYMMPMZUINGO-YWPYICTPSA-N 0 0 398.489 -0.523 10 30 GBEERN CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)N[C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329160818 1073352065 /nfs/dbraw/zinc/35/20/65/1073352065.db2.gz DZCZETVTGCTYQO-ZQDZILKHSA-N 0 0 378.433 -0.156 10 30 GBEERN O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CCC[C@](O)(C(=O)N2CCCC2)C1 ZINC000329182414 1073354289 /nfs/dbraw/zinc/35/42/89/1073354289.db2.gz NSOSOPOQBFULEJ-JJRVBVJISA-N 0 0 378.433 -0.419 10 30 GBEERN O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CCC[C@@](O)(C(=O)N2CCCC2)C1 ZINC000329182419 1073354428 /nfs/dbraw/zinc/35/44/28/1073354428.db2.gz NSOSOPOQBFULEJ-VBQJREDUSA-N 0 0 378.433 -0.419 10 30 GBEERN CC(C)S(=O)(=O)N1CCC(NC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329195926 1073353945 /nfs/dbraw/zinc/35/39/45/1073353945.db2.gz SSEZXVHGQFXMJA-UONOGXRCSA-N 0 0 386.478 -0.076 10 30 GBEERN CNS(=O)(=O)C1CCN(C(=O)N[C@@H]2CC(=O)N(C)[C@H]2c2ccnn2C)CC1 ZINC000329198065 1073355254 /nfs/dbraw/zinc/35/52/54/1073355254.db2.gz AGSRIOHDFDJUCF-IUODEOHRSA-N 0 0 398.489 -0.381 10 30 GBEERN Cc1cnn(C[C@@H]2CN(C(=O)NCCC(=O)N3CCN(C)CC3)CCO2)c1 ZINC000329234944 1073356709 /nfs/dbraw/zinc/35/67/09/1073356709.db2.gz IFERCMOMLAXNIM-INIZCTEOSA-N 0 0 378.477 -0.030 10 30 GBEERN Cc1cnn(C[C@H]2CN(C(=O)NCCC(=O)N3CCN(C)CC3)CCO2)c1 ZINC000329234945 1073356730 /nfs/dbraw/zinc/35/67/30/1073356730.db2.gz IFERCMOMLAXNIM-MRXNPFEDSA-N 0 0 378.477 -0.030 10 30 GBEERN CN1CCN(C(=O)C2CCN(C([O-])=[NH+][C@H]3COC[C@H]3n3ccnn3)CC2)CC1 ZINC000329252243 1073357362 /nfs/dbraw/zinc/35/73/62/1073357362.db2.gz BWCXUZUHZLTSNK-JKSUJKDBSA-N 0 0 391.476 -0.382 10 30 GBEERN CS(=O)(=O)N1CCC[C@@H]1CNC(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1 ZINC000329268345 1073358255 /nfs/dbraw/zinc/35/82/55/1073358255.db2.gz ICAQBWVNLUSPTF-HZSPNIEDSA-N 0 0 389.474 -0.227 10 30 GBEERN Cn1cc(N2CCC[C@@H](NC(=O)N3CC[C@]4(C3)NC(=O)N(C)C4=O)C2=O)cn1 ZINC000329282844 1073358358 /nfs/dbraw/zinc/35/83/58/1073358358.db2.gz NCBBNUGFGVUUTF-SJKOYZFVSA-N 0 0 389.416 -0.340 10 30 GBEERN Cn1cc(N2CCC[C@H](NC(=O)N3CC[C@]4(C3)NC(=O)N(C)C4=O)C2=O)cn1 ZINC000329282846 1073358072 /nfs/dbraw/zinc/35/80/72/1073358072.db2.gz NCBBNUGFGVUUTF-YVEFUNNKSA-N 0 0 389.416 -0.340 10 30 GBEERN CCc1nc2n(n1)C[C@@H]([NH+]=C([O-])NCCC(=O)N1CCN(C(C)=O)CC1)CC2 ZINC000329305167 1073358734 /nfs/dbraw/zinc/35/87/34/1073358734.db2.gz OOVFUTWLDQKSIE-AWEZNQCLSA-N 0 0 391.476 -0.260 10 30 GBEERN