smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H](CNC(=O)CN1CCc2ccc(N3CC[NH2+]CC3)cc2C1=O)NS(=O)(=O)c1ccccc1 ZINC000001891848 561680144 /nfs/dbraw/zinc/68/01/44/561680144.db2.gz CSICLXCUTLXRPU-NRFANRHFSA-N 0 0 515.592 -0.358 1 0 KBAFRN CCCCS(=O)(=O)N[C@H](CNC(=O)c1ccc2[nH]c(=O)n(CCC3CC[NH2+]CC3)c(=O)c2c1)C(=O)[O-] ZINC000003838361 561683878 /nfs/dbraw/zinc/68/38/78/561683878.db2.gz RKNDIWJTDAEYTF-LJQANCHMSA-N 0 0 523.612 -0.018 1 0 KBAFRN COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC ZINC000003923268 561686209 /nfs/dbraw/zinc/68/62/09/561686209.db2.gz FVAHUQQSETWKRH-ZULIPRJHSA-N 0 0 560.604 -0.590 1 0 KBAFRN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc1ccc(C(N)=[NH2+])cc1)C(=O)N1CCS(=O)(=O)CC1 ZINC000003929456 561687131 /nfs/dbraw/zinc/68/71/31/561687131.db2.gz FPOQHPVEVPIFME-RXVVDRJESA-N 0 0 553.638 -0.513 1 0 KBAFRN CN(C(=O)c1ccccn1)[C@@H](CO)C(=O)NCCC(=O)Nc1ccc(NC(=O)CCNC(=O)[C@H](CO)N(C)C(=O)c2ccccn2)cc1 ZINC000003931055 561687494 /nfs/dbraw/zinc/68/74/94/561687494.db2.gz DXFWHAKPFFGOAK-UIOOFZCWSA-N 0 0 662.704 -0.368 1 0 KBAFRN CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@]1(Cc1ccccc1)C(F)(F)F ZINC000003938402 561688850 /nfs/dbraw/zinc/68/88/50/561688850.db2.gz IKBMFRHCMUKOBA-KAFAUTGVSA-N 0 0 704.707 -0.447 1 0 in-vivo KBAFRN NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000003938404 561688878 /nfs/dbraw/zinc/68/88/78/561688878.db2.gz QAYABLFYSHKUBR-ULBBTDGDSA-N 0 0 690.680 -0.789 1 0 in-vivo KBAFRN CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCO)cc1 ZINC000003939545 561689052 /nfs/dbraw/zinc/68/90/52/561689052.db2.gz DGVHBNPRVJSTJA-CVMXSPHISA-N 0 0 592.690 -0.371 1 0 KBAFRN COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N/C(=C(/OC(C)=O)C(=O)OC)C(C)C ZINC000003952198 561690610 /nfs/dbraw/zinc/69/06/10/561690610.db2.gz HTZHCXXTTZUZAA-IEYMRNNSSA-N 0 0 554.597 -0.340 1 0 KBAFRN CC1(C)SC[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000003990490 561693373 /nfs/dbraw/zinc/69/33/73/561693373.db2.gz YTIQLGJTYUBFNI-QXUYBEEESA-N 0 0 585.683 -0.315 1 0 KBAFRN [NH3+]C1CCC([C@H](NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)C(=O)[O-])CC1 ZINC000004393275 581096651 /nfs/dbraw/zinc/09/66/51/581096651.db2.gz ZSHPCUISFPOYNM-GYDUTDLZSA-N 0 0 520.608 -0.152 1 0 KBAFRN OCCN(CCO)c1nc(N2CCCCC2)nc2c1nc(N1CCCCC1)nc2N(CCO)CCO ZINC000005543690 561696541 /nfs/dbraw/zinc/69/65/41/561696541.db2.gz YCWBGLOEGNFGDM-UHFFFAOYSA-N 0 0 504.636 -0.018 1 0 KBAFRN COc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000005732810 561697926 /nfs/dbraw/zinc/69/79/26/561697926.db2.gz KEVHEBOJYJFAOX-SORZXXQLSA-N 0 0 583.576 -0.010 1 0 KBAFRN CSc1nc2c(nc(N)n2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C ZINC000005811711 561698582 /nfs/dbraw/zinc/69/85/82/561698582.db2.gz ZVDQVAUVZWLLQF-NVTBQPJSSA-N 0 0 541.539 -0.310 1 0 KBAFRN COc1ccc(CN(O)[C@H]2[C@@H](O)[C@@H](n3cc(I)c(=O)[nH]c3=O)O[C@H]2CO)cc1 ZINC000005845594 561699454 /nfs/dbraw/zinc/69/94/54/561699454.db2.gz VVFLZGHRULDWKL-NHIYQJMISA-N 