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)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000045615333 1067962716 /nfs/dbraw/zinc/96/27/16/1067962716.db2.gz VXNOHLREJGCPTF-UHFFFAOYSA-N 1 0 454.553 -0.141 20 30 JBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(C(=O)C[NH+]3CCCC3)CC2)CC1 ZINC000489157845 1067995754 /nfs/dbraw/zinc/99/57/54/1067995754.db2.gz PUEYJEQBWKYNAV-UHFFFAOYSA-N 1 0 488.614 -0.369 20 30 JBEDRO CC[NH+](CC)CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000507688476 1067896664 /nfs/dbraw/zinc/89/66/64/1067896664.db2.gz QNVFRTFNBHSIKH-UHFFFAOYSA-N 1 0 490.630 -0.123 20 30 JBEDRO C[NH+](C)CCn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000510101850 1067639361 /nfs/dbraw/zinc/63/93/61/1067639361.db2.gz WHOBNVUUQNADMZ-UHFFFAOYSA-N 1 0 464.577 -0.268 20 30 JBEDRO C[NH+]1CCC(n2c(=O)c(=Cc3cscn3)sc2=C(C#N)C(=O)NCCN2CCOCC2)CC1 ZINC000514340706 1067784372 /nfs/dbraw/zinc/78/43/72/1067784372.db2.gz AMEGDROWMVAFGJ-UHFFFAOYSA-N 1 0 488.639 -0.416 20 30 JBEDRO CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C1CC[NH+](C)CC1 ZINC000514341674 1067789520 /nfs/dbraw/zinc/78/95/20/1067789520.db2.gz SXGKLNNUNVQQBT-UHFFFAOYSA-N 1 0 458.588 -0.044 20 30 JBEDRO C[NH+](C)CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000514457582 1067796153 /nfs/dbraw/zinc/79/61/53/1067796153.db2.gz XMFUKAWBAIYUKJ-UHFFFAOYSA-N 1 0 462.576 -0.903 20 30 JBEDRO C[NH+]1CCC(n2c(=O)c(=Cc3ccco3)sc2=C(C#N)C(=O)NCCN2CCOCC2)CC1 ZINC000514482517 1067808753 /nfs/dbraw/zinc/80/87/53/1067808753.db2.gz VCZVNXFALCEDMN-UHFFFAOYSA-N 1 0 471.583 -0.279 20 30 JBEDRO C[NH+]1CCC(n2c(=O)c(=Cc3ccncc3)sc2=C(C#N)C(=O)NCCN2CCOCC2)CC1 ZINC000516371432 1067839427 /nfs/dbraw/zinc/83/94/27/1067839427.db2.gz PMLYZZQQXYQKHO-UHFFFAOYSA-N 1 0 482.610 -0.477 20 30 JBEDRO CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2C2CC[NH+](C)CC2)CC1 ZINC000516832197 1067851305 /nfs/dbraw/zinc/85/13/05/1067851305.db2.gz KZDCMSMRAWJOQC-UHFFFAOYSA-N 1 0 469.615 -0.423 20 30 JBEDRO C[NH+]1CCC(n2c(=O)c(=Cc3ccccn3)sc2=C(C#N)C(=O)NCCN2CCOCC2)CC1 ZINC000518714615 1067882001 /nfs/dbraw/zinc/88/20/01/1067882001.db2.gz VKPFKWGYSAUVPF-UHFFFAOYSA-N 1 0 482.610 -0.477 20 30 JBEDRO COCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(C)(C)C[NH+](C)C ZINC000524281816 1067941616 /nfs/dbraw/zinc/94/16/16/1067941616.db2.gz AZIZHBLQTGZEFW-UHFFFAOYSA-N 1 0 460.604 -0.113 20 30 JBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000590841298 1068026490 /nfs/dbraw/zinc/02/64/90/1068026490.db2.gz ZKMVGQDPIJVXBP-FQEVSTJZSA-N 1 0 489.598 -0.038 20 30 JBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000590841299 1068026997 /nfs/dbraw/zinc/02/69/97/1068026997.db2.gz ZKMVGQDPIJVXBP-HXUWFJFHSA-N 1 0 489.598 -0.038 20 30 JBEDRO COCCNC(=O)C1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000603445514 1068046750 /nfs/dbraw/zinc/04/67/50/1068046750.db2.gz PQDJMLZTGVSCHN-UHFFFAOYSA-N 1 0 477.587 -0.134 20 30 JBEDRO Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(CC(C)(C)C[NH+](C)C)c1=O ZINC000608911569 1068067657 /nfs/dbraw/zinc/06/76/57/1068067657.db2.gz AYFFXPQAXPUMMF-UHFFFAOYSA-N 1 0 458.588 -0.407 20 30 JBEDRO CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2CC(C)(C)C[NH+](C)C)CC1 ZINC000608912022 1068069940 /nfs/dbraw/zinc/06/99/40/1068069940.db2.gz KQSVCXQJDVOBGX-UHFFFAOYSA-N 1 0 485.658 -0.102 20 30 JBEDRO C[NH+](C)CC(C)(C)Cn1c(=O)c(=Cc2ccccn2)sc1=C(C#N)C(=O)NCCN1CCOCC1 ZINC000608912504 1068069330 /nfs/dbraw/zinc/06/93/30/1068069330.db2.gz POTUFBQVXPLNQR-UHFFFAOYSA-N 1 0 498.653 -0.156 20 30 JBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(C(=O)N3CCOCC3)CC2)CC1 ZINC000608922617 1068071738 /nfs/dbraw/zinc/07/17/38/1068071738.db2.gz DPIUHNDPBFHJEJ-UHFFFAOYSA-N 1 0 489.598 -0.038 20 30 JBEDRO Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CC(C)(C)C[NH+](C)C)c2=O)cn1 ZINC000727162452 1068442817 /nfs/dbraw/zinc/44/28/17/1068442817.db2.gz FPZCRLWDEGNFJX-UHFFFAOYSA-N 1 0 458.588 -0.407 20 30 JBEDRO COCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(C)(C)C[NH+](C)C ZINC000727162629 1068442774 /nfs/dbraw/zinc/44/27/74/1068442774.db2.gz PKVYPMPWHLXNEE-UHFFFAOYSA-N 1 0 460.604 -0.113 20 30 JBEDRO CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cnn(C)c3)c(=O)n2CC(C)(C)C[NH+](C)C)CC1 ZINC000727162791 1068440397 /nfs/dbraw/zinc/44/03/97/1068440397.db2.gz WRQZTEINXNAOTD-UHFFFAOYSA-N 1 0 485.658 -0.102 20 30 JBEDRO C[NH+]1CCC(n2c(=O)c(=Cc3ccoc3)sc2=C(C#N)C(=O)NCCN2CCOCC2)CC1 ZINC000727418694 1068446778 /nfs/dbraw/zinc/44/67/78/1068446778.db2.gz VSMZYJHWKFLKHA-UHFFFAOYSA-N 1 0 471.583 -0.279 20 30 JBEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)COC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000748575984 1069114266 /nfs/dbraw/zinc/11/42/66/1069114266.db2.gz PXJZYVWHNODWHC-HNNXBMFYSA-N 1 0 452.533 -0.259 20 30 JBEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)COC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000748575985 1069114458 /nfs/dbraw/zinc/11/44/58/1069114458.db2.gz PXJZYVWHNODWHC-OAHLLOKOSA-N 1 0 452.533 -0.259 20 30 JBEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000749006544 1069118190 /nfs/dbraw/zinc/11/81/90/1069118190.db2.gz VKKGDJJRNMKJOK-KRWDZBQOSA-N 1 0 452.533 -0.147 20 30 JBEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000749006545 1069117994 /nfs/dbraw/zinc/11/79/94/1069117994.db2.gz VKKGDJJRNMKJOK-QGZVFWFLSA-N 1 0 452.533 -0.147 20 30 JBEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1 ZINC000749016735 1069119311 /nfs/dbraw/zinc/11/93/11/1069119311.db2.gz CHJWGXRTIMIAOH-KRWDZBQOSA-N 1 0 452.533 -0.147 20 30 JBEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1 ZINC000749016737 1069119184 /nfs/dbraw/zinc/11/91/84/1069119184.db2.gz CHJWGXRTIMIAOH-QGZVFWFLSA-N 1 0 452.533 -0.147 20 30 JBEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)C1 ZINC000749274675 1069159255 /nfs/dbraw/zinc/15/92/55/1069159255.db2.gz LKMUNXLNRSYUAA-KRWDZBQOSA-N 1 0 452.533 -0.147 20 30 JBEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)C1 ZINC000749274677 1069159068 /nfs/dbraw/zinc/15/90/68/1069159068.db2.gz LKMUNXLNRSYUAA-QGZVFWFLSA-N 1 0 452.533 -0.147 20 30 JBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(C(=O)NCCO)CC2)CC1 ZINC000920210385 1068284725 /nfs/dbraw/zinc/28/47/25/1068284725.db2.gz RASSOIMSLKIABK-UHFFFAOYSA-N 1 0 463.560 -0.788 