smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)C[N@H+]1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)CC ZINC000019499190 539658335 /nfs/dbraw/zinc/65/83/35/539658335.db2.gz HCNBRZHJWXTBGE-GUDVDZBRSA-N 1 1 373.472 2.154 40 30 FEEBMO CN(C)c1ccc(C=NNC(=N)N[NH+]=Cc2ccc(N(C)C)cc2)cc1 ZINC000005333984 204203152 /nfs/dbraw/zinc/20/31/52/204203152.db2.gz DBTHUYFRHDODRL-JFMUQQRKSA-N 1 1 351.458 2.301 40 30 FEEBMO C#CCOc1ccccc1C[N@@H+]1[C@@H]2CC[C@H]1CC(O)(c1nccn1C)C2 ZINC000019291465 263374963 /nfs/dbraw/zinc/37/49/63/263374963.db2.gz MNIKKYGCHWNPIX-HTZLVSCSSA-N 1 1 351.450 2.447 40 30 FEEBMO N#Cc1ccccc1C[n+]1cccc(C(=O)NN2Cc3ccccc3C2=N)c1 ZINC000027232476 539802796 /nfs/dbraw/zinc/80/27/96/539802796.db2.gz PVCBMTONICAXFM-UHFFFAOYSA-O 1 1 368.420 2.380 40 30 FEEBMO C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(OC)cc(OC)c1 ZINC000008254612 206214315 /nfs/dbraw/zinc/21/43/15/206214315.db2.gz FOMAXICMHIYBMO-OFQRWUPVSA-N 1 1 359.495 2.334 40 30 biogenic,in-vitro FEEBMO C=CC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)C)c2ccc(OC)cc2)CC1 ZINC000020139496 206330603 /nfs/dbraw/zinc/33/06/03/206330603.db2.gz PIBLNMPQIZSVSU-GOSISDBHSA-N 1 1 370.501 2.330 40 30 FEEBMO N#Cc1cccc(N2CCOC[C@]3(CCC[N@@H+](Cc4ccncc4)C3)C2)n1 ZINC000096229100 542997156 /nfs/dbraw/zinc/99/71/56/542997156.db2.gz WNHMPOJDMHUJQF-NRFANRHFSA-N 1 1 363.465 2.467 40 30 FEEBMO N#Cc1cccc(C[N@H+]2CCOC[C@]3(CC[C@H](Cn4cccn4)O3)C2)c1 ZINC000096063384 542990234 /nfs/dbraw/zinc/99/02/34/542990234.db2.gz CEMCBJOJUDTIAK-UXHICEINSA-N 1 1 352.438 2.205 40 30 FEEBMO CC[NH+]1CCN(c2nn(-c3ccc(Br)cc3)nc2C#N)CC1 ZINC000256047194 549710748 /nfs/dbraw/zinc/71/07/48/549710748.db2.gz LALBXRKMAULMRK-UHFFFAOYSA-N 1 1 361.247 2.043 40 30 FEEBMO CN(C)C(=O)C[N@H+]1CCC[C@]12CCCN(C(=O)c1ccccc1C#N)CC2 ZINC000585100592 571124517 /nfs/dbraw/zinc/12/45/17/571124517.db2.gz OWNBXYKAPUCBDG-NRFANRHFSA-N 1 1 368.481 2.107 40 30 FEEBMO NC(=[NH2+])NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1 ZINC000059399021 540864966 /nfs/dbraw/zinc/86/49/66/540864966.db2.gz RWYDEKOCYDHDPS-DJKKODMXSA-N 1 1 361.199 2.276 40 30 FEEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3cnn(C)c3)C[C@H]2c2ccccc2)C1=O ZINC000096201892 542995189 /nfs/dbraw/zinc/99/51/89/542995189.db2.gz BOHYEIKRMSCZPL-PZJWPPBQSA-N 1 1 350.466 2.424 40 30 FEEBMO CCn1cc(C[N@H+]2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)cn1 ZINC000306130883 553749000 /nfs/dbraw/zinc/74/90/00/553749000.db2.gz JRUCXQLFYUYEGE-FHWLQOOXSA-N 1 1 367.453 2.086 40 30 FEEBMO C#CCOc1ccc(C[N@H+]2CCc3nc(C)[nH]c(=O)c3CC2)cc1OCC ZINC000019532197 539660066 /nfs/dbraw/zinc/66/00/66/539660066.db2.gz URPPULJFJAJNQI-UHFFFAOYSA-N 1 1 367.449 2.090 40 30 FEEBMO C/C(=N/NC(=S)NCCC[NH+]1CCOCC1)c1cccc(Cl)c1 ZINC000038687751 518451465 /nfs/dbraw/zinc/45/14/65/518451465.db2.gz PWPVEZPVHZTPQE-UYRXBGFRSA-N 1 1 354.907 2.250 40 30 FEEBMO N#Cc1ccc(C[NH+]2CCC3(CC2)Nc2ccccc2S(=O)(=O)N3)cc1 ZINC000012142383 539546189 /nfs/dbraw/zinc/54/61/89/539546189.db2.gz WDPYXCQIFZUGQJ-UHFFFAOYSA-N 1 1 368.462 2.254 40 30 FEEBMO C/C(=N\NC(=S)NCCC[NH+]1CCOCC1)c1cccc(Cl)c1 ZINC000021274074 518463594 /nfs/dbraw/zinc/46/35/94/518463594.db2.gz PWPVEZPVHZTPQE-CPNJWEJPSA-N 1 1 354.907 2.250 40 30 FEEBMO CC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000019367094 539656281 /nfs/dbraw/zinc/65/62/81/539656281.db2.gz PKFJLOBBSGMIMS-QZTJIDSGSA-N 1 1 365.485 2.169 40 30 FEEBMO Cc1ncsc1C[N@H+]1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1 ZINC000096109117 542991884 /nfs/dbraw/zinc/99/18/84/542991884.db2.gz WOSHCPHSYRKIKW-QAPCUYQASA-N 1 1 356.451 2.246 40 30 FEEBMO C=CCn1ncc(C[N@@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1C ZINC000012121804 539544856 /nfs/dbraw/zinc/54/48/56/539544856.db2.gz QFCIRJUANZTGOD-UHFFFAOYSA-N 1 1 362.437 2.493 40 30 FEEBMO C=CCn1ncc(C[N@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1C ZINC000012121804 539544859 /nfs/dbraw/zinc/54/48/59/539544859.db2.gz QFCIRJUANZTGOD-UHFFFAOYSA-N 1 1 362.437 2.493 40 30 FEEBMO N#Cc1cccc(N2CCOC[C@@]3(CCC[N@@H+](Cc4ccncc4)C3)C2)n1 ZINC000096229101 209141151 /nfs/dbraw/zinc/14/11/51/209141151.db2.gz WNHMPOJDMHUJQF-OAQYLSRUSA-N 1 1 363.465 2.467 40 30 FEEBMO [NH3+]CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000022079083 207795568 /nfs/dbraw/zinc/79/55/68/207795568.db2.gz OFIMDJSHJPTAGE-INIZCTEOSA-N 1 1 367.361 2.132 40 30 FEEBMO COc1ccc(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000256047543 549710779 /nfs/dbraw/zinc/71/07/79/549710779.db2.gz NATMOFKSMFSYGD-UHFFFAOYSA-N 1 1 374.448 2.470 40 30 FEEBMO N#Cc1ccc(C[N@@H+]2CC[C@]3(CCC[C@@H]3C(=O)N3CCOCC3)C2)cc1 ZINC000108527179 209289147 /nfs/dbraw/zinc/28/91/47/209289147.db2.gz BGNADSOGGYZTSL-TZIWHRDSSA-N 1 1 353.466 2.409 40 30 FEEBMO CC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CC[N@H+]2CCC[C@H]2C1 ZINC000245230329 548901803 /nfs/dbraw/zinc/90/18/03/548901803.db2.gz PKFJLOBBSGMIMS-ROUUACIJSA-N 1 1 365.485 2.169 40 30 FEEBMO CC[NH+]1CCN(c2nn(-c3cccc(C(F)(F)F)c3)nc2C#N)CC1 ZINC000256048029 549710760 /nfs/dbraw/zinc/71/07/60/549710760.db2.gz QFNROLDNKJQJRE-UHFFFAOYSA-N 1 1 350.348 2.300 40 30 FEEBMO N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@@H+](CC4CCOCC4)C[C@@H]23)nc1 ZINC000306131319 553749680 /nfs/dbraw/zinc/74/96/80/553749680.db2.gz KBRDTIYUKFELQY-FHWLQOOXSA-N 1 1 357.454 2.096 40 30 FEEBMO C=CCOc1ccccc1C[N@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1 ZINC000019016108 539650584 /nfs/dbraw/zinc/65/05/84/539650584.db2.gz WYEBOYQRNSOPBS-UHFFFAOYSA-N 1 1 366.465 2.493 40 30 FEEBMO C=CCc1cc(CN2C[C@@H]3CCC[N@H+]3C[C@@H]2CCO)cc(OC)c1OC ZINC000019549459 539659980 /nfs/dbraw/zinc/65/99/80/539659980.db2.gz CFXULQAHMZDUGC-OALUTQOASA-N 1 1 360.498 2.463 40 30 FEEBMO Cn1cc(C[N@H+]2CCC[C@@]3(C2)COCCN(c2cccc(C#N)c2)C3)cn1 ZINC000096228999 209140445 /nfs/dbraw/zinc/14/04/45/209140445.db2.gz HMUDPVZMUMEADE-NRFANRHFSA-N 1 1 365.481 2.411 40 30 FEEBMO N#Cc1cc(C[N@@H+]2CCC3(CC(NS(=O)(=O)C4CC4)C3)C2)ccc1F ZINC000108525808 209288075 /nfs/dbraw/zinc/28/80/75/209288075.db2.gz PAPFSSSWBDQWNN-UHFFFAOYSA-N 1 1 363.458 2.134 40 30 FEEBMO N#Cc1cc(C[N@H+]2CCC3(CC(NS(=O)(=O)C4CC4)C3)C2)ccc1F ZINC000108525808 209288079 /nfs/dbraw/zinc/28/80/79/209288079.db2.gz PAPFSSSWBDQWNN-UHFFFAOYSA-N 1 1 363.458 2.134 40 30 FEEBMO COC(=O)[C@@]1(CCC#N)C(=O)C[C@@H]2CC[C@H]1[N@@H+]2Cc1cccc(OC)c1 ZINC000072341116 541800611 /nfs/dbraw/zinc/80/06/11/541800611.db2.gz AETMTDBLOFOLKO-XAUMDUMWSA-N 1 1 356.422 2.464 40 30 FEEBMO C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc1 ZINC000019291460 210157229 /nfs/dbraw/zinc/15/72/29/210157229.db2.gz UCSBWPYPTMNDQQ-HTZLVSCSSA-N 1 1 351.450 2.447 40 30 FEEBMO