0 0 505.265 -0.340 1 0 KBAFRN CC(=O)OCCCCn1cc(Cn2ccc(=O)n(Cc3cn(CCCCOC(C)=O)nn3)c2=O)nn1 ZINC000005847414 561699501 /nfs/dbraw/zinc/69/95/01/561699501.db2.gz DAKHMKHTGZDATP-UHFFFAOYSA-N 0 0 502.532 -0.024 1 0 KBAFRN CC(=O)OCCCCn1nncc1Cn1ccc(=O)n(Cc2cnnn2CCCCOC(C)=O)c1=O ZINC000005847420 561699498 /nfs/dbraw/zinc/69/94/98/561699498.db2.gz IEYRVVPANVPJNX-UHFFFAOYSA-N 0 0 502.532 -0.024 1 0 KBAFRN CNC(=O)CNC(=O)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C ZINC000005956893 561700623 /nfs/dbraw/zinc/70/06/23/561700623.db2.gz GKKXKASBJYBNOV-GMQQQROESA-N 0 0 611.741 -0.849 1 0 KBAFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)C[NH2+]CC(=O)[O-])cc3)nc2c(=O)n(CCC)c1=O ZINC000012405713 561710671 /nfs/dbraw/zinc/71/06/71/561710671.db2.gz DLIFOYBZSVXZFZ-UHFFFAOYSA-N 0 0 543.581 -0.341 1 0 KBAFRN CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013747011 561726867 /nfs/dbraw/zinc/72/68/67/561726867.db2.gz YLLIHMFJAQNQTC-OAHLLOKOSA-N 0 0 501.462 -0.544 1 0 KBAFRN CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013747013 561726846 /nfs/dbraw/zinc/72/68/46/561726846.db2.gz YLLIHMFJAQNQTC-HNNXBMFYSA-N 0 0 501.462 -0.544 1 0 KBAFRN CC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)C(F)(F)F ZINC000013775826 561728428 /nfs/dbraw/zinc/72/84/28/561728428.db2.gz JLNGSSXUFYVQRC-VRKREXBASA-N 0 0 509.526 -0.326 1 0 KBAFRN CC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)C(F)(F)F ZINC000013775827 561728377 /nfs/dbraw/zinc/72/83/77/561728377.db2.gz JLNGSSXUFYVQRC-SDADXPQNSA-N 0 0 509.526 -0.326 1 0 KBAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C ZINC000013775828 561728411 /nfs/dbraw/zinc/72/84/11/561728411.db2.gz UWIGBIREQCFGNM-MZGVZZPPSA-N 0 0 509.526 -0.326 1 0 KBAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C ZINC000013775829 561728373 /nfs/dbraw/zinc/72/83/73/561728373.db2.gz UWIGBIREQCFGNM-XTBFLFJDSA-N 0 0 509.526 -0.326 1 0 KBAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C ZINC000013775836 561728540 /nfs/dbraw/zinc/72/85/40/561728540.db2.gz QILUXHQIIPSEJB-CSFVBSKPSA-N 0 0 523.553 -0.113 1 0 KBAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C ZINC000013775837 561728522 /nfs/dbraw/zinc/72/85/22/561728522.db2.gz QILUXHQIIPSEJB-QCPWZWHMSA-N 0 0 523.553 -0.113 1 0 KBAFRN CC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F ZINC000013775846 561728544 /nfs/dbraw/zinc/72/85/44/561728544.db2.gz JGBXQUVWHQMUKA-PCBIJLKTSA-N 0 0 509.526 -0.359 1 0 KBAFRN CC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F ZINC000013775847 561728561 /nfs/dbraw/zinc/72/85/61/561728561.db2.gz JGBXQUVWHQMUKA-DSRCVFDASA-N 0 0 509.526 -0.359 1 0 KBAFRN Nc1nc(-n2cc(C(=O)NCc3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013818951 561732379 /nfs/dbraw/zinc/73/23/79/561732379.db2.gz KPSCXMWTKCJXGG-KHTYJDQRSA-N 0 0 500.903 -0.211 1 0 KBAFRN CCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc2[nH]c(=O)n(CCC3CC[NH2+]CC3)c(=O)c2c1)C(=O)[O-] ZINC000013905914 561735615 /nfs/dbraw/zinc/73/56/15/561735615.db2.gz