20 30 JBEDRO CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cnn(C)c3)c(=O)n2C2CC[NH+](C)CC2)CC1 ZINC000920398336 1068289040 /nfs/dbraw/zinc/28/90/40/1068289040.db2.gz DZMSCBMNQSWRMV-UHFFFAOYSA-N 1 0 469.615 -0.423 20 30 JBEDRO Cc1nn(C)c(C)c1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C2CC[NH+](C)CC2)c1=O ZINC000920398401 1068289167 /nfs/dbraw/zinc/28/91/67/1068289167.db2.gz FZWQQUCOOVEIOO-UHFFFAOYSA-N 1 0 470.599 -0.111 20 30 JBEDRO CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C1CC[NH+](C)CC1 ZINC000920398713 1068288785 /nfs/dbraw/zinc/28/87/85/1068288785.db2.gz IZIMAAVJQACZSO-UHFFFAOYSA-N 1 0 458.588 -0.044 20 30 JBEDRO COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)nn(C)c2C)c(=O)n1C1CC[NH+](C)CC1 ZINC000920399569 1068288920 /nfs/dbraw/zinc/28/89/20/1068288920.db2.gz SQPCBDJKNTUNSH-UHFFFAOYSA-N 1 0 458.588 -0.207 20 30 JBEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC001128492987 1068414284 /nfs/dbraw/zinc/41/42/84/1068414284.db2.gz YLJCMWJZLWXZRO-UHFFFAOYSA-N 1 0 451.549 -0.259 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C[N@H+](C)C(C)C)C(=O)OCC ZINC001142590965 1069235013 /nfs/dbraw/zinc/23/50/13/1069235013.db2.gz VZGJTKGSULIECU-GJZGRUSLSA-N 1 0 476.596 -0.751 20 30 JBEDRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n(C(=O)C#Cc1ccccc1)c(N)nc2=O ZINC001142862903 1069236651 /nfs/dbraw/zinc/23/66/51/1069236651.db2.gz ZTNWIFMVWQRCFR-FUHWJXTLSA-N 1 0 482.497 -0.271 20 30 JBEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n(C(=O)C#Cc1ccccc1)c(N)nc2=O ZINC001142862904 1069236615 /nfs/dbraw/zinc/23/66/15/1069236615.db2.gz ZTNWIFMVWQRCFR-WMZOPIPTSA-N 1 0 482.497 -0.271 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C1CC[NH+](C)CC1)C(=O)OCC ZINC001143317608 1069240434 /nfs/dbraw/zinc/24/04/34/1069240434.db2.gz ZCDCLFNPGLPHQF-HOTGVXAUSA-N 1 0 488.607 -0.750 20 30 JBEDRO C=CC[C@@H](C)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H]([NH3+])C(C)C)c(=O)nc1N ZINC001144026409 1068574696 /nfs/dbraw/zinc/57/46/96/1068574696.db2.gz HFPIBBWRTHEMRA-HZSPNIEDSA-N 1 0 450.496 -0.111 20 30 JBEDRO C=CC[C@H](C)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001144026410 1068574713 /nfs/dbraw/zinc/57/47/13/1068574713.db2.gz HFPIBBWRTHEMRA-IHRRRGAJSA-N 1 0 450.496 -0.111 20 30 JBEDRO C=CC[C@H](C)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H]([NH3+])C(C)C)c(=O)nc1N ZINC001144026411 1068574568 /nfs/dbraw/zinc/57/45/68/1068574568.db2.gz HFPIBBWRTHEMRA-MELADBBJSA-N 1 0 450.496 -0.111 20 30 JBEDRO C=CC[C@@H](C)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001144026412 1068574450 /nfs/dbraw/zinc/57/44/50/1068574450.db2.gz HFPIBBWRTHEMRA-RDBSUJKOSA-N 1 0 450.496 -0.111 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)CN(C)C(N)=[NH2+])cn2n1 ZINC001144136808 1068575102 /nfs/dbraw/zinc/57/51/02/1068575102.db2.gz LLWZNNGOVBHXIL-KRWDZBQOSA-N 1 0 496.576 -0.285 20 30 JBEDRO CN(CC(=O)N[C@@H]1CCCN(c2cc(=O)n(C)c(=O)n2Cc2cc(F)ccc2C#N)C1)C(N)=[NH2+] ZINC001144141253 1068575211 /nfs/dbraw/zinc/57/52/11/1068575211.db2.gz CKEYIMNZRFBNHY-QGZVFWFLSA-N 1 0 470.509 -0.484 20 30 JBEDRO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](NC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccnc2ccc(OC)cc21 