smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N(C)CC(=O)NCCC1=CCN(c2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573404955 948036221 /nfs/dbraw/zinc/03/62/21/948036221.db2.gz MAFIRNOWCHCDTD-UHFFFAOYSA-N 1 1 384.444 0.383 20 10 GCCDMO C[NH+]1CCN(c2ccc(CNC(=O)N3CC[N@@H+](C)C[C@@H](C(=O)[O-])C3)cc2)CC1 ZINC001598622293 994021616 /nfs/dbraw/zinc/02/16/16/994021616.db2.gz AMJKRRPWDPJEAE-QGZVFWFLSA-N 1 1 389.500 0.596 20 10 GCCDMO O=C(NCCCSc1nccs1)C(=O)NC[C@@H]1C[N@H+]2CCC[C@H]2CO1 ZINC000804056931 641629379 /nfs/dbraw/zinc/62/93/79/641629379.db2.gz UGSSTEVYSNPRDA-QWHCGFSZSA-N 1 1 384.527 0.721 20 10 GCCDMO CO[C@]1(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)CCS(=O)(=O)C1 ZINC000891243743 1185165277 /nfs/dbraw/zinc/16/52/77/1185165277.db2.gz USULESCSDCNFFB-SJLPKXTDSA-N 1 1 383.514 0.675 20 10 GCCDMO CN(C)c1ccc([C@H](CNC(=O)CN2CCS(=O)(=O)CC2)[NH+](C)C)cc1 ZINC000891255444 1185193508 /nfs/dbraw/zinc/19/35/08/1185193508.db2.gz PKSMBAIKKAFABH-KRWDZBQOSA-N 1 1 382.530 0.202 20 10 GCCDMO CC[C@H]1C(=O)NCCCN1C[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000933230475 1185638393 /nfs/dbraw/zinc/63/83/93/1185638393.db2.gz WYMCMFMGEBGQAQ-ICSRJNTNSA-N 1 1 390.528 0.779 20 10 GCCDMO COCCO[C@@H]1C[C@H](CO)C[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000278273544 1186865532 /nfs/dbraw/zinc/86/55/32/1186865532.db2.gz JJMIBSFQQIOGQH-PKOBYXMFSA-N 1 1 379.501 0.715 20 10 GCCDMO COCCO[C@@H]1C[C@H](CO)C[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000278273544 1186865534 /nfs/dbraw/zinc/86/55/34/1186865534.db2.gz JJMIBSFQQIOGQH-PKOBYXMFSA-N 1 1 379.501 0.715 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCO[C@H](OC)C3)CC2)cc1 ZINC000892429970 1187266233 /nfs/dbraw/zinc/26/62/33/1187266233.db2.gz WTVJIDQWTQRMLP-SFHVURJKSA-N 1 1 378.473 0.832 20 10 GCCDMO CCC[C@@H](NC(N)=O)C(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000299490883 1189814495 /nfs/dbraw/zinc/81/44/95/1189814495.db2.gz GPKMLHMIJUVRPI-QGZVFWFLSA-N 1 1 377.489 0.770 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@@H](C)C(=O)NCCF)CC2)cc1 ZINC000282155668 1194877841 /nfs/dbraw/zinc/87/78/41/1194877841.db2.gz MQCDURPUPUJUTI-HNNXBMFYSA-N 1 1 395.479 0.591 20 10 GCCDMO COc1ccc(N2CCN(C[C@H](O)CN3CCO[C@H]([C@@H](C)[NH3+])C3)CC2)cc1 ZINC000923299062 1200929097 /nfs/dbraw/zinc/92/90/97/1200929097.db2.gz WZEJPSHVBQPQFJ-KPFFTGBYSA-N 1 1 378.517 0.226 20 10 GCCDMO COc1ccc(N2CCN(C[C@H](O)CN3CCO[C@H]([C@H](C)[NH3+])C3)CC2)cc1 ZINC000923299064 1200929447 /nfs/dbraw/zinc/92/94/47/1200929447.db2.gz WZEJPSHVBQPQFJ-QRFRQXIXSA-N 1 1 378.517 0.226 20 10 GCCDMO COc1ccc(N2CCN(C[C@H](O)CN3CCCO[C@H](C[NH3+])C3)CC2)cc1 ZINC000923380504 1200975676 /nfs/dbraw/zinc/97/56/76/1200975676.db2.gz XIUPFRVGXIBOAW-AZUAARDMSA-N 1 1 378.517 0.228 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=S)NCC(=O)N(C)C)CC2)cc1 