RKNDIWJTDAEYTF-IBGZPJMESA-N 0 0 523.612 -0.018 1 0 KBAFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1O ZINC000014211414 291633437 /nfs/dbraw/zinc/63/34/37/291633437.db2.gz FOVRGQUEGRCWPD-BWWOSRAGSA-N 0 0 562.524 -0.070 1 0 biogenic,in-vitro KBAFRN CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)OC)C(=O)OC ZINC000014946682 561744087 /nfs/dbraw/zinc/74/40/87/561744087.db2.gz WULANLUZKHNQDM-NVJIOZQYSA-N 0 0 641.719 -0.425 1 0 KBAFRN CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)OC)C(=O)OC ZINC000014946683 561744075 /nfs/dbraw/zinc/74/40/75/561744075.db2.gz WULANLUZKHNQDM-MXBUBSDBSA-N 0 0 641.719 -0.425 1 0 KBAFRN COC(=O)CS(=O)(=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O ZINC000014947190 561744545 /nfs/dbraw/zinc/74/45/45/561744545.db2.gz RQQRIKFVPXAHTG-UHFFFAOYSA-N 0 0 569.570 -0.639 1 0 KBAFRN CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000014951448 561746128 /nfs/dbraw/zinc/74/61/28/561746128.db2.gz RZDXNLXHFKCYHA-WKKMNAASSA-N 0 0 611.586 -0.889 1 0 KBAFRN CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000014951460 561746121 /nfs/dbraw/zinc/74/61/21/561746121.db2.gz VLTLYBSKNONSPK-XNBWIAOKSA-N 0 0 612.570 -0.462 1 0 KBAFRN CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000014951471 561746157 /nfs/dbraw/zinc/74/61/57/561746157.db2.gz RZDXNLXHFKCYHA-KQWJERSKSA-N 0 0 611.586 -0.889 1 0 KBAFRN CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000014951481 561746172 /nfs/dbraw/zinc/74/61/72/561746172.db2.gz VLTLYBSKNONSPK-BMXMUORJSA-N 0 0 612.570 -0.462 1 0 KBAFRN CC(=O)O[C@@H]1CO[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000014951491 561746179 /nfs/dbraw/zinc/74/61/79/561746179.db2.gz JUJFWWLHZVXWIN-WERVVEIQSA-N 0 0 539.523 -0.821 1 0 KBAFRN CC(=O)O[C@@H]1CO[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000014951501 561746130 /nfs/dbraw/zinc/74/61/30/561746130.db2.gz VUXRRCDVCVRCFC-YSTOQKLRSA-N 0 0 540.507 -0.394 1 0 KBAFRN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1 ZINC000014951523 561746177 /nfs/dbraw/zinc/74/61/77/561746177.db2.gz ANFIQSWBRXIYBF-GNJRFXKQSA-N 0 0 611.586 -0.889 1 0 KBAFRN COC(=O)[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000014951544 561746147 /nfs/dbraw/zinc/74/61/47/561746147.db2.gz VPRDEFURXBNFEY-JRSUCEMESA-N 0 0 598.543 -0.852 1 0 KBAFRN CO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000014951552 561746118 /nfs/dbraw/zinc/74/61/18/561746118.db2.gz GOLLENRMZOXERK-VZWAGXQNSA-N 0 0 583.576 -0.978 1 0 KBAFRN CO[C@H]1O[C@H](Cn2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000014951566 561746175 /nfs/dbraw/zinc/74/61/75/561746175.db2.gz GZXSWQRLXLNLQS-VZWAGXQNSA-N 0 0 584.560 -0.551 1 0 KBAFRN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000014952101 560227695 /nfs/dbraw/zinc/22/76/95/560227695.db2.gz URLZCHNOLZSCCA-YTFSRNRJSA-N 0 0 555.632 -0.163 1 0 in-vitro KBAFRN CC(=O)OC[C@H]1O[C@@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000014958094 561748156 /nfs/dbraw/zinc/74/81/56/561748156.db2.gz