ZINC001144907768 1068589212 /nfs/dbraw/zinc/58/92/12/1068589212.db2.gz ZHFJMFXNIYCHOY-BXTYBAFPSA-N 1 0 499.564 -0.059 20 30 JBEDRO CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)N(CC[NH3+])S(C)(=O)=O)c1nsc(N)n1 ZINC001146632613 1068610169 /nfs/dbraw/zinc/61/01/69/1068610169.db2.gz PMQIJOKMUQMVSO-DJKKODMXSA-N 1 0 450.543 -0.292 20 30 JBEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC001155755679 1069286966 /nfs/dbraw/zinc/28/69/66/1069286966.db2.gz SPWRGUPZLBULMS-INIZCTEOSA-N 1 0 451.549 -0.526 20 30 JBEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC001155755680 1069286830 /nfs/dbraw/zinc/28/68/30/1069286830.db2.gz SPWRGUPZLBULMS-MRXNPFEDSA-N 1 0 451.549 -0.526 20 30 JBEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1 ZINC001155755709 1069286937 /nfs/dbraw/zinc/28/69/37/1069286937.db2.gz UBTVLAPVJSJLON-INIZCTEOSA-N 1 0 451.549 -0.526 20 30 JBEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1 ZINC001155755710 1069287725 /nfs/dbraw/zinc/28/77/25/1069287725.db2.gz UBTVLAPVJSJLON-MRXNPFEDSA-N 1 0 451.549 -0.526 20 30 JBEDRO CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C ZINC001157335035 1069293825 /nfs/dbraw/zinc/29/38/25/1069293825.db2.gz BRCXOCZZNLITSW-MHORFTMASA-N 1 0 455.600 -0.193 20 30 JBEDRO CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C ZINC001157335052 1069293681 /nfs/dbraw/zinc/29/36/81/1069293681.db2.gz BRCXOCZZNLITSW-XSLAGTTESA-N 1 0 455.600 -0.193 20 30 JBEDRO CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C[NH3+] ZINC001157412099 1069295823 /nfs/dbraw/zinc/29/58/23/1069295823.db2.gz SUHNBXUBSACZIA-BZSNNMDCSA-N 1 0 455.600 -0.147 20 30 JBEDRO CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)N3CC[C@@H](C)[C@@H]([NH3+])C3)=CCS[C@H]12)c1csc(N)n1 ZINC001157809754 1069299266 /nfs/dbraw/zinc/29/92/66/1069299266.db2.gz FHUSSFGKEZFXIV-IKJXTRMSSA-N 1 0 479.588 -0.445 20 30 JBEDRO CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)N3CCC[C@H](C[NH3+])[C@H]3C)=CCS[C@H]12)c1csc(N)n1 ZINC001157842337 1069299458 /nfs/dbraw/zinc/29/94/58/1069299458.db2.gz KIBCXBYXFHNVBK-DGXJZJMNSA-N 1 0 493.615 -0.055 20 30 JBEDRO CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)N3CCC[C@@H](C[NH3+])[C@@H]3C)=CCS[C@H]12)c1csc(N)n1 ZINC001157842338 1069299061 /nfs/dbraw/zinc/29/90/61/1069299061.db2.gz KIBCXBYXFHNVBK-TWEXPVJSSA-N 1 0 493.615 -0.055 20 30 JBEDRO CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)N3CCC[C@H](C[NH3+])[C@@H]3C)=CCS[C@H]12)c1csc(N)n1 ZINC001157842339 1069299433 /nfs/dbraw/zinc/29/94/33/1069299433.db2.gz KIBCXBYXFHNVBK-WKTWMCHFSA-N 1 0 493.615 -0.055 20 30 JBEDRO CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)N3CCC[C@@H](C[NH3+])[C@H]3C)=CCS[C@H]12)c1csc(N)n1 ZINC001157842340 1069299450 /nfs/dbraw/zinc/29/94/50/1069299450.db2.gz KIBCXBYXFHNVBK-YHUWYVKZSA-N 1 0 493.615 -0.055 20 30 JBEDRO CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)N1CC(=O)NC[C@@]12CC[NH2+]C2)c1nsc(N)n1 ZINC001158091489 1069301529 /nfs/dbraw/zinc/30/15/29/1069301529.db2.gz DEYOZOOVXUJLIA-OGBFJMLUSA-N 1 0 467.552 -0.348 20 30 JBEDRO CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)N1CC(=O)NC[C@]12CC[NH2+]C2)c1nsc(N)n1 