ZINC000742911059 1201809714 /nfs/dbraw/zinc/80/97/14/1201809714.db2.gz PNAQNMPLCRNWHC-UHFFFAOYSA-N 1 1 379.530 0.370 20 10 GCCDMO Cc1cc(NC(=O)CN2CC[NH+](Cc3cc4c(cc3O)OC[C@@H]4O)CC2)no1 ZINC000768441941 1202015726 /nfs/dbraw/zinc/01/57/26/1202015726.db2.gz MPYLUWULOSSKKP-INIZCTEOSA-N 1 1 388.424 0.871 20 10 GCCDMO Cc1cc(NC(=O)CN2CC[NH+](Cc3cc4c(cc3O)OC[C@H]4O)CC2)no1 ZINC000768441946 1202015755 /nfs/dbraw/zinc/01/57/55/1202015755.db2.gz MPYLUWULOSSKKP-MRXNPFEDSA-N 1 1 388.424 0.871 20 10 GCCDMO COCCCNC(=O)[C@H](C)N1CC[NH+](Cc2cc3c(cc2O)OC[C@H]3O)CC1 ZINC000768448399 1202016214 /nfs/dbraw/zinc/01/62/14/1202016214.db2.gz UTRKYTALHGHAFJ-KBXCAEBGSA-N 1 1 393.484 0.477 20 10 GCCDMO COCCCNC(=O)[C@H](C)N1CC[NH+](Cc2cc3c(cc2O)OC[C@@H]3O)CC1 ZINC000768448410 1202016284 /nfs/dbraw/zinc/01/62/84/1202016284.db2.gz UTRKYTALHGHAFJ-KSSFIOAISA-N 1 1 393.484 0.477 20 10 GCCDMO O=C(NCc1ccc(N2CCCC2)cc1)C(=O)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC000788934246 1205433253 /nfs/dbraw/zinc/43/32/53/1205433253.db2.gz VIUQAWZYFPRQCX-RTBURBONSA-N 1 1 386.496 0.882 20 10 GCCDMO COc1ccc(N2CCN(C[C@H](O)C[N@@H+](C)C3(CO)CCOCC3)CC2)cc1 ZINC000792409254 1205487274 /nfs/dbraw/zinc/48/72/74/1205487274.db2.gz MEOAMRYJEBWVQL-LJQANCHMSA-N 1 1 393.528 0.651 20 10 GCCDMO CC(C)(O)C[NH+]1CCN(C(=O)C(=O)NCc2ccc(N3CC=CC3)cc2)CC1 ZINC000807291819 1205578510 /nfs/dbraw/zinc/57/85/10/1205578510.db2.gz OVMWOMIYJSYANY-UHFFFAOYSA-N 1 1 386.496 0.594 20 10 GCCDMO Cn1nncc1NC(=O)C(=O)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000810396311 1205636596 /nfs/dbraw/zinc/63/65/96/1205636596.db2.gz KCZDEZKQCSAWTL-CYBMUJFWSA-N 1 1 392.847 0.893 20 10 GCCDMO Cn1nncc1NC(=O)C(=O)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC000810396311 1205636597 /nfs/dbraw/zinc/63/65/97/1205636597.db2.gz KCZDEZKQCSAWTL-CYBMUJFWSA-N 1 1 392.847 0.893 20 10 GCCDMO COc1ccc(N2CCN(CCCNC(=O)C3(O)CC[NH+](C)CC3)CC2)cc1 ZINC001182034196 1205854298 /nfs/dbraw/zinc/85/42/98/1205854298.db2.gz SETAILDTGSWUIK-UHFFFAOYSA-N 1 1 390.528 0.780 20 10 GCCDMO O=S1(=O)C[C@H]([NH2+]Cc2cc(Cl)c(F)cc2O)[C@@H](N2CCOCC2)C1 ZINC000293536744 530566716 /nfs/dbraw/zinc/56/67/16/530566716.db2.gz FKMQVWXQKHSLNT-KBPBESRZSA-N 1 1 378.853 0.772 20 10 GCCDMO C[C@H]1CN(c2nccnc2-c2nn[nH]n2)CC[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000820803940 606769151 /nfs/dbraw/zinc/76/91/51/606769151.db2.gz JYJMFWJVQZZQSF-NSHDSACASA-N 1 1 396.411 0.802 20 10 GCCDMO CC(C)(O)C[NH+]1CCN(C(=O)C(=O)NCCCSc2nccs2)CC1 ZINC000806279379 641643657 /nfs/dbraw/zinc/64/36/57/641643657.db2.gz MGCZTBSLFGIOGC-UHFFFAOYSA-N 1 1 386.543 0.657 20 10 GCCDMO COc1ccc(N2CCN(C(=O)C[N@H+](C)[C@@H](C)CN3CCOCC3)CC2)cc1 ZINC000279755225 1192597932 /nfs/dbraw/zinc/59/79/32/1192597932.db2.gz QTCCYUQJNITHJU-SFHVURJKSA-N 1 1 390.528 0.996 20 10 GCCDMO COc1ccc(N2CCN(C(=O)C[N@@H+](C)[C@@H](C)CN3CCOCC3)CC2)cc1 