QGAJDSWCAJPCOD-XNBWIAOKSA-N 0 0 584.560 -0.486 1 0 KBAFRN CC(=O)OC[C@H]1O[C@@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000014958098 561748083 /nfs/dbraw/zinc/74/80/83/561748083.db2.gz QGAJDSWCAJPCOD-BMXMUORJSA-N 0 0 584.560 -0.486 1 0 KBAFRN CC(=O)O[C@@H]1CO[C@@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000014958103 561748036 /nfs/dbraw/zinc/74/80/36/561748036.db2.gz MNNQUOGSPWMWDF-YSTOQKLRSA-N 0 0 512.497 -0.417 1 0 KBAFRN CC(=O)O[C@@H]1CO[C@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000014958108 561748104 /nfs/dbraw/zinc/74/81/04/561748104.db2.gz MNNQUOGSPWMWDF-ZRNYENFQSA-N 0 0 512.497 -0.417 1 0 KBAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O ZINC000014975458 561752088 /nfs/dbraw/zinc/75/20/88/561752088.db2.gz VNZCTJLIVONUDE-HOJIFOFPSA-N 0 0 551.600 -0.490 1 0 in-vivo KBAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O ZINC000014975461 561752090 /nfs/dbraw/zinc/75/20/90/561752090.db2.gz VNZCTJLIVONUDE-KLGXLVMCSA-N 0 0 551.600 -0.490 1 0 in-vivo KBAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCC[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O ZINC000014975464 561752082 /nfs/dbraw/zinc/75/20/82/561752082.db2.gz GDFBPHMKQXUQTN-AFXVXQJMSA-N 0 0 553.616 -0.266 1 0 in-vivo KBAFRN CC(=O)OC[C@@H]1O[C@H](n2c(Br)nc3c2c(=O)n(C)c(=O)n3C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017257128 561754509 /nfs/dbraw/zinc/75/45/09/561754509.db2.gz WMKAROSJJRFIGV-GXCBOPRBSA-N 0 0 517.289 -0.480 1 0 KBAFRN CC(=O)NCCNS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCN(C)CC1 ZINC000022940131 561760841 /nfs/dbraw/zinc/76/08/41/561760841.db2.gz HMNGUOHYNRWIMX-UHFFFAOYSA-N 0 0 515.596 -0.026 1 0 KBAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000024425402 561762369 /nfs/dbraw/zinc/76/23/69/561762369.db2.gz NTXPPIBCRQQDJL-DNNFQJJYSA-N 0 0 687.839 -0.771 1 0 in-vitro KBAFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(C)(=O)=O)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025986807 561764268 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ZINC000026168168 561769507 /nfs/dbraw/zinc/76/95/07/561769507.db2.gz ADTZJIXSNXVBKQ-RJGXRXQPSA-N 0 0 593.641 -0.009 1 0 KBAFRN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@](C)(CO)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000026173033 561770402 /nfs/dbraw/zinc/77/04/02/561770402.db2.gz YQDDALASDIGIHO-KJMNMTOCSA-N 0 0 599.685 -0.412 1 0 KBAFRN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CC(=O)N(CCOCc2ccccc2)C(=O)N1 ZINC000026253149 561774365 /nfs/dbraw/zinc/77/43/65/561774365.db2.gz RZJUHYNIRIHETB-UFYCRDLUSA-N 0 0 525.566 -0.559 1 0 KBAFRN N[C@@H](Cc1ccc(O)cc1)C(=O)N1C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCCC[NH3+] ZINC000026258060 561775141 /nfs/dbraw/zinc/77/51/41/561775141.db2.gz YGOHPYBYDIYEPZ-GPJHCHHRSA-N 0 0 553.616 -0.185 1 0 KBAFRN CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026293609 561781027 /nfs/dbraw/zinc/78/10/27/561781027.db2.gz TZUKELAAGJNEJW-ZMVGRULKSA-N 0 0 