C=CCOc1ccccc1C[N@@H+]1CCc2c(=O)[nH]c(N3CCCC3)nc2C1 ZINC000012184552 210139006 /nfs/dbraw/zinc/13/90/06/210139006.db2.gz NRDDGGOLLRAPSV-UHFFFAOYSA-N 1 1 366.465 2.493 40 30 FEEBMO C=CCOc1ccccc1C[N@H+]1CCc2c(=O)[nH]c(N3CCCC3)nc2C1 ZINC000012184552 210139015 /nfs/dbraw/zinc/13/90/15/210139015.db2.gz NRDDGGOLLRAPSV-UHFFFAOYSA-N 1 1 366.465 2.493 40 30 FEEBMO CC1(C)C[N@@H+](Cc2ccccc2)CC[C@@H]1NC(=O)N1CCO[C@H](C#N)C1 ZINC000282781275 551269936 /nfs/dbraw/zinc/26/99/36/551269936.db2.gz FDLPHQNUZJPQQD-MSOLQXFVSA-N 1 1 356.470 2.221 40 30 FEEBMO C=CC[N@H+]1C[C@H]2CN(C(=O)c3csnn3)CC[C@]2(c2ccccc2)C1 ZINC000096083270 210093882 /nfs/dbraw/zinc/09/38/82/210093882.db2.gz XDLIRAXVOWNIIO-QFBILLFUSA-N 1 1 354.479 2.440 40 30 FEEBMO C#CCN(C)Cc1nc(C2(O)CC[NH+](Cc3ccccn3)CC2)cs1 ZINC000225469827 222844279 /nfs/dbraw/zinc/84/42/79/222844279.db2.gz PAGABLYKRXWUAB-UHFFFAOYSA-N 1 1 356.495 2.087 40 30 biogenic,in-vitro FEEBMO C=CCn1cc(C[N@@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c(C)n1 ZINC000012122072 263369271 /nfs/dbraw/zinc/36/92/71/263369271.db2.gz RAMXXFTWUIJXTN-UHFFFAOYSA-N 1 1 362.437 2.493 40 30 FEEBMO C=CCn1cc(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c(C)n1 ZINC000012122072 263369274 /nfs/dbraw/zinc/36/92/74/263369274.db2.gz RAMXXFTWUIJXTN-UHFFFAOYSA-N 1 1 362.437 2.493 40 30 FEEBMO C=CCn1ncc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@H]2Cc2ccccc2)c1C ZINC000019554470 263374412 /nfs/dbraw/zinc/37/44/12/263374412.db2.gz LYYKJXVFPKOYGJ-BHIFYINESA-N 1 1 366.509 2.240 40 30 FEEBMO C=CC[N@H+]1C[C@H]2CN(C(=O)c3csnn3)CC[C@@]2(c2ccccc2)C1 ZINC000248178416 518872402 /nfs/dbraw/zinc/87/24/02/518872402.db2.gz XDLIRAXVOWNIIO-LPHOPBHVSA-N 1 1 354.479 2.440 40 30 FEEBMO CCCCCCCCCCNC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000408707535 558689028 /nfs/dbraw/zinc/68/90/28/558689028.db2.gz OAFDJWAPYDANMS-UHFFFAOYSA-N 1 1 355.523 2.082 40 30 FEEBMO C=CCNC(=O)N1CCC(O)(c2csc(C[NH+](CC)CC)n2)CC1 ZINC000225463559 518902589 /nfs/dbraw/zinc/90/25/89/518902589.db2.gz NTURFARKYXQKGZ-UHFFFAOYSA-N 1 1 352.504 2.164 40 30 biogenic,in-vitro FEEBMO C=C1[C@@H](O)[C@]23C[C@H]1C(=O)C[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@@H+](CC)C[C@]4(C)CC[C@@H]2O ZINC000028538801 263390317 /nfs/dbraw/zinc/39/03/17/263390317.db2.gz CBOSLVQFGANWTL-DVPYZRQCSA-N 1 1 357.494 2.000 40 30 biogenic,in-vitro FEEBMO N#Cc1cccc(C[N@H+]2CCOC[C@]3(CC[C@@H](Cn4cccn4)O3)C2)c1 ZINC000247633235 549366860 /nfs/dbraw/zinc/36/68/60/549366860.db2.gz CEMCBJOJUDTIAK-PMACEKPBSA-N 1 1 352.438 2.205 40 30 FEEBMO C=CCN1C[C@@H]2C[N@@H+](CC3CCOCC3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055987 210094492 /nfs/dbraw/zinc/09/44/92/210094492.db2.gz HOPAJGXEPCTSDY-ICSRJNTNSA-N 1 1 350.503 2.176 40 30 FEEBMO CC1(C)C[N@@H+](Cc2ccccc2)CC[C@@H]1NC(=O)N1CCO[C@@H](C#N)C1 ZINC000282781281 551269797 /nfs/dbraw/zinc/26/97/97/551269797.db2.gz FDLPHQNUZJPQQD-ROUUACIJSA-N 1 1 356.470 2.221 40 30 FEEBMO NC(=[NH2+])NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000015223479 220149297 /nfs/dbraw/zinc/14/92/97/220149297.db2.gz LRANVMGLXVOWOU-DJKKODMXSA-N 1 1 361.199 2.276 40 30 FEEBMO CCN1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1 ZINC000020756440 220340209 /nfs/dbraw/zinc/34/02/09/220340209.db2.gz OURZJOAJOVHDAD-KFYPDWBNSA-N 1 1 362.514 2.149 40 30 FEEBMO