ZINC000279755225 1192597937 /nfs/dbraw/zinc/59/79/37/1192597937.db2.gz QTCCYUQJNITHJU-SFHVURJKSA-N 1 1 390.528 0.996 20 10 GCCDMO CCOC(=O)c1cnn2c1[nH]c(CN1CC[N@@H+](C[C@@H](C)O)C[C@@H]1C)cc2=O ZINC000275246410 1184566514 /nfs/dbraw/zinc/56/65/14/1184566514.db2.gz OFVBZXAFIWWKLZ-QWHCGFSZSA-N 1 1 377.445 0.499 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@]3(C)CCNC3=O)CC2)cc1 ZINC000892429203 1187262606 /nfs/dbraw/zinc/26/26/06/1187262606.db2.gz HHOHBPGTXDRDHL-LJQANCHMSA-N 1 1 375.473 0.395 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@H]3C[C@@H](C)OC3=O)CC2)cc1 ZINC000892429038 1187263654 /nfs/dbraw/zinc/26/36/54/1187263654.db2.gz BGCVBSKRWXQXBW-PBHICJAKSA-N 1 1 376.457 0.820 20 10 GCCDMO C[C@@]1(C(N)=O)CC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000280728870 1194016913 /nfs/dbraw/zinc/01/69/13/1194016913.db2.gz LAEGAUAQUDASRQ-LJQANCHMSA-N 1 1 378.448 0.476 20 10 GCCDMO O=C(CC[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1)NCc1ccc(O)c(O)c1 ZINC000272334056 1194450665 /nfs/dbraw/zinc/45/06/65/1194450665.db2.gz NIAFJHSYLVTZFO-KRWDZBQOSA-N 1 1 377.441 0.427 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)c3cccn4c(=O)[nH]nc34)CC2)cc1 ZINC000272853117 1194511175 /nfs/dbraw/zinc/51/11/75/1194511175.db2.gz SUZGFSHHONWJQI-UHFFFAOYSA-N 1 1 396.451 0.583 20 10 GCCDMO COC(=O)c1ccc(O)c([C@@H](C)[NH2+][C@H]2CC(=O)N(CCN3CCOCC3)C2)c1 ZINC000273533433 1194569757 /nfs/dbraw/zinc/56/97/57/1194569757.db2.gz WWGLSYFRBJKZBQ-ZBFHGGJFSA-N 1 1 391.468 0.763 20 10 GCCDMO COC(=O)c1ccc(O)c([C@H](C)[NH2+][C@@H]2CC(=O)N(CCN3CCOCC3)C2)c1 ZINC000273533424 1194569796 /nfs/dbraw/zinc/56/97/96/1194569796.db2.gz WWGLSYFRBJKZBQ-GOEBONIOSA-N 1 1 391.468 0.763 20 10 GCCDMO O=C(CN1C(=O)CSC1=S)N1CC2(C1)CC[N@@H+](Cc1cccc(=O)[nH]1)C2 ZINC001269897211 1194886238 /nfs/dbraw/zinc/88/62/38/1194886238.db2.gz DCYNXHBUULKKSD-UHFFFAOYSA-N 1 1 392.506 0.682 20 10 GCCDMO O=C(CN1C(=O)CSC1=S)N1C[C@H]2CC[C@@H](C1)[N@@H+]2CCn1ccnc1 ZINC001269897671 1194886607 /nfs/dbraw/zinc/88/66/07/1194886607.db2.gz HSIMLSNESWFKLV-BETUJISGSA-N 1 1 379.511 0.419 20 10 GCCDMO O=C(CN1C(=O)CSC1=S)N1CCCC2(C[NH+](Cc3cn[nH]c3)C2)C1 ZINC001269897658 1194886778 /nfs/dbraw/zinc/88/67/78/1194886778.db2.gz HDKAZPBMQXVOQZ-UHFFFAOYSA-N 1 1 379.511 0.694 20 10 GCCDMO CN(C)CC[N@H+]1CCC2(C1)CCN(C(=O)CN1C(=O)CSC1=S)CC2 ZINC001269898007 1194887111 /nfs/dbraw/zinc/88/71/11/1194887111.db2.gz MFVWNGXUAUZFTI-UHFFFAOYSA-N 1 1 384.571 0.723 20 10 GCCDMO O=C(CN1C(=O)CSC1=S)N1CC[C@H]2C[N@@H+](Cc3cccc(=O)[nH]3)C[C@H]21 ZINC001269898291 1194887231 /nfs/dbraw/zinc/88/72/31/1194887231.db2.gz QRZSCJIJTGQXAE-WCQYABFASA-N 1 1 392.506 0.680 20 10 GCCDMO CN(C)C(=O)C[NH+]1CCC(NC(=O)C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000283668391 1194928324 /nfs/dbraw/zinc/92/83/24/1194928324.db2.gz YRPKYEBUCOQSGI-UHFFFAOYSA-N 1 1 389.500 0.038 