587.699 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CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000026473938 561790767 /nfs/dbraw/zinc/79/07/67/561790767.db2.gz FRRBZAWGIXDPEE-GCBQAYLCSA-N 0 0 546.669 -0.488 1 0 KBAFRN CC(=O)O[C@@H]1CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)C[C@H]1OC(C)=O ZINC000026481572 561791752 /nfs/dbraw/zinc/79/17/52/561791752.db2.gz NBFWLMNJBGNZCO-GFBAPZTJSA-N 0 0 525.580 -0.691 1 0 KBAFRN CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C ZINC000026482645 561791999 /nfs/dbraw/zinc/79/19/99/561791999.db2.gz RVRQRHMZEAEFFS-CAIZAGQASA-N 0 0 534.614 -0.775 1 0 KBAFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000026483878 561792151 /nfs/dbraw/zinc/79/21/51/561792151.db2.gz BLHQROMOGSIPTR-VABKMULXSA-N 0 0 587.699 -0.113 1 0 KBAFRN CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)N3CCCC3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000026484019 561792138 /nfs/dbraw/zinc/79/21/38/561792138.db2.gz WEQYYQKEZRNVJX-GGAORHGYSA-N 0 0 529.579 -0.216 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CCNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000026487616 561792721 /nfs/dbraw/zinc/79/27/21/561792721.db2.gz KATMMLXJJAWWCT-HJOGWXRNSA-N 0 0 605.714 -0.359 1 0 KBAFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000026488267 561792788 /nfs/dbraw/zinc/79/27/88/561792788.db2.gz UCCLRXKTZUVENZ-VABKMULXSA-N 0 0 587.699 -0.113 1 0 KBAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026505036 561796376 /nfs/dbraw/zinc/79/63/76/561796376.db2.gz NTXPPIBCRQQDJL-KSEXXWIMSA-N 0 0 687.839 -0.771 1 0 KBAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(N)=O ZINC000026505043 561796432 /nfs/dbraw/zinc/79/64/32/561796432.db2.gz ZBIGPIGBZCWOPB-ALGDXIEQSA-N 0 0 588.706 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CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)[O-] ZINC000026576841 561800764 /nfs/dbraw/zinc/80/07/64/561800764.db2.gz JIFGFHCNSVBRAC-OBWLXNIXSA-N 0 0 739.871 -0.129 1 0 KBAFRN Cn1ccc(C(=O)NCc2cc(CNC(=O)c3ccn(C)c(=O)c3O)cc(CNC(=O)c3ccn(C)c(=O)c3O)c2)c(O)c1=O ZINC000026577300 561801415 /nfs/dbraw/zinc/80/14/15/561801415.db2.gz DSBZBWFRFDWBSZ-UHFFFAOYSA-N 0 0 618.603 -0.311 1 0 KBAFRN [NH3+][C@@H](CS[C@@H]1CC(=O)N(CCOC(=O)CNC(=O)c2cccc(I)c2)C1=O)C(=O)[O-] ZINC000026577975 561802626 /nfs/dbraw/zinc/80/26/26/561802626.db2.gz QFJGNSGEEBFGPF-QWHCGFSZSA-N 0 0 549.343 -0.163 1 0 KBAFRN COC(=O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)Cc1ccc(CCCCn2ccnc2C)cc1)C(=O)[O-] ZINC000026578297 561803151 /nfs/dbraw/zinc/80/31/51/561803151.db2.gz OPRRBQCDTUHNCD-SONWIMMPSA-N 0 0 602.689 -0.410 1 0 KBAFRN CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026644512 561807246 /nfs/dbraw/zinc/80/72/46/561807246.db2.gz OESOVBYJURYEBO-YXAWXADKSA-N 0 0 631.731 -0.269 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026646147 561807443 /nfs/dbraw/zinc/80/74/43/561807443.db2.gz IBOAOSAFARHIGC-VKESLTNKSA-N 0 0 558.677 -0.947 1 0 KBAFRN