Cn1ccnc1C[N@@H+]1CCC[C@]2(C1)COCCN(c1cccc(C#N)c1)C2 ZINC000096229000 222090027 /nfs/dbraw/zinc/09/00/27/222090027.db2.gz YNFCPXZOBBCFQJ-OAQYLSRUSA-N 1 1 365.481 2.411 40 30 FEEBMO Cn1ccnc1C[N@H+]1CCC[C@]2(C1)COCCN(c1cccc(C#N)c1)C2 ZINC000096229000 222090029 /nfs/dbraw/zinc/09/00/29/222090029.db2.gz YNFCPXZOBBCFQJ-OAQYLSRUSA-N 1 1 365.481 2.411 40 30 FEEBMO CC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CC[N@H+]2CCC[C@H]2C1 ZINC000245230330 548901712 /nfs/dbraw/zinc/90/17/12/548901712.db2.gz PKFJLOBBSGMIMS-ZWKOTPCHSA-N 1 1 365.485 2.169 40 30 FEEBMO Cc1noc(C)c1C[N@H+]1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 ZINC000251998403 549660597 /nfs/dbraw/zinc/66/05/97/549660597.db2.gz LMBBFFKDUXPPMJ-WDSOQIARSA-N 1 1 368.437 2.474 40 30 FEEBMO Cn1cc[nH+]c1N1CCC(NC(=O)CN2Cc3ccccc3C2=O)CC1 ZINC000328746485 553815964 /nfs/dbraw/zinc/81/59/64/553815964.db2.gz LGUSDHAKTYQBDN-UHFFFAOYSA-N 1 1 353.426 2.001 40 30 FEEBMO CC(C)CCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@H]([NH3+])CO ZINC000006415568 539428689 /nfs/dbraw/zinc/42/86/89/539428689.db2.gz ILLOYMPJYAVZKU-GOSISDBHSA-N 1 1 372.506 2.219 40 30 FEEBMO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CCCC[C@@H]1CO ZINC000006623743 539431440 /nfs/dbraw/zinc/43/14/40/539431440.db2.gz VQSWXEJDECKEJC-KWVZFDLSSA-N 1 1 363.498 2.360 40 30 FEEBMO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000008300618 669980483 /nfs/dbraw/zinc/98/04/83/669980483.db2.gz LYYAOIOMXZYARV-ZYSHUDEJSA-N 1 1 354.475 2.462 40 30 biogenic,in-vitro FEEBMO C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000008300618 669980487 /nfs/dbraw/zinc/98/04/87/669980487.db2.gz LYYAOIOMXZYARV-ZYSHUDEJSA-N 1 1 354.475 2.462 40 30 biogenic,in-vitro FEEBMO C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CCCC[C@@H]1CO ZINC000006623745 539431306 /nfs/dbraw/zinc/43/13/06/539431306.db2.gz VQSWXEJDECKEJC-ZBINAFDESA-N 1 1 363.498 2.360 40 30 FEEBMO C=CC[NH+]1CCN([C@H](c2nnnn2C(C)(C)C)c2ccc(OC)cc2)CC1 ZINC000020139499 539672365 /nfs/dbraw/zinc/67/23/65/539672365.db2.gz PIBLNMPQIZSVSU-SFHVURJKSA-N 1 1 370.501 2.330 40 30 FEEBMO N#Cc1ccc(C[N@H+]2CC[C@@H]3OCCN(C(=O)c4ccco4)[C@H]3C2)cc1 ZINC000108526380 543292396 /nfs/dbraw/zinc/29/23/96/543292396.db2.gz SVDZAQLNHAFCBS-ROUUACIJSA-N 1 1 351.406 2.267 40 30 FEEBMO N#Cc1ccc(C[N@@H+]2CC[C@@H]3OCCN(C(=O)c4ccco4)[C@H]3C2)cc1 ZINC000108526380 543292399 /nfs/dbraw/zinc/29/23/99/543292399.db2.gz SVDZAQLNHAFCBS-ROUUACIJSA-N 1 1 351.406 2.267 40 30 FEEBMO C=CCn1cc(C[N@@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c(C)n1 ZINC000012121784 539545175 /nfs/dbraw/zinc/54/51/75/539545175.db2.gz BJEPLADIBVUNNR-UHFFFAOYSA-N 1 1 362.437 2.493 40 30 FEEBMO C=CCn1cc(C[N@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c(C)n1 ZINC000012121784 539545178 /nfs/dbraw/zinc/54/51/78/539545178.db2.gz BJEPLADIBVUNNR-UHFFFAOYSA-N 1 1 362.437 2.493 40 30 FEEBMO N#Cc1ccc(C[N@@H+]2CC[C@@]3(CCC[C@@H]3C(=O)N3CCOCC3)C2)cc1 ZINC000108536497 543293479 /nfs/dbraw/zinc/29/34/79/543293479.db2.gz BGNADSOGGYZTSL-CTNGQTDRSA-N 1 1 353.466 2.409 40 30 FEEBMO C=CCNC(=O)Cn1nnc(-c2ccc(C[N@@H+]3CCCC[C@H]3C)cc2)n1 ZINC000035290071 518903068 /nfs/dbraw/zinc/90/30/68/518903068.db2.gz GAVMPCNDYSBKNS-OAHLLOKOSA-N 1 1 354.458 2.017 40 30 FEEBMO CC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000019367093 539656346 /nfs/dbraw/zinc/65/63/46/539656346.db2.gz PKFJLOBBSGMIMS-MSOLQXFVSA-N 1 1 365.485 2.169 40 30 FEEBMO C#CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](Cc3ccccc3)C[C@H]2C1=O ZINC000072341889 541800177 /nfs/dbraw/zinc/80/01/77/541800177.db2.gz PUQHZQKTXNDJCL-CVDCTZTESA-N 1 1 373.456 2.287 40 30 FEEBMO C/C(=N\NC(=S)N1CC[NH+](Cc2ccccc2)CC1)c1ccccn1 ZINC000005639469 518463291 /nfs/dbraw/zinc/46/32/91/518463291.db2.gz ROPXVKRXIUKKFN-LTGZKZEYSA-N 1 1 353.495 2.498 40 30 FEEBMO CC1=CC(=C2NC(=S)SC2=O)C=C(C)N1CC[NH+]1CCOCC1 ZINC000036633736 205018819 /nfs/dbraw/zinc/01/88/19/205018819.db2.gz DRAZPYYMJFOFSG-UHFFFAOYSA-N 1 1 351.497 2.255 40 30 FEEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)c3csnn3)CC[C@]2(c2ccccc2)C1 ZINC000096083269 542991271 /nfs/dbraw/zinc/99/12/71/542991271.db2.gz XDLIRAXVOWNIIO-VQIMIIECSA-N 1 1 354.479 2.440 40 30 FEEBMO CC1(C)C[N@@H+](Cc2ccccc2)CC[C@H]1NC(=O)N1CCO[C@@H](C#N)C1 ZINC000282781283 551269748 /nfs/dbraw/zinc/26/97/48/551269748.db2.gz FDLPHQNUZJPQQD-ZWKOTPCHSA-N 1 1 356.470 2.221 40 30 FEEBMO N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@@H+](Cc4ccccn4)C[C@@H]23)nc1 ZINC000306141578 553751471 /nfs/dbraw/zinc/75/14/71/553751471.db2.gz WAXCGYAAXZUOOR-WDSOQIARSA-N 1 1 350.422 2.264 40 30 FEEBMO C#CCCN1CC[NH+](Cc2cn(CC(=O)NC3CC3)c3ccccc23)CC1 ZINC000022917299 539702479 /nfs/dbraw/zinc/70/24/79/539702479.db2.gz NUHUHTOLAKHTSD-UHFFFAOYSA-N 1 1 364.493 2.061 40 30 FEEBMO C=CC[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)cn3nnnc23)CC1 ZINC000072392356 541803749 /nfs/dbraw/zinc/80/37/49/541803749.db2.gz BOBBGKCLYGYCMG-UHFFFAOYSA-N 1 1 352.417 2.234 40 30 FEEBMO C=CC[N@@H+]1CCOCC2(CCN(C(=O)c3cn(C)nc3C(F)F)CC2)C1 ZINC000585102468 571222915 /nfs/dbraw/zinc/22/29/15/571222915.db2.gz UYHCBNPCOIQPES-UHFFFAOYSA-N 1 1 368.428 2.098 40 30 FEEBMO C#CCOc1ccc(CN2C[C@@H]3CCC[N@H+]3C[C@@H]2CCO)cc1OCC ZINC000019532182 539659416 /nfs/dbraw/zinc/65/94/16/539659416.db2.gz QRETYUFHJBYENH-OALUTQOASA-N 1 1 358.482 2.128 40 30 FEEBMO NC(=[NH2+])NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1 ZINC000059399022 540865163 /nfs/dbraw/zinc/86/51/63/540865163.db2.gz FTEKWCIRAUPTCC-DJKKODMXSA-N 1 1 361.199 2.276 40 30 FEEBMO C=CC[N@H+]1C[C@@H]2C[NH+](Cc3ccc4c(c3)OCO4)CCC[C@]2(C(=O)[O-])C1 ZINC000096064226 542990214 /nfs/dbraw/zinc/99/02/14/542990214.db2.gz PGXJIMCLXOQFDS-JXFKEZNVSA-N 1 1 358.438 2.200 40 30 FEEBMO C=CC[NH+]1C[C@@H]2C[N@H+](Cc3ccc4c(c3)OCO4)CCC[C@]2(C(=O)[O-])C1 ZINC000096064226 542990216 /nfs/dbraw/zinc/99/02/16/542990216.db2.gz PGXJIMCLXOQFDS-JXFKEZNVSA-N 1 1 358.438 2.200 40 30 FEEBMO C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3ccc4c(c3)OCO4)CCC[C@]2(C(=O)[O-])C1 ZINC000096064226 542990217 /nfs/dbraw/zinc/99/02/17/542990217.db2.gz PGXJIMCLXOQFDS-JXFKEZNVSA-N 1 1 358.438 2.200 40 30 FEEBMO C[NH+]1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CC1 ZINC000019589795 539663182 /nfs/dbraw/zinc/66/31/82/539663182.db2.gz VBNXRHCNUPXHPT-UHFFFAOYSA-N 1 1 371.444 2.055 40 30 FEEBMO C[C@@H](O)C[N@H+](Cc1c(O)ccc2ccccc21)C[C@@H](C)OS(C)(=O)=O ZINC000004991104 207069940 /nfs/dbraw/zinc/06/99/40/207069940.db2.gz PBYLJDMUBGATNS-ZIAGYGMSSA-N 1 1 367.467 2.093 40 30 FEEBMO N#Cc1ccc(C[N@@H+]2CC[C@@]3(CCC[C@H]3C(=O)N3CCOCC3)C2)cc1 ZINC000253614406 549699224 /nfs/dbraw/zinc/69/92/24/549699224.db2.gz