CCc1nc2n(n1)C[C@H]([NH+]=C([O-])NCCC(=O)N1CCN(C(C)=O)CC1)CC2 ZINC000329305171 1073358791 /nfs/dbraw/zinc/35/87/91/1073358791.db2.gz OOVFUTWLDQKSIE-CQSZACIVSA-N 0 0 391.476 -0.260 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)N2CC[C@@]3(C2)NC(=O)N(C)C3=O)CC(=O)N1C ZINC000329341492 1073360330 /nfs/dbraw/zinc/36/03/30/1073360330.db2.gz OZXIYFMYQVHWMI-JUKMUDQWSA-N 0 0 389.416 -0.564 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)N2CC[C@]3(C2)NC(=O)N(C)C3=O)CC(=O)N1C ZINC000329341494 1073360358 /nfs/dbraw/zinc/36/03/58/1073360358.db2.gz OZXIYFMYQVHWMI-OMXAPOSASA-N 0 0 389.416 -0.564 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)N2CCc3c(ncn(C)c3=O)C2)CC(=O)N1C ZINC000329352012 1073361153 /nfs/dbraw/zinc/36/11/53/1073361153.db2.gz UIYXUWBAHMMRLS-MLGOLLRUSA-N 0 0 385.428 -0.242 10 30 GBEERN C[C@H]1CN(C(=O)N[C@@H]2CCCN(S(=O)(=O)C3CC3)C2)CCS1(=O)=O ZINC000329413941 530289666 /nfs/dbraw/zinc/28/96/66/530289666.db2.gz CQWQECMOWNZJAO-NWDGAFQWSA-N 0 0 379.504 -0.024 10 30 GBEERN C[C@@H]1CN(C(=O)N[C@@H]2CCCN(S(=O)(=O)C3CC3)C2)CCS1(=O)=O ZINC000329413943 530289526 /nfs/dbraw/zinc/28/95/26/530289526.db2.gz CQWQECMOWNZJAO-VXGBXAGGSA-N 0 0 379.504 -0.024 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)N2CCOC[C@H]2c2ncnn2C)CC(=O)N1C ZINC000329427668 1073363798 /nfs/dbraw/zinc/36/37/98/1073363798.db2.gz GTXLULIUHIXVLN-OSAQELSMSA-N 0 0 388.432 -0.192 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)N2CCOC[C@@H]2c2ncnn2C)CC(=O)N1C ZINC000329427669 1073363843 /nfs/dbraw/zinc/36/38/43/1073363843.db2.gz GTXLULIUHIXVLN-UXIGCNINSA-N 0 0 388.432 -0.192 10 30 GBEERN O=S1(=O)CCCN1[C@@H]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329441906 1073363834 /nfs/dbraw/zinc/36/38/34/1073363834.db2.gz KFPYFZNQWNQNTK-HZSPNIEDSA-N 0 0 384.462 -0.368 10 30 GBEERN O=S1(=O)CCCN1[C@H]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329441907 1073364218 /nfs/dbraw/zinc/36/42/18/1073364218.db2.gz KFPYFZNQWNQNTK-MELADBBJSA-N 0 0 384.462 -0.368 10 30 GBEERN CN(C[C@H]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1)S(C)(=O)=O ZINC000329443893 1073364048 /nfs/dbraw/zinc/36/40/48/1073364048.db2.gz KNBPZJDACWRTGA-HZSPNIEDSA-N 0 0 386.478 -0.265 10 30 GBEERN CN(C[C@@H]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1)S(C)(=O)=O ZINC000329443897 1073364116 /nfs/dbraw/zinc/36/41/16/1073364116.db2.gz KNBPZJDACWRTGA-MELADBBJSA-N 0 0 386.478 -0.265 10 30 GBEERN Cc1noc(CN2CCN(C(=O)N[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)n1 ZINC000329463319 