C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026650677 561808347 /nfs/dbraw/zinc/80/83/47/561808347.db2.gz DCJYUKWGMKQHGE-UDZUZDSLSA-N 0 0 629.715 -0.419 1 0 KBAFRN CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026652874 561808723 /nfs/dbraw/zinc/80/87/23/561808723.db2.gz MNILLJCEYNYNHL-ZXDAYAIVSA-N 0 0 592.694 -0.750 1 0 KBAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O ZINC000026716812 561814305 /nfs/dbraw/zinc/81/43/05/561814305.db2.gz SCVYAZYTUOAVBE-KVZOXYAHSA-N 0 0 603.717 0.000 1 0 KBAFRN CCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000026722601 561815377 /nfs/dbraw/zinc/81/53/77/561815377.db2.gz NHABIOJFBIDEEY-SGUYKZJCSA-N 0 0 646.650 -0.198 1 0 KBAFRN CCCCCCc1ccc(NC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)cc1 ZINC000026729295 561816514 /nfs/dbraw/zinc/81/65/14/561816514.db2.gz NPVMIXRRVPNVKO-ROSODZLYSA-N 0 0 618.640 -0.596 1 0 KBAFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000026738207 561817694 /nfs/dbraw/zinc/81/76/94/561817694.db2.gz GXRJOSHTRYXFFJ-VABKMULXSA-N 0 0 587.699 -0.113 1 0 KBAFRN COc1ccc(C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)[O-])cc1 ZINC000026740675 561818013 /nfs/dbraw/zinc/81/80/13/561818013.db2.gz RHZMMAYOMQPVRA-VABKMULXSA-N 0 0 587.699 -0.153 1 0 KBAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000026741848 561818215 /nfs/dbraw/zinc/81/82/15/561818215.db2.gz JYTGQBACEODSNR-FDFHNCONSA-N 0 0 539.589 -0.703 1 0 KBAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000026742889 561818404 /nfs/dbraw/zinc/81/84/04/561818404.db2.gz CSSSGXXRZPGXRF-QPTUXGOLSA-N 0 0 578.626 -0.221 1 0 KBAFRN C[C@H](NC(=O)[C@@](C)([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000026743287 561818387 /nfs/dbraw/zinc/81/83/87/561818387.db2.gz NJMOEOZKSFNEJS-DYAGGBNNSA-N 0 0 527.578 -0.799 1 0 KBAFRN CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@@H](O)CC(N)=O ZINC000026752146 561819955 /nfs/dbraw/zinc/81/99/55/561819955.db2.gz SCXHBTGREGDHHQ-RYWAYVEBSA-N 0 0 583.690 -0.448 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@@H](O)CC(N)=O ZINC000026752152 561819980 /nfs/dbraw/zinc/81/99/80/561819980.db2.gz SCXHBTGREGDHHQ-KEOOTSPTSA-N 0 0 583.690 -0.448 1 0 KBAFRN CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@H](O)CC(N)=O ZINC000026752157 561819963 /nfs/dbraw/zinc/81/99/63/561819963.db2.gz SCXHBTGREGDHHQ-ABZQKAAASA-N 0 0 583.690 -0.448 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@H](O)CC(N)=O ZINC000026752162 561819930 /nfs/dbraw/zinc/81/99/30/561819930.db2.gz SCXHBTGREGDHHQ-KFEALIJWSA-N 0 0 583.690 -0.448 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNS(=O)(=O)CCNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000026821895 561821383 /nfs/dbraw/zinc/82/13/83/561821383.db2.gz COAVTIPZXQNASC-HJOGWXRNSA-N 0 0 605.714 -0.359 1 0 KBAFRN 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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027299214 561848752 /nfs/dbraw/zinc/84/87/52/561848752.db2.gz ZZMBQSFEUXQYEQ-MYHRABSESA-N 0 0 698.818 -0.271 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)[NH2+]CCCC(=O)[O-])C(C)C)C(N)=O ZINC000027308616 561850172 /nfs/dbraw/zinc/85/01/72/561850172.db2.gz OKXLCQCBXLVKMG-DJNSEWAMSA-N 0 0 719.881 -0.667 1 0 KBAFRN Nc1nc2c(ncn2CCO[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(OCc2cc(Br)cs2)n1 ZINC000027323927 561853077 /nfs/dbraw/zinc/85/30/77/561853077.db2.gz KWSYMPFNPPNMRG-OKDJTYDRSA-N 0 0 532.373 -0.372 1 0 KBAFRN Nc1nc2c(ncn2CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(OCc2cc(Br)cs2)n1 ZINC000027323933 561853068 /nfs/dbraw/zinc/85/30/68/561853068.db2.gz KWSYMPFNPPNMRG-RRSBLJIESA-N 0 0 532.373 -0.372 1 0 KBAFRN Nc1nc2c(ncn2CCO[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(OCc2cc(Br)cs2)n1 ZINC000027323938 561853102 /nfs/dbraw/zinc/85/31/02/561853102.db2.gz KWSYMPFNPPNMRG-MXJLERKLSA-N 0 0 532.373 -0.372 1 0 KBAFRN Nc1nc2c(ncn2CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(OCc2cc(Br)cs2)n1 ZINC000027323944 561853152 /nfs/dbraw/zinc/85/31/52/561853152.db2.gz KWSYMPFNPPNMRG-WAUSDMSNSA-N 0 0 532.373 -0.372 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000027328325 561854221 /nfs/dbraw/zinc/85/42/21/561854221.db2.gz INRODGKBABQCTA-LJWNLINESA-N 0 0 667.808 -0.231 1 0 KBAFRN CCOC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)C(C)C ZINC000027330603 561854767 /nfs/dbraw/zinc/85/47/67/561854767.db2.gz YSTCCBDGZQEDDG-FPXQBCRKSA-N 0 0 576.594 -0.152 1 0 KBAFRN CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCC[C@H]1C(=O)OC(C)(C)C ZINC000027416553 561857200 /nfs/dbraw/zinc/85/72/00/561857200.db2.gz RVPAPDVKPJPBPS-FRZROCRGSA-N 0 0 690.839 -0.731 1 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CC(C)[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027421006 561857627 /nfs/dbraw/zinc/85/76/27/561857627.db2.gz ZLYPCXHFCAMHPB-HZLPDVBGSA-N 0 0 612.684 -0.919 1 0 KBAFRN CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027421396 561857830 /nfs/dbraw/zinc/85/78/30/561857830.db2.gz DQYAOFBLAHRIBQ-VABKMULXSA-N 0 0 555.632 -0.163 1 0 KBAFRN C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027421402 561857814 /nfs/dbraw/zinc/85/78/14/561857814.db2.gz QGYHZSVIXXIAIQ-NSXWQBIQSA-N 0 0 593.641 -0.854 1 0 KBAFRN CC(C)[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000027422343 561857841 /nfs/dbraw/zinc/85/78/41/561857841.db2.gz UJUDTADVJWMVST-RTRGAHGLSA-N 0 0 555.632 -0.164 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000027423456 561857989 /nfs/dbraw/zinc/85/79/89/561857989.db2.gz AWPBLYKSYFKOKD-KMAVCZJNSA-N 0 0 626.711 -0.658 1 0 KBAFRN NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027423489 561858008 /nfs/dbraw/zinc/85/80/08/561858008.db2.gz PLNRSFYAHOIMLZ-AMEOFWRWSA-N 0 0 685.738 -0.241 1 0 KBAFRN CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027424591 561858235 /nfs/dbraw/zinc/85/82/35/561858235.db2.gz HYAPTVSSOGDHHM-FKBYEOEOSA-N 0 0 573.672 -0.456 1 0 KBAFRN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027425174 561858272 /nfs/dbraw/zinc/85/82/72/561858272.db2.gz