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)Cc3nc4ncccn4n3)CC2)cc1 ZINC000299510035 1195402923 /nfs/dbraw/zinc/40/29/23/1195402923.db2.gz RWTZFMWJJGICBM-UHFFFAOYSA-N 1 1 395.467 0.614 20 10 GCCDMO CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000895726245 1196109777 /nfs/dbraw/zinc/10/97/77/1196109777.db2.gz VFGWJPZDFOIVLD-BRWVUGGUSA-N 1 1 398.529 0.467 20 10 GCCDMO CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000895726248 1196109873 /nfs/dbraw/zinc/10/98/73/1196109873.db2.gz VFGWJPZDFOIVLD-YESZJQIVSA-N 1 1 398.529 0.467 20 10 GCCDMO CNC(=O)[C@]1(C)CC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000281240040 1196285443 /nfs/dbraw/zinc/28/54/43/1196285443.db2.gz UMGRVGDTFCVWKQ-HXUWFJFHSA-N 1 1 392.475 0.737 20 10 GCCDMO CNC(=O)[C@@]1(C)CC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000281240035 1196285630 /nfs/dbraw/zinc/28/56/30/1196285630.db2.gz UMGRVGDTFCVWKQ-FQEVSTJZSA-N 1 1 392.475 0.737 20 10 GCCDMO CN(C)c1ccc(CNC(=O)CN2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000131434983 1197377119 /nfs/dbraw/zinc/37/71/19/1197377119.db2.gz HQVOXDWISCPYTM-IBGZPJMESA-N 1 1 387.528 0.783 20 10 GCCDMO COCC[N@@H+](C)CCNC(=O)C(=O)N1CCCN(c2ccc(OC)cc2)CC1 ZINC000804083531 1200488838 /nfs/dbraw/zinc/48/88/38/1200488838.db2.gz ATWCWBYDTDIWGI-UHFFFAOYSA-N 1 1 392.500 0.428 20 10 GCCDMO CN(C)CC[N@@H+]1CC[C@H]2[C@@H]1CCN2C(=O)CCCN1C(=O)CSC1=S ZINC001273179523 1201011009 /nfs/dbraw/zinc/01/10/09/1201011009.db2.gz KLDNZZZYVHCZOP-KBPBESRZSA-N 1 1 384.571 0.864 20 10 GCCDMO CN(C)CC[N@H+]1CC[C@H]2[C@@H]1CCN2C(=O)CCCN1C(=O)CSC1=S ZINC001273179523 1201011014 /nfs/dbraw/zinc/01/10/14/1201011014.db2.gz KLDNZZZYVHCZOP-KBPBESRZSA-N 1 1 384.571 0.864 20 10 GCCDMO C[N@H+]1CCN(C(=O)CCCN2C(=O)CSC2=S)C[C@]2(CCCC(=O)N2)C1 ZINC001273179788 1201016333 /nfs/dbraw/zinc/01/63/33/1201016333.db2.gz MFJNWAYTPFJYIV-KRWDZBQOSA-N 1 1 398.554 0.440 20 10 GCCDMO CN(C)CC[N@@H+]1CCC2(CN(C(=O)CCCN3C(=O)CSC3=S)C2)C1 ZINC001273180625 1201025292 /nfs/dbraw/zinc/02/52/92/1201025292.db2.gz RVGAZGWLGPSJAL-UHFFFAOYSA-N 1 1 384.571 0.723 20 10 GCCDMO CN(C)CC[N@H+]1CCC2(CN(C(=O)CCCN3C(=O)CSC3=S)C2)C1 ZINC001273180625 1201025301 /nfs/dbraw/zinc/02/53/01/1201025301.db2.gz RVGAZGWLGPSJAL-UHFFFAOYSA-N 1 1 384.571 0.723 20 10 GCCDMO COc1ccc(O)c(CNC(=O)CC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)c1 ZINC000769539679 1202061402 /nfs/dbraw/zinc/06/14/02/1202061402.db2.gz RQAWUCBCVPEJOA-SFHVURJKSA-N 1 1 391.468 0.730 20 10 GCCDMO COc1ccc(O)c(CNC(=O)CC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)c1 ZINC000769539676 1202061567 /nfs/dbraw/zinc/06/15/67/1202061567.db2.gz RQAWUCBCVPEJOA-GOSISDBHSA-N 1 1 391.468 0.730 20 10 GCCDMO CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000769842973 1202076105 /nfs/dbraw/zinc/07/61/05/1202076105.db2.gz UGPVENZDRKBARZ-UHFFFAOYSA-N 1 1 398.529 