ZINC001158091490 1069301477 /nfs/dbraw/zinc/30/14/77/1069301477.db2.gz DEYOZOOVXUJLIA-QVHMZZSFSA-N 1 0 467.552 -0.348 20 30 JBEDRO 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HLDSYFBDPBYBPK-SYNHAJSKSA-N 1 0 484.561 -0.403 20 30 JBEDRO C[NH2+][C@H](C(=O)N(CC(=O)N1CCC[C@H]1C#N)C(C)(C)CNC(=O)c1cnc2cc(C)nn2c1)[C@@H](C)O ZINC001160909004 1069406463 /nfs/dbraw/zinc/40/64/63/1069406463.db2.gz IDDYGQQAFQPZNS-MMOPVJDHSA-N 1 0 498.588 -0.142 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@]3(N)CC[NH2+]C3)cn2n1 ZINC001160909097 1069406456 /nfs/dbraw/zinc/40/64/56/1069406456.db2.gz LUJYXWANXLZPMI-MHECFPHRSA-N 1 0 495.588 -0.420 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@]3(N)CC[NH2+]C3)cn2n1 ZINC001160909098 1069406249 /nfs/dbraw/zinc/40/62/49/1069406249.db2.gz LUJYXWANXLZPMI-UUOWRZLLSA-N 1 0 495.588 -0.420 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H]3C[NH2+]C[C@@H]3O)cn2n1 ZINC001160909109 1069406479 /nfs/dbraw/zinc/40/64/79/1069406479.db2.gz MDYGHETTZAULND-FHWLQOOXSA-N 1 0 496.572 -0.530 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H]3C[NH2+]C[C@H]3O)cn2n1 ZINC001160909110 1069407129 /nfs/dbraw/zinc/40/71/29/1069407129.db2.gz MDYGHETTZAULND-GBESFXJTSA-N 1 0 496.572 -0.530 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H]3C[NH2+]C[C@H]3O)cn2n1 ZINC001160909111 1069407232 /nfs/dbraw/zinc/40/72/32/1069407232.db2.gz MDYGHETTZAULND-IPMKNSEASA-N 1 0 496.572 -0.530 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H]3C[NH2+]C[C@@H]3O)cn2n1 ZINC001160909112 1069407264 /nfs/dbraw/zinc/40/72/64/1069407264.db2.gz MDYGHETTZAULND-OTWHNJEPSA-N 1 0 496.572 -0.530 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H]3C[NH2+]C[C@@H]3N)cn2n1 ZINC001160909129 1069407207 /nfs/dbraw/zinc/40/72/07/1069407207.db2.gz NCIRUANLNIVGAO-FHWLQOOXSA-N 1 0 495.588 -0.564 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H](O)C[NH3+])cn2n1 ZINC001160909154 1069407220 /nfs/dbraw/zinc/40/72/20/1069407220.db2.gz OFMMRPOOCIYVCL-IRXDYDNUSA-N 1 0 470.534 -0.791 20 30 JBEDRO COC[C@H]([NH3+])C(=O)N(CC(=O)N1CCC[C@H]1C#N)C(C)(C)CNC(=O)c1cnc2cc(C)nn2c1 ZINC001160909177 1069407185 /nfs/dbraw/zinc/40/71/85/1069407185.db2.gz PHLFZIYNZYBYJM-ROUUACIJSA-N 1 0 484.561 -0.137 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H]3C[C@H](O)C[NH2+]3)cn2n1 ZINC001160909198 1069407251 /nfs/dbraw/zinc/40/72/51/1069407251.db2.gz QAXGYEJBUYEQOJ-FHWLQOOXSA-N 1 0 496.572 -0.388 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H]3C[C@@H](O)C[NH2+]3)cn2n1 ZINC001160909199 1069407197 /nfs/dbraw/zinc/40/71/97/1069407197.db2.gz QAXGYEJBUYEQOJ-IPMKNSEASA-N 1 0 496.572 -0.388 20 30 JBEDRO CO[C@@H](C[NH3+])C(=O)N(CC(=O)N1CCC[C@H]1C#N)C(C)(C)CNC(=O)c1cnc2cc(C)nn2c1 ZINC001160909288 1069407266 /nfs/dbraw/zinc/40/72/66/1069407266.db2.gz RGHSZBNEYWJYQX-ROUUACIJSA-N 1 0 484.561 -0.137 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)CNCCC[NH3+])cn2n1 ZINC001160909300 1069407041 /nfs/dbraw/zinc/40/70/41/1069407041.db2.gz RKSFFDPJLYXMLH-IBGZPJMESA-N 1 0 497.604 -0.172 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H]([NH3+])C(C)(C)O)cn2n1 ZINC001160909398 1069407239 /nfs/dbraw/zinc/40/72/39/1069407239.db2.gz VECRESJJIZZXDT-FXAWDEMLSA-N 1 0 498.588 -0.013 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)C[C@H](O)C[NH3+])cn2n1 ZINC001160909401 1069407100 /nfs/dbraw/zinc/40/71/00/1069407100.db2.gz VJQQRCVGHCAWOX-ROUUACIJSA-N 1 0 484.561 -0.401 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)C[C@@H](O)C[NH3+])cn2n1 ZINC001160909402 1069407163 /nfs/dbraw/zinc/40/71/63/1069407163.db2.gz VJQQRCVGHCAWOX-ZWKOTPCHSA-N 1 0 484.561 -0.401 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)C[C@H]([NH3+])CO)cn2n1 ZINC001160909403 1069407289 /nfs/dbraw/zinc/40/72/89/1069407289.db2.gz VLEMIGMEQHQIMQ-ROUUACIJSA-N 1 0 484.561 -0.401 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H]3[NH2+]CC[C@H]3O)cn2n1 ZINC001160909411 1069407178 /nfs/dbraw/zinc/40/71/78/1069407178.db2.gz VVQXUEZDRREGBS-UEXGIBASSA-N 1 0 496.572 -0.388 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H]3[NH2+]CC[C@@H]3O)cn2n1 ZINC001160909412 1069407115 /nfs/dbraw/zinc/40/71/15/1069407115.db2.gz VVQXUEZDRREGBS-WFXMLNOXSA-N 1 0 496.572 -0.388 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H](N)C[NH3+])cn2n1 ZINC001160909488 1069407615 /nfs/dbraw/zinc/40/76/15/1069407615.db2.gz XTDYDWAOYAQGIJ-IRXDYDNUSA-N 1 0 469.550 -0.825 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H](N)CC[NH3+])cn2n1 ZINC001160909490 1069407761 /nfs/dbraw/zinc/40/77/61/1069407761.db2.gz XXBOPUUXGBXLFW-ROUUACIJSA-N 1 0 483.577 -0.435 20 30 JBEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H]3C[NH2+]CCN3)cn2n1 ZINC001160909493 1069407857 /nfs/dbraw/zinc/40/78/57/1069407857.db2.gz XXHANTWQARHXCO-OALUTQOASA-N 1 0 495.588 -0.549 20 30 JBEDRO 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Cn1c(=O)cc(N2CCC[C@@H]([NH2+]C[C@@H](O)CN3CCOCC3)C2)n(Cc2ccccc2C#N)c1=O ZINC001251040335 1069673321 /nfs/dbraw/zinc/67/33/21/1069673321.db2.gz RFSBJPDXAADMET-FGZHOGPDSA-N 1 0 482.585 -0.282 20 30 JBEDRO Cn1c(=O)cc(N2CCC[C@@H]([NH2+]C[C@H](O)CN3CCOCC3)C2)n(Cc2ccccc2C#N)c1=O ZINC001251040336 1069673480 /nfs/dbraw/zinc/67/34/80/1069673480.db2.gz RFSBJPDXAADMET-YADHBBJMSA-N 1 0 482.585 -0.282 20 30 JBEDRO C#CCOC[C@@H](O)C[NH2+][C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccc(C)cc1 ZINC001251896164 1069680743 /nfs/dbraw/zinc/68/07/43/1069680743.db2.gz BZBCYVDQWJVFEA-MIGBRYPXSA-N 1 0 473.482 -0.658 20 30 JBEDRO C#CCOC[C@H](O)C[NH2+][C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccc(C)cc1 ZINC001251896165 1069680611 /nfs/dbraw/zinc/68/06/11/1069680611.db2.gz BZBCYVDQWJVFEA-XGAGZNTDSA-N 1 0 473.482 -0.658 20 30 JBEDRO C#CCOC[C@@H](O)C[NH2+]CCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC001251900273 1069680735 /nfs/dbraw/zinc/68/07/35/1069680735.db2.gz MTXKBOBKVYTQSQ-IWFBPKFRSA-N 1 0 486.635 -0.538 20 30 JBEDRO C#CCOC[C@H](O)C[NH2+]CCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC001251900274 1069680691 /nfs/dbraw/zinc/68/06/91/1069680691.db2.gz MTXKBOBKVYTQSQ-JKBKZWBZSA-N 1 0 486.635 -0.538 20 30 JBEDRO C#CCOC[C@@H](O)C[NH2+]CCOCCOCCOCCOCCOCCOCCOC ZINC001251904065 1069680523 /nfs/dbraw/zinc/68/05/23/1069680523.db2.gz UKILQCRWGZPQKD-NRFANRHFSA-N 1 0 451.557 -0.667 20 30 JBEDRO C#CCOC[C@H](O)C[NH2+]CCOCCOCCOCCOCCOCCOCCOC