1072480824 /nfs/dbraw/zinc/48/08/24/1072480824.db2.gz UBJUTJKZABOUBT-CYBMUJFWSA-N 0 0 386.478 -0.166 10 30 GBEERN Cc1noc(CN2CCN(C(=O)N[C@H]3CCCN(S(C)(=O)=O)C3)CC2)n1 ZINC000329463320 1072505516 /nfs/dbraw/zinc/50/55/16/1072505516.db2.gz UBJUTJKZABOUBT-ZDUSSCGKSA-N 0 0 386.478 -0.166 10 30 GBEERN CCN(C1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1)S(C)(=O)=O ZINC000329483507 1073365771 /nfs/dbraw/zinc/36/57/71/1073365771.db2.gz QEHFVVABVJZJMS-UONOGXRCSA-N 0 0 386.478 -0.122 10 30 GBEERN CCS(=O)(=O)N(C)C1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329499760 1073365904 /nfs/dbraw/zinc/36/59/04/1073365904.db2.gz VPWBEDTZPVOMLU-UONOGXRCSA-N 0 0 386.478 -0.122 10 30 GBEERN C[C@@H](NC(=O)CCn1nc2ccccn2c1=O)C(=O)N1CCS(=O)(=O)CC1 ZINC000329505860 1072510400 /nfs/dbraw/zinc/51/04/00/1072510400.db2.gz ZOCICJMKMDGSQQ-GFCCVEGCSA-N 0 0 395.441 -0.512 10 30 GBEERN C[C@H](NC(=O)CCn1nc2ccccn2c1=O)C(=O)N1CCS(=O)(=O)CC1 ZINC000329505861 1072510550 /nfs/dbraw/zinc/51/05/50/1072510550.db2.gz ZOCICJMKMDGSQQ-LBPRGKRZSA-N 0 0 395.441 -0.512 10 30 GBEERN C[C@@H](C(=O)N1CCCC1)N1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329514322 1073366595 /nfs/dbraw/zinc/36/65/95/1073366595.db2.gz YEJZSYJCIFLMNL-HRCADAONSA-N 0 0 391.476 -0.240 10 30 GBEERN C[C@H](C(=O)N1CCCC1)N1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329514324 1073366318 /nfs/dbraw/zinc/36/63/18/1073366318.db2.gz YEJZSYJCIFLMNL-OWCLPIDISA-N 0 0 391.476 -0.240 10 30 GBEERN O=C(CN1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1)N1CCCCC1 ZINC000329523840 1073367425 /nfs/dbraw/zinc/36/74/25/1073367425.db2.gz RVMQEABUBQYTKC-JKSUJKDBSA-N 0 0 391.476 -0.238 10 30 GBEERN COCC(=O)N1CCN(C(=O)NCCN2CCN(C(=O)C3CCC3)CC2)CC1 ZINC000329554260 1072514662 /nfs/dbraw/zinc/51/46/62/1072514662.db2.gz DKTHVWLFOBHKGV-UHFFFAOYSA-N 0 0 395.504 -0.365 10 30 GBEERN Cc1cnn(CC[NH+]=C([O-])N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 ZINC000329577378 1072517319 /nfs/dbraw/zinc/51/73/19/1072517319.db2.gz SSPGYPNNMDMINA-UHFFFAOYSA-N 0 0 386.478 -0.700 10 30 GBEERN Cc1noc(CN2CCN(C(=O)NC3CCN(CC(=O)N(C)C)CC3)CC2)n1 ZINC000329663533 1072529236 /nfs/dbraw/zinc/52/92/36/1072529236.db2.gz JLKORBYEJFMMML-UHFFFAOYSA-N 0 0 393.492 -0.038 10 30 GBEERN C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N[C@@H]1CCCN(S(=O)(=O)C2CC2)C1 ZINC000329664067 530290563 /nfs/dbraw/zinc/29/05/63/530290563.db2.gz PKHZNYZPQKVHHU-DMDPSCGWSA-N 0 0 379.504 -0.120 10 30 GBEERN