0.862 20 10 GCCDMO CN(CCN(C)C1CC[NH+](C)CC1)C(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000769842973 1202076107 /nfs/dbraw/zinc/07/61/07/1202076107.db2.gz UGPVENZDRKBARZ-UHFFFAOYSA-N 1 1 398.529 0.862 20 10 GCCDMO C[C@@H](NC(=O)C(=O)NCCC(=O)N1CC[NH+](C)CC1)c1ccc(N(C)C)cc1 ZINC000787607290 1205394578 /nfs/dbraw/zinc/39/45/78/1205394578.db2.gz BXOWJNGEQLSTJR-OAHLLOKOSA-N 1 1 389.500 0.210 20 10 GCCDMO O=C(NCc1ccc(N2CCOCC2)cc1)C(=O)NC[C@@H]1CC[N@H+](C2CC2)C1 ZINC000788321130 1205420449 /nfs/dbraw/zinc/42/04/49/1205420449.db2.gz SUPHHILCGWTQDI-KRWDZBQOSA-N 1 1 386.496 0.740 20 10 GCCDMO CCN(CC)c1ccc(CNC(=O)C(=O)N[C@H]2CC[N@@H+](CCOC)C2)cc1 ZINC000788954738 1205433420 /nfs/dbraw/zinc/43/34/20/1205433420.db2.gz OOOFFURKWUVBIX-KRWDZBQOSA-N 1 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379.432 0.883 20 10 GCCDMO COC(=O)[C@@H]1C[N@@H+](Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)C[C@@H]1C(=O)[O-] ZINC001598828197 996407575 /nfs/dbraw/zinc/40/75/75/996407575.db2.gz OZFLOIUOSWMTGM-LSDHHAIUSA-N 1 1 379.432 0.883 20 10 GCCDMO COc1c(O)c(C[NH2+]CCS(=O)(=O)N2CCSCC2)ccc1[N+](=O)[O-] ZINC000278953732 530344647 /nfs/dbraw/zinc/34/46/47/530344647.db2.gz ZTBFLNZEFLQKRC-UHFFFAOYSA-N 1 1 391.471 0.777 20 10 GCCDMO CNS(=O)(=O)CC(=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000376528473 530816014 /nfs/dbraw/zinc/81/60/14/530816014.db2.gz PSMCVTWWJXCZFM-ZDUSSCGKSA-N 1 1 375.878 0.675 20 10 GCCDMO CNS(=O)(=O)CC(=O)N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC000376528473 530816015 /nfs/dbraw/zinc/81/60/15/530816015.db2.gz PSMCVTWWJXCZFM-ZDUSSCGKSA-N 1 1 375.878 0.675 20 10 GCCDMO NS(=O)(=O)C1(C(=O)N[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000845834544 642453932 /nfs/dbraw/zinc/45/39/32/642453932.db2.gz UMUJKQXULPPUPE-ZDUSSCGKSA-N 1 1 387.889 0.947 20 10 GCCDMO 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/nfs/dbraw/zinc/61/20/08/1205612008.db2.gz ALERVXOLFUBIBN-SJLPKXTDSA-N 1 1 376.501 0.375 20 10 GCCDMO COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CC[C@@H](CC(N)=O)C3)CC2)cc1 ZINC000808772348 1205612041 /nfs/dbraw/zinc/61/20/41/1205612041.db2.gz ALERVXOLFUBIBN-WMZOPIPTSA-N 1 1 376.501 0.375 20 10 GCCDMO COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CC[C@@H](c4nnn[n-]4)C3)CC2)cc1 ZINC001175705875 1205740788 /nfs/dbraw/zinc/74/07/88/1205740788.db2.gz ACWIESLYDYJXGQ-WBVHZDCISA-N 1 1 387.488 0.181 20 10 GCCDMO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CC[C@@H](c4nn[nH]n4)C3)CC2)cc1 ZINC001175705875 1205740789 /nfs/dbraw/zinc/74/07/89/1205740789.db2.gz ACWIESLYDYJXGQ-WBVHZDCISA-N 1 1 387.488 0.181 20 10 GCCDMO COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CC[C@@H](c4nn[nH]n4)C3)CC2)cc1 ZINC001175705875 1205740790 /nfs/dbraw/zinc/74/07/90/1205740790.db2.gz ACWIESLYDYJXGQ-WBVHZDCISA-N 1 1 387.488 0.181 20 10 GCCDMO