BGNADSOGGYZTSL-FPOVZHCZSA-N 1 1 353.466 2.409 40 30 FEEBMO CC[NH+]1CCN(c2nn(-c3ccccc3C(F)(F)F)nc2C#N)CC1 ZINC000256046470 549710736 /nfs/dbraw/zinc/71/07/36/549710736.db2.gz GBTBDUKWOFCGDH-UHFFFAOYSA-N 1 1 350.348 2.300 40 30 FEEBMO C=CCn1cc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@H]2Cc2ccccc2)c(C)n1 ZINC000019552343 539659675 /nfs/dbraw/zinc/65/96/75/539659675.db2.gz PENGSJMUGXBYBW-BHIFYINESA-N 1 1 366.509 2.240 40 30 FEEBMO Cn1ccnc1C[N@@H+]1CCC[C@@]2(C1)COCCN(c1cccc(C#N)c1)C2 ZINC000096229001 209140131 /nfs/dbraw/zinc/14/01/31/209140131.db2.gz YNFCPXZOBBCFQJ-NRFANRHFSA-N 1 1 365.481 2.411 40 30 FEEBMO Cn1ccnc1C[N@H+]1CCC[C@@]2(C1)COCCN(c1cccc(C#N)c1)C2 ZINC000096229001 209140133 /nfs/dbraw/zinc/14/01/33/209140133.db2.gz YNFCPXZOBBCFQJ-NRFANRHFSA-N 1 1 365.481 2.411 40 30 FEEBMO C=CCNC(=O)Cn1nnc(-c2ccc(C[N@@H+]3CCCC[C@@H]3C)cc2)n1 ZINC000035290072 518902864 /nfs/dbraw/zinc/90/28/64/518902864.db2.gz GAVMPCNDYSBKNS-HNNXBMFYSA-N 1 1 354.458 2.017 40 30 FEEBMO Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)n1 ZINC000408583128 558687264 /nfs/dbraw/zinc/68/72/64/558687264.db2.gz RTHOBDLLEDMYGH-UHFFFAOYSA-N 1 1 359.480 2.437 40 30 FEEBMO Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)n1 ZINC000408583128 558687267 /nfs/dbraw/zinc/68/72/67/558687267.db2.gz RTHOBDLLEDMYGH-UHFFFAOYSA-N 1 1 359.480 2.437 40 30 FEEBMO [NH3+]CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000022079086 539691038 /nfs/dbraw/zinc/69/10/38/539691038.db2.gz OFIMDJSHJPTAGE-MRXNPFEDSA-N 1 1 367.361 2.132 40 30 FEEBMO COc1ccccc1-n1nc(C#N)c(N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000256045917 549710738 /nfs/dbraw/zinc/71/07/38/549710738.db2.gz BQYNEHPHSGZGAZ-UHFFFAOYSA-N 1 1 374.448 2.470 40 30 FEEBMO Cn1cc(C[N@H+]2CCC[C@]3(C2)COCCN(c2cccc(C#N)c2)C3)cn1 ZINC000096228998 209141051 /nfs/dbraw/zinc/14/10/51/209141051.db2.gz HMUDPVZMUMEADE-OAQYLSRUSA-N 1 1 365.481 2.411 40 30 FEEBMO C=CCn1ncc(C[N@@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1C ZINC000012122089 263369510 /nfs/dbraw/zinc/36/95/10/263369510.db2.gz UEEYBRMYXJDWHA-UHFFFAOYSA-N 1 1 362.437 2.493 40 30 FEEBMO C=CCn1ncc(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1C ZINC000012122089 263369511 /nfs/dbraw/zinc/36/95/11/263369511.db2.gz UEEYBRMYXJDWHA-UHFFFAOYSA-N 1 1 362.437 2.493 40 30 FEEBMO CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CC[NH+](C)CC1 ZINC000012692981 539569806 /nfs/dbraw/zinc/56/98/06/539569806.db2.gz PZTABEZLRXGXSV-KGENOOAVSA-N 1 1 358.364 2.241 40 30 FEEBMO C#CCOc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)c1 ZINC000019291462 539654779 /nfs/dbraw/zinc/65/47/79/539654779.db2.gz VILSSZWJAOOYTI-HTZLVSCSSA-N 1 1 351.450 2.447 40 30 FEEBMO CC(C)C[N@H+]1CCN(C)C(=O)C12CCN(Cc1cccc(C#N)c1)CC2 ZINC000096230259 209140344 /nfs/dbraw/zinc/14/03/44/209140344.db2.gz GKLPBPGXCPAWJF-UHFFFAOYSA-N 1 1 354.498 2.323 40 30 FEEBMO CC(C)CN1CCN(C)C(=O)C12CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000096230259 209140349 /nfs/dbraw/zinc/14/03/49/209140349.db2.gz GKLPBPGXCPAWJF-UHFFFAOYSA-N 1 1 354.498 2.323 40 30 FEEBMO N#Cc1cccc(C[N@H+]2CC[C@]3(CC(C(=O)NCc4ccco4)=NO3)C2)c1 ZINC000096225846 209138798 /nfs/dbraw/zinc/13/87/98/209138798.db2.gz KPVQDNVVJGEXBQ-FQEVSTJZSA-N 1 1 364.405 2.188 40 30 FEEBMO N#Cc1cccc(C[N@@H+]2CC[C@]3(CC(C(=O)NCc4ccco4)=NO3)C2)c1 