CN1C[C@H](NC(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)CCC1=O ZINC000329665889 1072529344 /nfs/dbraw/zinc/52/93/44/1072529344.db2.gz KRABWTOPPTYLTH-CYBMUJFWSA-N 0 0 381.458 -0.077 10 30 GBEERN CN1C[C@@H](NC(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)CCC1=O ZINC000329665890 1072529747 /nfs/dbraw/zinc/52/97/47/1072529747.db2.gz KRABWTOPPTYLTH-ZDUSSCGKSA-N 0 0 381.458 -0.077 10 30 GBEERN Cn1ccnc(N2CCC[C@@H](NC(=O)N3C[C@H]4OCCN(C)[C@H]4C3)C2)c1=O ZINC000329678435 1073376806 /nfs/dbraw/zinc/37/68/06/1073376806.db2.gz VOXYMPBHLNFAAM-QLFBSQMISA-N 0 0 376.461 -0.322 10 30 GBEERN Cn1ccnc(N2CCC[C@H](NC(=O)N3C[C@H]4OCCN(C)[C@H]4C3)C2)c1=O ZINC000329678436 1073376928 /nfs/dbraw/zinc/37/69/28/1073376928.db2.gz VOXYMPBHLNFAAM-SOUVJXGZSA-N 0 0 376.461 -0.322 10 30 GBEERN CN1CCN(S(=O)(=O)N2CCN(C(=O)N[C@@H]3CCC[C@@H]3C#N)CC2)CC1 ZINC000329683145 1072532329 /nfs/dbraw/zinc/53/23/29/1072532329.db2.gz XPUCVNYLTHSMSE-HUUCEWRRSA-N 0 0 384.506 -0.298 10 30 GBEERN CN1CCN(S(=O)(=O)N2CCN(C(=O)N[C@@H]3CCC[C@H]3C#N)CC2)CC1 ZINC000329683147 1072532478 /nfs/dbraw/zinc/53/24/78/1072532478.db2.gz XPUCVNYLTHSMSE-LSDHHAIUSA-N 0 0 384.506 -0.298 10 30 GBEERN CN(C)S(=O)(=O)[C@@H]1CN(C(=O)NCc2cnnn2C)C[C@H]1C(F)(F)F ZINC000329701122 637387923 /nfs/dbraw/zinc/38/79/23/637387923.db2.gz HDCOKIGPHLHQIP-NXEZZACHSA-N 0 0 384.384 -0.017 10 30 GBEERN Cc1nn(C)c(C)c1[C@H]1[C@H](NC(=O)N2CCS(=O)(=O)CC2)CC(=O)N1C ZINC000329784830 1073382801 /nfs/dbraw/zinc/38/28/01/1073382801.db2.gz WJWCOSBDLRRZDI-IUODEOHRSA-N 0 0 383.474 -0.047 10 30 GBEERN C[C@@H]1CN(C(=O)N[C@@H]2CCCN(c3nccn(C)c3=O)C2)CCS1(=O)=O ZINC000329828081 1073383988 /nfs/dbraw/zinc/38/39/88/1073383988.db2.gz RSAZRLDNNZIBAC-CHWSQXEVSA-N 0 0 383.474 -0.218 10 30 GBEERN C[C@@H]1CN(C(=O)N[C@H]2CCCN(c3nccn(C)c3=O)C2)CCS1(=O)=O ZINC000329828082 1073384325 /nfs/dbraw/zinc/38/43/25/1073384325.db2.gz RSAZRLDNNZIBAC-OLZOCXBDSA-N 0 0 383.474 -0.218 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)N(S(C)(=O)=O)C1 ZINC000329859715 530291140 /nfs/dbraw/zinc/29/11/40/530291140.db2.gz OYUIEVPWVICJTL-GRYCIOLGSA-N 0 0 383.492 -0.584 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)N(S(C)(=O)=O)C1 ZINC000329859716 530291055 /nfs/dbraw/zinc/29/10/55/530291055.db2.gz OYUIEVPWVICJTL-SDDRHHMPSA-N 0 0 383.492 -0.584 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@H]2CCCN(c3ccn(C)n3)C2=O)N(S(C)(=O)=O)C1 ZINC000329862490 1073385611 /nfs/dbraw/zinc/38/56/11/1073385611.db2.gz RDABIRIHYQHKDH-RWMBFGLXSA-N 0 0 399.473 -0.079 