COc1cc(C)c(C[NH+]2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(O)c1 ZINC001180462276 1205825451 /nfs/dbraw/zinc/82/54/51/1205825451.db2.gz HTVJUIVUCPQBHD-UHFFFAOYSA-N 1 1 377.441 0.212 20 10 GCCDMO COc1c(O)c(C[NH2+]CCNS(=O)(=O)Cc2ccon2)ccc1[N+](=O)[O-] ZINC000775028592 1205941521 /nfs/dbraw/zinc/94/15/21/1205941521.db2.gz FBMJNTPQINRXPO-UHFFFAOYSA-N 1 1 386.386 0.506 20 10 GCCDMO O=S1(=O)C[C@H]([NH2+]Cc2cc(Cl)c(F)cc2O)[C@H](N2CCOCC2)C1 ZINC000293536746 530566557 /nfs/dbraw/zinc/56/65/57/530566557.db2.gz FKMQVWXQKHSLNT-UONOGXRCSA-N 1 1 378.853 0.772 20 10 GCCDMO NS(=O)(=O)C1(C(=O)N[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000845834542 642454069 /nfs/dbraw/zinc/45/40/69/642454069.db2.gz UMUJKQXULPPUPE-CYBMUJFWSA-N 1 1 387.889 0.947 20 10 GCCDMO NS(=O)(=O)C1(C(=O)N[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000845834542 642454071 /nfs/dbraw/zinc/45/40/71/642454071.db2.gz UMUJKQXULPPUPE-CYBMUJFWSA-N 1 1 387.889 0.947 20 10 GCCDMO CO[C@@]1(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)CCS(=O)(=O)C1 ZINC000891243746 1185165406 /nfs/dbraw/zinc/16/54/06/1185165406.db2.gz USULESCSDCNFFB-WMZOPIPTSA-N 1 1 383.514 0.675 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N(C[C@@H](C)O)[C@@H](C)CO)CC2)cc1 ZINC000276006561 1185440005 /nfs/dbraw/zinc/44/00/05/1185440005.db2.gz AUOHOCWRZMVCFI-DLBZAZTESA-N 1 1 394.516 0.590 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N(C[C@H](C)O)[C@@H](C)CO)CC2)cc1 ZINC000276006567 1185440253 /nfs/dbraw/zinc/44/02/53/1185440253.db2.gz AUOHOCWRZMVCFI-IRXDYDNUSA-N 1 1 394.516 0.590 20 10 GCCDMO C[C@@H](O)C[N@@H+](CC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@H](C)CO ZINC000276145113 1185605633 /nfs/dbraw/zinc/60/56/33/1185605633.db2.gz DAAKCULPNWUVOH-HUUCEWRRSA-N 1 1 383.464 0.342 20 10 GCCDMO CNC(=O)C1CC[NH+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000051505475 1186462793 /nfs/dbraw/zinc/46/27/93/1186462793.db2.gz RYQWJUHZMJVTMP-UHFFFAOYSA-N 1 1 392.475 0.737 20 10 GCCDMO COC[C@]1(C)NC(=O)N(CC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1=O ZINC000277704495 1186570930 /nfs/dbraw/zinc/57/09/30/1186570930.db2.gz HOPIIXJZSFUHAJ-IBGZPJMESA-N 1 1 376.457 0.774 20 10 GCCDMO O=C(Cn1ccc(=O)[nH]c1=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 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CIIWGLKURQDDDL-KRWDZBQOSA-N 1 1 384.571 0.723 20 10 GCCDMO C[NH+](C)CCN1CC[C@]2(C1)CCCN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001269897192 1194886202 /nfs/dbraw/zinc/88/62/02/1194886202.db2.gz CIIWGLKURQDDDL-KRWDZBQOSA-N 1 1 384.571 0.723 20 10 GCCDMO CN(C)c1ccc([C@@H](CNC(=O)NCC(=O)N=S(C)(C)=O)[NH+](C)C)cc1 ZINC000896093435 1196126415 /nfs/dbraw/zinc/12/64/15/1196126415.db2.gz BBFKVCGCLSZJHE-OAHLLOKOSA-N 1 1 383.518 0.909 20 10 GCCDMO CN1CCN(c2ccc(CNC(=O)C(=O)NC3CC[NH+](C4CC4)CC3)cc2)CC1 