ZINC000096225846 209138801 /nfs/dbraw/zinc/13/88/01/209138801.db2.gz KPVQDNVVJGEXBQ-FQEVSTJZSA-N 1 1 364.405 2.188 40 30 FEEBMO N#Cc1cccc(C[N@H+]2CC[C@@]3(CC(C(=O)NCc4ccco4)=NO3)C2)c1 ZINC000096225847 209138872 /nfs/dbraw/zinc/13/88/72/209138872.db2.gz KPVQDNVVJGEXBQ-HXUWFJFHSA-N 1 1 364.405 2.188 40 30 FEEBMO N#Cc1cccc(C[N@@H+]2CC[C@@]3(CC(C(=O)NCc4ccco4)=NO3)C2)c1 ZINC000096225847 209138875 /nfs/dbraw/zinc/13/88/75/209138875.db2.gz KPVQDNVVJGEXBQ-HXUWFJFHSA-N 1 1 364.405 2.188 40 30 FEEBMO C=CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 ZINC000067870666 541522435 /nfs/dbraw/zinc/52/24/35/541522435.db2.gz TZBAJGYVKONBAK-IRFCIJBXSA-N 1 1 370.541 2.311 40 30 biogenic,in-vitro FEEBMO Cc1cccc(C[N@H+]2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)n1 ZINC000096109099 222028187 /nfs/dbraw/zinc/02/81/87/222028187.db2.gz GEFRMVMSIOSMAG-XLIONFOSSA-N 1 1 350.422 2.184 40 30 FEEBMO C/C(=N/NC(=S)N1CC[NH+](Cc2ccccc2)CC1)c1ccccn1 ZINC000005503053 518451586 /nfs/dbraw/zinc/45/15/86/518451586.db2.gz ROPXVKRXIUKKFN-PGMHBOJBSA-N 1 1 353.495 2.498 40 30 FEEBMO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CCCC[C@@H]1CO ZINC000006623744 539431360 /nfs/dbraw/zinc/43/13/60/539431360.db2.gz VQSWXEJDECKEJC-KJZYVHILSA-N 1 1 363.498 2.360 40 30 FEEBMO COc1cccc(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000256048193 549710723 /nfs/dbraw/zinc/71/07/23/549710723.db2.gz RGZDQUABSXVABQ-UHFFFAOYSA-N 1 1 374.448 2.470 40 30 FEEBMO Cc1noc(C)c1C[N@H+]1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1 ZINC000096109097 222028363 /nfs/dbraw/zinc/02/83/63/222028363.db2.gz FNYHTHRIKUIDDV-APWZRJJASA-N 1 1 354.410 2.086 40 30 FEEBMO N#Cc1cccc(C[N@H+]2CCOC[C@@]3(CC[C@@H](Cn4cccn4)O3)C2)c1 ZINC000247633238 549366913 /nfs/dbraw/zinc/36/69/13/549366913.db2.gz CEMCBJOJUDTIAK-VQTJNVASSA-N 1 1 352.438 2.205 40 30 FEEBMO CC(C)CCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H]([NH3+])CO ZINC000004809101 210179720 /nfs/dbraw/zinc/17/97/20/210179720.db2.gz ILLOYMPJYAVZKU-SFHVURJKSA-N 1 1 372.506 2.219 40 30 in-vitro FEEBMO C=CC[NH+]1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(C)ccc1O2 ZINC000019219542 210157287 /nfs/dbraw/zinc/15/72/87/210157287.db2.gz LGCAJWGKLPBYTE-UHFFFAOYSA-N 1 1 350.484 2.170 40 30 FEEBMO CC[NH+]1CCN(c2ccc([N+](=O)[O-])c(N=NC3CN4CCC3CC4)c2)CC1 ZINC000020437028 539675044 /nfs/dbraw/zinc/67/50/44/539675044.db2.gz ASUGNWVAWCGHLQ-UZYVYHOESA-N 1 1 372.473 2.230 40 30 FEEBMO C#CCCN1CC[NH+](Cc2cn(CC(=O)NC(C)C)c3ccccc23)CC1 ZINC000023247912 539710020 /nfs/dbraw/zinc/71/00/20/539710020.db2.gz IEMQUZPGCJMEPA-UHFFFAOYSA-N 1 1 366.509 2.307 40 30 FEEBMO CC1(C)C[N@@H+](Cc2ccccc2)CC[C@H]1NC(=O)N1CCO[C@H](C#N)C1 ZINC000282781278 551269710 /nfs/dbraw/zinc/26/97/10/551269710.db2.gz FDLPHQNUZJPQQD-QZTJIDSGSA-N 1 1 356.470 2.221 40 30 FEEBMO C[C@H](C[N@@H+](Cc1c(O)ccc2ccccc21)C[C@H](C)O)OS(C)(=O)=O ZINC000001701323 210365181 /nfs/dbraw/zinc/36/51/81/210365181.db2.gz PBYLJDMUBGATNS-UONOGXRCSA-N 1 1 367.467 2.093 40 30 FEEBMO C=CCc1cc(CN2C[C@H]3CCC[N@H+]3C[C@@H]2CCO)cc(OC)c1OC ZINC000019549461 220268431 /nfs/dbraw/zinc/26/84/31/220268431.db2.gz CFXULQAHMZDUGC-MOPGFXCFSA-N 1 1 360.498 2.463 40 30 FEEBMO C=CCn1ncc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@@H]2Cc2ccccc2)c1C ZINC000019554467 220271195 /nfs/dbraw/zinc/27/11/95/220271195.db2.gz