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@@H]2CCCN(c3ccn(C)n3)C2=O)N(S(C)(=O)=O)C1 ZINC000329862493 1073385401 /nfs/dbraw/zinc/38/54/01/1073385401.db2.gz RDABIRIHYQHKDH-YNEHKIRRSA-N 0 0 399.473 -0.079 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@H]2CCN(c3cc(C)nn3C)C2=O)N(S(C)(=O)=O)C1 ZINC000329879207 1073386191 /nfs/dbraw/zinc/38/61/91/1073386191.db2.gz LXPQTRSOLJUVJE-RWMBFGLXSA-N 0 0 399.473 -0.161 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@@H]2CCN(c3cc(C)nn3C)C2=O)N(S(C)(=O)=O)C1 ZINC000329879208 1073386130 /nfs/dbraw/zinc/38/61/30/1073386130.db2.gz LXPQTRSOLJUVJE-YNEHKIRRSA-N 0 0 399.473 -0.161 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@H]2CCN(c3cnn(C)c3)C2=O)N(S(C)(=O)=O)C1 ZINC000329884316 1073386294 /nfs/dbraw/zinc/38/62/94/1073386294.db2.gz SHJJXKOULGUQMN-RWMBFGLXSA-N 0 0 385.446 -0.469 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)N(S(C)(=O)=O)C1 ZINC000329884317 1073385947 /nfs/dbraw/zinc/38/59/47/1073385947.db2.gz SHJJXKOULGUQMN-YNEHKIRRSA-N 0 0 385.446 -0.469 10 30 GBEERN CO[C@H]1C[C@H](C(=O)NC[C@H]2CCCN2S(C)(=O)=O)N(S(C)(=O)=O)C1 ZINC000329884676 530291124 /nfs/dbraw/zinc/29/11/24/530291124.db2.gz SSRUSAGLHZCWMF-GRYCIOLGSA-N 0 0 383.492 -0.584 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@H]2CCCN(c3ccnn3C)C2=O)N(S(C)(=O)=O)C1 ZINC000329888178 1073386611 /nfs/dbraw/zinc/38/66/11/1073386611.db2.gz YLRQXLJZKMPDNX-RWMBFGLXSA-N 0 0 399.473 -0.079 10 30 GBEERN CO[C@H]1C[C@H](C(=O)N[C@@H]2CCCN(c3ccnn3C)C2=O)N(S(C)(=O)=O)C1 ZINC000329888179 1073386898 /nfs/dbraw/zinc/38/68/98/1073386898.db2.gz YLRQXLJZKMPDNX-YNEHKIRRSA-N 0 0 399.473 -0.079 10 30 GBEERN CO[C@H]1C[C@H](C(=O)NC[C@@H]2CC[C@@H](C(=O)N(C)C)O2)N(S(C)(=O)=O)C1 ZINC000329899664 530291093 /nfs/dbraw/zinc/29/10/93/530291093.db2.gz NDGCDKHFMDPFAR-RVMXOQNASA-N 0 0 377.463 -0.372 10 30 GBEERN CO[C@H]1C[C@H](C(=O)NC[C@@H]2CC[C@H](C(=O)N(C)C)O2)N(S(C)(=O)=O)C1 ZINC000329899665 530291073 /nfs/dbraw/zinc/29/10/73/530291073.db2.gz NDGCDKHFMDPFAR-WUHRBBMRSA-N 0 0 377.463 -0.372 10 30 GBEERN Cn1cc(N2CCC[C@H](NC(=O)N3CCc4c(ncn(C)c4=O)C3)C2=O)cn1 ZINC000330113547 1073396219 /nfs/dbraw/zinc/39/62/19/1073396219.db2.gz SGBGDEBLLRFXBF-AWEZNQCLSA-N 0 0 385.428 -0.019 10 30 GBEERN Cn1cc(N2CCC[C@@H](NC(=O)N3CCc4c(ncn(C)c4=O)C3)C2=O)cn1 ZINC000330113560 1073396753 /nfs/dbraw/zinc/39/67/53/1073396753.db2.gz SGBGDEBLLRFXBF-CQSZACIVSA-N 0 0 385.428 -0.019 10 30 GBEERN Cc1nn(C)c(C)c1[C@H]1[C@H](NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC(=O)N1C