ZINC000897389388 1197199047 /nfs/dbraw/zinc/19/90/47/1197199047.db2.gz JVLCNEFTVOIICP-UHFFFAOYSA-N 1 1 399.539 0.798 20 10 GCCDMO COc1ccc(N2CCN(C[C@H](O)CN3CCCO[C@@H](C[NH3+])C3)CC2)cc1 ZINC000923380505 1200975933 /nfs/dbraw/zinc/97/59/33/1200975933.db2.gz XIUPFRVGXIBOAW-ICSRJNTNSA-N 1 1 378.517 0.228 20 10 GCCDMO C[N@H+]1CCN(C(=O)CCCN2C(=O)CSC2=S)C[C@@]2(CCCC(=O)N2)C1 ZINC001273179789 1201016827 /nfs/dbraw/zinc/01/68/27/1201016827.db2.gz MFJNWAYTPFJYIV-QGZVFWFLSA-N 1 1 398.554 0.440 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNc3ncccc3S(N)(=O)=O)CC2)cc1 ZINC000733075628 1201574569 /nfs/dbraw/zinc/57/45/69/1201574569.db2.gz SJSZLQAORSPWKO-UHFFFAOYSA-N 1 1 391.497 0.972 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)CN3CCCNC3=O)CC2)cc1 ZINC000742919896 1201810796 /nfs/dbraw/zinc/81/07/96/1201810796.db2.gz LKJRRKPMHIWIDX-UHFFFAOYSA-N 1 1 375.473 0.349 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3CC(=O)N(C4CC4)C3)CC2)cc1 ZINC000742920173 1201810964 /nfs/dbraw/zinc/81/09/64/1201810964.db2.gz FZCYFQJNPVRMIM-MRXNPFEDSA-N 1 1 386.496 0.944 20 10 GCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCCn3cncn3)CC2)cc1 ZINC000743363880 1201816470 /nfs/dbraw/zinc/81/64/70/1201816470.db2.gz WXOHMNBAVWSRLQ-UHFFFAOYSA-N 1 1 387.488 0.798 20 10 GCCDMO C[C@H](C(=O)N1CCCC1)N1CC[NH+](Cc2cc3c(cc2O)OC[C@@H]3O)CC1 ZINC000768463022 1202017426 /nfs/dbraw/zinc/01/74/26/1202017426.db2.gz FBHWWHPXZUIELI-KDOFPFPSSA-N 1 1 375.469 0.947 20 10 GCCDMO C[C@@H](C(=O)N1CCCC1)N1CC[NH+](Cc2cc3c(cc2O)OC[C@@H]3O)CC1 ZINC000768463023 1202017733 /nfs/dbraw/zinc/01/77/33/1202017733.db2.gz FBHWWHPXZUIELI-KSSFIOAISA-N 1 1 375.469 0.947 20 10 GCCDMO CN(C)c1ccc(CNC(=O)C(=O)NCCCCN2CC[NH+](C)CC2)cc1F ZINC000787913032 1205408001 /nfs/dbraw/zinc/40/80/01/1205408001.db2.gz UPVHITDPJPFJSC-UHFFFAOYSA-N 1 1 393.507 0.652 20 10 GCCDMO O=C(NCc1ccc(N2CCOCC2)cc1)C(=O)N[C@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000788312865 1205420003 /nfs/dbraw/zinc/42/00/03/1205420003.db2.gz NPAFYCFCNKROKV-PKOBYXMFSA-N 1 1 386.496 0.882 20 10 GCCDMO O=C(NCc1ccc(N2CCCC2)cc1)C(=O)NC[C@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC000788934239 1205433383 /nfs/dbraw/zinc/43/33/83/1205433383.db2.gz VIUQAWZYFPRQCX-MOPGFXCFSA-N 1 1 386.496 0.882 20 10 GCCDMO Cc1cc(N(C)C)ccc1CNC(=O)C(=O)NC[C@H](C)CN1CC[NH+](C)CC1 ZINC000790185047 1205458213 /nfs/dbraw/zinc/45/82/13/1205458213.db2.gz OYPPPYGZLFOPKF-INIZCTEOSA-N 1 1 389.544 0.677 20 10 GCCDMO C[C@@H](CNC(=O)C(=O)NCCCSc1nccs1)CN1CC[NH+](C)CC1 ZINC000790185020 1205458281 /nfs/dbraw/zinc/45/82/81/1205458281.db2.gz OHLGMDJGKKRXPL-AWEZNQCLSA-N 1 1 399.586 0.741 20 10 GCCDMO CCCCN(Cc1ccccc1O)C(=O)C(=O)NC[C@H]1C[N@@H+](C)CCN1C ZINC000806059349 1205548965 /nfs/dbraw/zinc/54/89/65/1205548965.db2.gz DORYPMSEKFBWDC-KRWDZBQOSA-N 1 1 376.501 0.883 20 10 GCCDMO