LYYKJXVFPKOYGJ-FDFHNCONSA-N 1 1 366.509 2.240 40 30 FEEBMO N#Cc1cc(C[N@@H+]2C[C@H](C(=O)NCc3ccco3)[C@H]3OCC[C@H]32)ccc1F ZINC000108524719 543292521 /nfs/dbraw/zinc/29/25/21/543292521.db2.gz KXEFCZRZFIEQAQ-QXAKKESOSA-N 1 1 369.396 2.196 40 30 FEEBMO N#Cc1cc(C[N@H+]2C[C@H](C(=O)NCc3ccco3)[C@H]3OCC[C@H]32)ccc1F ZINC000108524719 543292522 /nfs/dbraw/zinc/29/25/22/543292522.db2.gz KXEFCZRZFIEQAQ-QXAKKESOSA-N 1 1 369.396 2.196 40 30 FEEBMO CN(C)C(=O)C[N@H+]1CCC[C@@]12CCCN(C(=O)c1ccccc1C#N)CC2 ZINC000585100593 571124599 /nfs/dbraw/zinc/12/45/99/571124599.db2.gz OWNBXYKAPUCBDG-OAQYLSRUSA-N 1 1 368.481 2.107 40 30 FEEBMO CCN1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)CC1 ZINC000022457775 220386315 /nfs/dbraw/zinc/38/63/15/220386315.db2.gz OURZJOAJOVHDAD-JLKUWVSASA-N 1 1 362.514 2.149 40 30 FEEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3nccn3C)C[C@H]2c2ccccc2)C1=O ZINC000096201893 542995378 /nfs/dbraw/zinc/99/53/78/542995378.db2.gz LMOIHCATWAYEEN-GHTZIAJQSA-N 1 1 350.466 2.424 40 30 FEEBMO CCOc1cc(C=NNC(N)=[NH2+])ccc1OC(=O)c1ccc(OC)cc1 ZINC000408767203 558690138 /nfs/dbraw/zinc/69/01/38/558690138.db2.gz DXFPQBVHQUNYNA-SRZZPIQSSA-N 1 1 356.382 2.130 40 30 FEEBMO C=CCn1cc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@@H]2Cc2ccccc2)c(C)n1 ZINC000019552340 263374420 /nfs/dbraw/zinc/37/44/20/263374420.db2.gz PENGSJMUGXBYBW-FDFHNCONSA-N 1 1 366.509 2.240 40 30 FEEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)c3csnn3)CC[C@@]2(c2ccccc2)C1 ZINC000248178415 518872768 /nfs/dbraw/zinc/87/27/68/518872768.db2.gz XDLIRAXVOWNIIO-APWZRJJASA-N 1 1 354.479 2.440 40 30 FEEBMO Cc1cc(C[N@@H+]2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)no1 ZINC000247904944 549391130 /nfs/dbraw/zinc/39/11/30/549391130.db2.gz JPDPFGBWCIHKJW-SZMVWBNQSA-N 1 1 354.410 2.166 40 30 FEEBMO Cc1cc(C[N@H+]2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)no1 ZINC000247904944 549391135 /nfs/dbraw/zinc/39/11/35/549391135.db2.gz JPDPFGBWCIHKJW-SZMVWBNQSA-N 1 1 354.410 2.166 40 30 FEEBMO C#CCOc1ccc(CN2C[C@H]3CCC[N@H+]3C[C@@H]2CCO)cc1OCC ZINC000019532184 220268261 /nfs/dbraw/zinc/26/82/61/220268261.db2.gz QRETYUFHJBYENH-MOPGFXCFSA-N 1 1 358.482 2.128 40 30 FEEBMO N#Cc1cccc(C[N@H+]2CC[C@@H]3OCCN(C(=O)c4ccco4)[C@H]3C2)c1 ZINC000108530806 543292366 /nfs/dbraw/zinc/29/23/66/543292366.db2.gz TVNYULJSOLBPET-ROUUACIJSA-N 1 1 351.406 2.267 40 30 FEEBMO N#Cc1cccc(C[N@@H+]2CC[C@@H]3OCCN(C(=O)c4ccco4)[C@H]3C2)c1 ZINC000108530806 543292369 /nfs/dbraw/zinc/29/23/69/543292369.db2.gz TVNYULJSOLBPET-ROUUACIJSA-N 1 1 351.406 2.267 40 30 FEEBMO N#Cc1cccc(C[N@H+]2CCOC[C@@]3(CC[C@H](Cn4cccn4)O3)C2)c1 ZINC000096063385 222008310 /nfs/dbraw/zinc/00/83/10/222008310.db2.gz CEMCBJOJUDTIAK-WOJBJXKFSA-N 1 1 352.438 2.205 40 30 FEEBMO C#CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC)cc1 ZINC000015672692 518255614 /nfs/dbraw/zinc/25/56/14/518255614.db2.gz JEWYUPFLPVZFKJ-JENIJYKNSA-N 1 1 370.497 2.092 40 30 biogenic,in-vitro FEEBMO C#CCN(C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC)cc1 ZINC000015672692 518255622 /nfs/dbraw/zinc/25/56/22/518255622.db2.gz JEWYUPFLPVZFKJ-JENIJYKNSA-N 1 1 370.497 2.092 40 30 biogenic,in-vitro FEEBMO CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)N1CC[NH+](C)CC1 ZINC000003169705 539360044 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