ZINC000330135122 1073396384 /nfs/dbraw/zinc/39/63/84/1073396384.db2.gz MQHRTBWXTOSMMX-LALPHHSUSA-N 0 0 383.474 -0.001 10 30 GBEERN Cc1nn(C)c(C)c1[C@H]1[C@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)CC(=O)N1C ZINC000330135123 1073397825 /nfs/dbraw/zinc/39/78/25/1073397825.db2.gz MQHRTBWXTOSMMX-YWPYICTPSA-N 0 0 383.474 -0.001 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)N2CC[C@@H](CS(C)(=O)=O)C2)CC(=O)N1C ZINC000330169489 1073398812 /nfs/dbraw/zinc/39/88/12/1073398812.db2.gz BMBJXNMJEZQOGH-LALPHHSUSA-N 0 0 383.474 -0.028 10 30 GBEERN Cn1nccc1[C@H]1[C@H](NC(=O)N2CC[C@H](CS(C)(=O)=O)C2)CC(=O)N1C ZINC000330169491 1073398493 /nfs/dbraw/zinc/39/84/93/1073398493.db2.gz BMBJXNMJEZQOGH-YWPYICTPSA-N 0 0 383.474 -0.028 10 30 GBEERN Cc1nn(C)c(C)c1[C@H]1[C@H](NC(=O)CN2CCS(=O)(=O)CC2)CC(=O)N1C ZINC000330206924 1073400759 /nfs/dbraw/zinc/40/07/59/1073400759.db2.gz FRBWVECDPKUPJV-CXAGYDPISA-N 0 0 397.501 -0.004 10 30 GBEERN C[C@H]1OCC[C@H]1NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 ZINC000330270817 530292763 /nfs/dbraw/zinc/29/27/63/530292763.db2.gz UWHJRHSRBWSHMF-ZIAGYGMSSA-N 0 0 375.495 -0.812 10 30 GBEERN C[C@@H]1CN(C(=O)Cn2cc(NC(=O)N3CCO[C@H](CO)C3)cn2)C[C@H](C)O1 ZINC000330284959 1073403658 /nfs/dbraw/zinc/40/36/58/1073403658.db2.gz YEKDGRHPKUSQSM-GUTXKFCHSA-N 0 0 381.433 -0.243 10 30 GBEERN C[C@@H]1CN(C(=O)Cn2cc(NC(=O)N3CCO[C@H](CO)C3)cn2)C[C@@H](C)O1 ZINC000330284960 1073403978 /nfs/dbraw/zinc/40/39/78/1073403978.db2.gz YEKDGRHPKUSQSM-NFAWXSAZSA-N 0 0 381.433 -0.243 10 30 GBEERN C[C@@H]1CN(C(=O)Cn2cc(NC(=O)N3CCO[C@@H](CO)C3)cn2)C[C@@H](C)O1 ZINC000330284961 1073403863 /nfs/dbraw/zinc/40/38/63/1073403863.db2.gz YEKDGRHPKUSQSM-UMVBOHGHSA-N 0 0 381.433 -0.243 10 30 GBEERN C[C@@H]1CN(C(=O)Cn2cc(NC(=O)N3CCO[C@@H](CO)C3)cn2)C[C@H](C)O1 ZINC000330284962 1073403541 /nfs/dbraw/zinc/40/35/41/1073403541.db2.gz YEKDGRHPKUSQSM-VNHYZAJKSA-N 0 0 381.433 -0.243 10 30 GBEERN CN1CCN(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCC[C@@H]3C#N)CC2)CC1 ZINC000332916550 1073842561 /nfs/dbraw/zinc/84/25/61/1073842561.db2.gz XPUCVNYLTHSMSE-CABCVRRESA-N 0 0 384.506 -0.502 10 30 GBEERN CN1CCN(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCC[C@H]3C#N)CC2)CC1 ZINC000332916554 1073842855 /nfs/dbraw/zinc/84/28/55/1073842855.db2.gz XPUCVNYLTHSMSE-GJZGRUSLSA-N 0 0 384.506 -0.502 10 30 GBEERN C=CCN(C(=O)[C@H]1C[C@H](OC)CN1S(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000333173693 530295882 /nfs/dbraw/zinc/29/58/82/530295882.db2.gz KYKATZPFDNEVPY-FRRDWIJNSA-N 0 0 380.488 -0.763 10 30 GBEERN C=CCN(C(=O)[C@H]1C[C@H](OC)CN1S(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 ZINC000333173694 530295626 /nfs/dbraw/zinc/29/56/26/530295626.db2.gz KYKATZPFDNEVPY-RWMBFGLXSA-N 0 0 380.488 -0.763 10 30 GBEERN N#Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)CN3CCCC3=O)CC2)cc1 ZINC000333194424 1073915748 /nfs/dbraw/zinc/91/57/48/1073915748.db2.gz WSJZTGJNKWIDIN-INIZCTEOSA-N 0 0 392.481 -0.152 10 30 GBEERN N#Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CN3CCCC3=O)CC2)cc1 ZINC000333194425 1073915868 /nfs/dbraw/zinc/91/58/68/1073915868.db2.gz WSJZTGJNKWIDIN-MRXNPFEDSA-N 0 0 392.481 -0.152 10 30 GBEERN CCN(C[C@H](C)C#N)S(=O)(=O)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1 ZINC000408026814 530133391 /nfs/dbraw/zinc/13/33/91/530133391.db2.gz JBWWASWRJWGKDR-MCIONIFRSA-N 0 0 376.454 -0.016 10 30 GBEERN CCN(C[C@@H](C)C#N)S(=O)(=O)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1 ZINC000408026815 530133483 /nfs/dbraw/zinc/13/34/83/530133483.db2.gz JBWWASWRJWGKDR-MJBXVCDLSA-N 0 0 376.454 -0.016 10 30 GBEERN CN1CCO[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000408265537 1073593529 /nfs/dbraw/zinc/59/35/29/1073593529.db2.gz RWZCYVPKFICNEI-HNNXBMFYSA-N 0 0 378.454 -0.278 10 30 GBEERN CN1CCO[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000408265539 1073593854 /nfs/dbraw/zinc/59/38/54/1073593854.db2.gz RWZCYVPKFICNEI-OAHLLOKOSA-N 0 0 378.454 -0.278 10 30 GBEERN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2(O)CCOCC2)CC1 ZINC000408308675 1073617145 /nfs/dbraw/zinc/61/71/45/1073617145.db2.gz JDQCKPGRMCLORU-UHFFFAOYSA-N 0 0 379.438 -0.067 10 30 GBEERN CN1CCN(OC(=O)[C@@H]2[C@@H]3NCCN[C@@H]3C(=O)N2c2ccc(Cl)cn2)CC1 ZINC000504815577 529775484 /nfs/dbraw/zinc/77/54/84/529775484.db2.gz RAPWYIXFYADGMW-ILXRZTDVSA-N 0 0 393.855 -0.899 10 30 GBEERN CN1CCN(OC(=O)[C@@H]2[C@@H]3NCCN[C@H]3C(=O)N2c2ccc(Cl)cn2)CC1 ZINC000504815578 529775531 /nfs/dbraw/zinc/77/55/31/529775531.db2.gz RAPWYIXFYADGMW-KFWWJZLASA-N 0 0 393.855 -0.899 10 30 GBEERN CN1CCN(OC(=O)[C@@H]2[C@H]3NCCN[C@@H]3C(=O)N2c2ccc(Cl)cn2)CC1 ZINC000504815579 529775543 /nfs/dbraw/zinc/77/55/43/529775543.db2.gz RAPWYIXFYADGMW-KKUMJFAQSA-N 0 0 393.855 -0.899 10 30 GBEERN CN1CCN(OC(=O)[C@@H]2[C@H]3NCCN[C@H]3C(=O)N2c2ccc(Cl)cn2)CC1 ZINC000504815580 529775616 /nfs/dbraw/zinc/77/56/16/529775616.db2.gz RAPWYIXFYADGMW-ZNMIVQPWSA-N 0 0 393.855 -0.899 10 30 GBEERN