Cc1cc(N(C)C)ccc1CNC(=O)C(=O)N1CC[NH+](CC(C)(C)O)CC1 ZINC000807097151 1205575530 /nfs/dbraw/zinc/57/55/30/1205575530.db2.gz KUIDTRJPLVOOCB-UHFFFAOYSA-N 1 1 376.501 0.592 20 10 GCCDMO Cc1cc(N(C)C)ccc1CNC(=O)C(=O)N1CC[N@H+](CC(C)(C)O)[C@@H](C)C1 ZINC000807100317 1205575535 /nfs/dbraw/zinc/57/55/35/1205575535.db2.gz IURBKIXEDBUOFA-INIZCTEOSA-N 1 1 390.528 0.981 20 10 GCCDMO Cc1cc(N(C)C)ccc1CNC(=O)C(=O)N1CC[N@@H+](CC(C)(C)O)[C@@H](C)C1 ZINC000807100317 1205575536 /nfs/dbraw/zinc/57/55/36/1205575536.db2.gz IURBKIXEDBUOFA-INIZCTEOSA-N 1 1 390.528 0.981 20 10 GCCDMO Cn1nncc1NC(=O)C(=O)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000810396313 1205636776 /nfs/dbraw/zinc/63/67/76/1205636776.db2.gz KCZDEZKQCSAWTL-ZDUSSCGKSA-N 1 1 392.847 0.893 20 10 GCCDMO Cn1nncc1NC(=O)C(=O)N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC000810396313 1205636778 /nfs/dbraw/zinc/63/67/78/1205636778.db2.gz KCZDEZKQCSAWTL-ZDUSSCGKSA-N 1 1 392.847 0.893 20 10 GCCDMO CNS(=O)(=O)NC1CCN(Cc2ccc(N3CC[NH+](C)CC3)cc2)CC1 ZINC000811498465 1205652613 /nfs/dbraw/zinc/65/26/13/1205652613.db2.gz VSIFHNXDXWCGJE-UHFFFAOYSA-N 1 1 381.546 0.457 20 10 GCCDMO COc1c(O)c(C[NH2+]CCNS(=O)(=O)c2cccnc2)ccc1[N+](=O)[O-] ZINC000775031146 1205941952 /nfs/dbraw/zinc/94/19/52/1205941952.db2.gz CJTNKQBQUPHZSH-UHFFFAOYSA-N 1 1 382.398 0.772 20 10 GCCDMO COC(=O)CCS(=O)(=O)NCCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC001188400863 1205982320 /nfs/dbraw/zinc/98/23/20/1205982320.db2.gz CPTDJIZNUVGSGJ-UHFFFAOYSA-N 1 1 399.513 0.690 20 10 GCCDMO C[C@@H]1CN(c2nccnc2-c2nn[nH]n2)CC[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000820803939 606769199 /nfs/dbraw/zinc/76/91/99/606769199.db2.gz JYJMFWJVQZZQSF-LLVKDONJSA-N 1 1 396.411 0.802 20 10 GCCDMO COCCO[C@H]1C[C@@H](CO)C[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000278273542 1186865274 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20 10 GCCDMO COCC[C@H]1COCC[N@@H+]1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000812887269 1205669899 /nfs/dbraw/zinc/66/98/99/1205669899.db2.gz SSPJTDXGORXSDB-VQTJNVASSA-N 1 1 393.528 0.915 20 10 GCCDMO COCC[C@H]1COCC[N@H+]1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000812887269 1205669900 /nfs/dbraw/zinc/66/99/00/1205669900.db2.gz SSPJTDXGORXSDB-VQTJNVASSA-N 1 1 393.528 0.915 20 10 GCCDMO COc1ccc2c(c1)c1c(n2CC(=O)NC[C@]2(CO)COCC[NH2+]2)CCCC1 ZINC001171662124 1205708910 /nfs/dbraw/zinc/70/89/10/1205708910.db2.gz NLZUHLKXBNNYAC-NRFANRHFSA-N 1 1 387.480 0.996 20 10 GCCDMO COC(=O)Cn1cc(C[NH2+]Cc2ccc(N3CCC(C(N)=O)CC3)cc2)nn1 ZINC001183854011 1205901320 /nfs/dbraw/zinc/90/13/20/1205901320.db2.gz FWBJIPYJTBQYNU-UHFFFAOYSA-N 1 1 386.456 0.443 20 10 GCCDMO COc1c(O)c(C[NH2+]Cc2ccc(C(=O)NCC(N)=O)cc2)ccc1[N+](=O)[O-] ZINC000775051177 1205947980 /nfs/dbraw/zinc/94/79/80/1205947980.db2.gz OBNCDRUUUZSCTN-UHFFFAOYSA-N 1 1 388.380 0.814 20 10 GCCDMO