ZINC001251904066 1069681588 /nfs/dbraw/zinc/68/15/88/1069681588.db2.gz UKILQCRWGZPQKD-OAQYLSRUSA-N 1 0 451.557 -0.667 20 30 JBEDRO CCOC(=O)CNC(=O)CNC(=O)C[NH2+]C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC001252342695 1069682509 /nfs/dbraw/zinc/68/25/09/1069682509.db2.gz LRCLSTBDRHMJME-IBGZPJMESA-N 1 0 487.435 -0.348 20 30 JBEDRO CCOC(=O)CNC(=O)CNC(=O)C[NH2+]C[C@@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC001252342715 1069682556 /nfs/dbraw/zinc/68/25/56/1069682556.db2.gz LRCLSTBDRHMJME-LJQANCHMSA-N 1 0 487.435 -0.348 20 30 JBEDRO C[C@@](O)(C[NH2+]CC(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC001252344971 1069682369 /nfs/dbraw/zinc/68/23/69/1069682369.db2.gz JOYRXOPRMFLJOF-MGPUTAFESA-N 1 0 498.462 -0.551 20 30 JBEDRO C[C@](O)(C[NH2+]CC(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC001252344973 1069683110 /nfs/dbraw/zinc/68/31/10/1069683110.db2.gz JOYRXOPRMFLJOF-YWZLYKJASA-N 1 0 498.462 -0.551 20 30 JBEDRO COC(=O)[C@@H](O)C[NH2+][C@@H]1CCCN(c2cc(=O)n(C)c(=O)n2Cc2cc(F)ccc2C#N)C1 ZINC001252442472 1069684081 /nfs/dbraw/zinc/68/40/81/1069684081.db2.gz SMPCUORNEGSSBW-MSOLQXFVSA-N 1 0 459.478 -0.302 20 30 JBEDRO COC(=O)[C@H](O)C[NH2+][C@@H]1CCCN(c2cc(=O)n(C)c(=O)n2Cc2cc(F)ccc2C#N)C1 ZINC001252442474 1069683942 /nfs/dbraw/zinc/68/39/42/1069683942.db2.gz SMPCUORNEGSSBW-QZTJIDSGSA-N 1 0 459.478 -0.302 20 30 JBEDRO C=CCOC[C@@H](O)C[NH2+][C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccc(C)cc1 ZINC001252490922 1069683887 /nfs/dbraw/zinc/68/38/87/1069683887.db2.gz LFEVSCJVPWAKKL-MIGBRYPXSA-N 1 0 475.498 -0.106 20 30 JBEDRO C=CCOC[C@H](O)C[NH2+][C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccc(C)cc1 ZINC001252490923 1069683999 /nfs/dbraw/zinc/68/39/99/1069683999.db2.gz LFEVSCJVPWAKKL-XGAGZNTDSA-N 1 0 475.498 -0.106 20 30 JBEDRO C=CCOC[C@@H](O)C[NH2+]CCOCCOCCOCCOCCOCCOCCOC ZINC001252496540 1069683927 /nfs/dbraw/zinc/68/39/27/1069683927.db2.gz AADGIWAYCKTGSX-NRFANRHFSA-N 1 0 453.573 -0.115 20 30 JBEDRO C=CCOC[C@H](O)C[NH2+]CCOCCOCCOCCOCCOCCOCCOC ZINC001252496550 1069684829 /nfs/dbraw/zinc/68/48/29/1069684829.db2.gz AADGIWAYCKTGSX-OAQYLSRUSA-N 1 0 453.573 -0.115 20 30 JBEDRO C=CCOC[C@H](O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001252499258 1069684844 /nfs/dbraw/zinc/68/48/44/1069684844.db2.gz YDGANBCBSLGKPN-ANULTFPQSA-N 1 0 497.637 -0.568 20 30 JBEDRO C=CCOC[C@H](O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(N)=O)C(C)C ZINC001252499259 1069684714 /nfs/dbraw/zinc/68/47/14/1069684714.db2.gz YDGANBCBSLGKPN-IVAOSVALSA-N 1 0 497.637 -0.568 20 30 JBEDRO C=CCOC[C@@H](O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001252499260 1069684838 /nfs/dbraw/zinc/68/48/38/1069684838.db2.gz YDGANBCBSLGKPN-TUFLPTIASA-N 1 0 497.637 -0.568 20 30 JBEDRO C=CCOC[C@@H](O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(N)=O)C(C)C ZINC001252499261 1069684676 /nfs/dbraw/zinc/68/46/76/1069684676.db2.gz YDGANBCBSLGKPN-XSDIEEQYSA-N 1 0 497.637 -0.568 20 30 JBEDRO C=C[C@@](C)(O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001252585152 1069684810 /nfs/dbraw/zinc/68/48/10/1069684810.db2.gz KSJSCOJSJSGNSK-KEXUJGGDSA-N 1 0 467.611 -0.195 20 30 JBEDRO C=C[C@](C)(O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001252585153 1069684897 /nfs/dbraw/zinc/68/48/97/1069684897.db2.gz KSJSCOJSJSGNSK-KGYLXKDPSA-N 1 0 467.611 -0.195 20 30 JBEDRO C=C[C@@](C)(O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(N)=O)C(C)C ZINC001252585154 1069684905 /nfs/dbraw/zinc/68/49/05/1069684905.db2.gz KSJSCOJSJSGNSK-PABYOWBDSA-N 1 0 467.611 -0.195 20 30 JBEDRO C=C[C@](C)(O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(N)=O)C(C)C ZINC001252585155 1069684753 /nfs/dbraw/zinc/68/47/53/1069684753.db2.gz KSJSCOJSJSGNSK-XWQURZDVSA-N 1 0 467.611 -0.195 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC[C@@H](O)C[NH+](CC)CC)C(=O)OCC ZINC001253215676 1069689389 /nfs/dbraw/zinc/68/93/89/1069689389.db2.gz YUFOKMWCYJZXHA-IKGGRYGDSA-N 1 0 492.639 -0.916 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC[C@H](O)C[NH+](CC)CC)C(=O)OCC ZINC001253215677 1069689595 /nfs/dbraw/zinc/68/95/95/1069689595.db2.gz YUFOKMWCYJZXHA-ULQDDVLXSA-N 1 0 492.639 -0.916 20 30 JBEDRO C=C[C@H](O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001253610793 1069691949 /nfs/dbraw/zinc/69/19/49/1069691949.db2.gz IPJZKDKKUKUIEC-VJANTYMQSA-N 1 0 453.584 -0.585 20 30 JBEDRO C=C[C@@H](O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001253610794 1069692102 /nfs/dbraw/zinc/69/21/02/1069692102.db2.gz IPJZKDKKUKUIEC-XWSJACJDSA-N 1 0 453.584 -0.585 20 30 JBEDRO C=C[C@H](O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(N)=O)C(C)C ZINC001253615392 1069692026 /nfs/dbraw/zinc/69/20/26/1069692026.db2.gz IPJZKDKKUKUIEC-CADBVGFASA-N 1 0 453.584 -0.585 20 30 JBEDRO C=C[C@@H](O)C[NH2+]CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(N)=O)C(C)C ZINC001253615393 1069692199 /nfs/dbraw/zinc/69/21/99/1069692199.db2.gz IPJZKDKKUKUIEC-YDZRNGNQSA-N 1 0 453.584 -0.585 20 30 JBEDRO C#CCC(Cc1cn(CCOCCOCCOCCOCC[NH3+])nn1)(C(=O)OC)C(=O)OC ZINC001254153892 1069704466 /nfs/dbraw/zinc/70/44/66/1069704466.db2.gz WVGTZHLMMGZCPN-UHFFFAOYSA-N 1 0 470.523 -0.799 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@@H]1CCC[N@H+](C)CC1)C(=O)OCC ZINC001254512036 1069708831 /nfs/dbraw/zinc/70/88/31/1069708831.db2.gz IVEQNVQUEQNQTH-IKGGRYGDSA-N 1 0 474.624 -0.134 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@H]1CCC[N@H+](C)CC1)C(=O)OCC ZINC001254512041 1069708851 /nfs/dbraw/zinc/70/88/51/1069708851.db2.gz IVEQNVQUEQNQTH-ULQDDVLXSA-N 1 0 474.624 -0.134 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@H]1CC2CC[NH+](CC2)C1)C(=O)OCC ZINC001254848902 1069710364 /nfs/dbraw/zinc/71/03/64/1069710364.db2.gz YLUPOJRFZZBAJA-BZSNNMDCSA-N 1 0 486.635 -0.134 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@@H]1CC2CC[NH+](CC2)C1)C(=O)OCC ZINC001254848903 1069710315 /nfs/dbraw/zinc/71/03/15/1069710315.db2.gz YLUPOJRFZZBAJA-SQNIBIBYSA-N 1 0 486.635 -0.134 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@H]1CCC[N@H+](C)C1)C(=O)OCC ZINC001255476552 1069715068 /nfs/dbraw/zinc/71/50/68/1069715068.db2.gz FVVWDFBIMIDVJA-JYJNAYRXSA-N 1 0 460.597 -0.524 20 30 JBEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@@H]1CCC[N@H+](C)C1)C(=O)OCC ZINC001255476553 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