OECKRQJNQOBKKH-VABKMULXSA-N 0 0 555.632 -0.163 1 0 KBAFRN CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027425631 561858397 /nfs/dbraw/zinc/85/83/97/561858397.db2.gz QTIHXXBLIGZGCJ-HZLPDVBGSA-N 0 0 612.684 -0.919 1 0 KBAFRN NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027425636 561858447 /nfs/dbraw/zinc/85/84/47/561858447.db2.gz QGTDADLYTFCVMW-FWEHEUNISA-N 0 0 646.701 -0.722 1 0 KBAFRN CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O ZINC000027426513 561858495 /nfs/dbraw/zinc/85/84/95/561858495.db2.gz YBBWGRWAYAVCCO-ACRUOGEOSA-N 0 0 503.600 -0.177 1 0 KBAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027427327 561858649 /nfs/dbraw/zinc/85/86/49/561858649.db2.gz MQMQYHUIPUMCNO-FKBYEOEOSA-N 0 0 539.589 -0.703 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027428267 561858925 /nfs/dbraw/zinc/85/89/25/561858925.db2.gz DUKBCZZWJDHERO-VABKMULXSA-N 0 0 555.632 -0.163 1 0 KBAFRN CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000027428544 561858949 /nfs/dbraw/zinc/85/89/49/561858949.db2.gz MVIOUPDDFCCLNV-QZHFEQFPSA-N 0 0 537.639 -0.804 1 0 KBAFRN CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027437881 561860356 /nfs/dbraw/zinc/86/03/56/561860356.db2.gz UWXUOXPYEHEKPY-CYXNTTPDSA-N 0 0 586.653 -0.005 1 0 KBAFRN CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027437887 561860308 /nfs/dbraw/zinc/86/03/08/561860308.db2.gz JVYWODOHCQCMRG-HFLBTKGNSA-N 0 0 657.732 -0.371 1 0 KBAFRN O=C([O-])[C@@H](CNC(=O)CN1CCc2ccc(N3CC[NH2+]CC3)cc2C1=O)NS(=O)(=O)c1ccccc1 ZINC000027523282 561864973 /nfs/dbraw/zinc/86/49/73/561864973.db2.gz CSICLXCUTLXRPU-OAQYLSRUSA-N 0 0 515.592 -0.358 1 0 KBAFRN CC(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H]1CCCN1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C ZINC000027549333 561867610 /nfs/dbraw/zinc/86/76/10/561867610.db2.gz WBKXFCQNCMHOTH-PRALLKGPSA-N 0 0 688.827 -0.024 1 0 KBAFRN [NH3+]CCCC[C@H](NC(=O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)[O-] ZINC000027553541 561868780 /nfs/dbraw/zinc/86/87/80/561868780.db2.gz VBEAQXKQCMPCRS-OYAUUERRSA-N 0 0 504.536 -0.156 1 0 KBAFRN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)NCc1ccccc1 ZINC000027563803 561871569 /nfs/dbraw/zinc/87/15/69/561871569.db2.gz NGGQWVQJSGMWFA-PGJDGTSESA-N 0 0 624.743 -0.084 1 0 KBAFRN [NH3+][C@H](CCNC(=O)[C@H]1Cc2ccccc2CN1C[C@H](O)CN1Cc2ccccc2C[C@H]1C(=O)NCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000027619011 561872330 /nfs/dbraw/zinc/87/23/30/561872330.db2.gz YXWCXKBTNFSBFM-YPODVPBGSA-N 0 0 610.712 -0.963 1 0 KBAFRN CCCO[C@@H](C(=O)N[C@H](C(=O)NC)C(C)C)[C@H](O)[C@@H](O)[C@@H](OCCC)C(=O)N[C@H](C(=O)NC)C(C)C ZINC000027622671 561872859 /nfs/dbraw/zinc/87/28/59/561872859.db2.gz JTXCFPRXXXJTRO-VTYCOLDWSA-N 0 0 518.652 -0.928 1 0 KBAFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](CCn1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O)C(=O)[O-] ZINC000027736278 561881868 /nfs/dbraw/zinc/88/18/68/561881868.db2.gz DXBIPBLPCDPKOH-VJBWXMMDSA-N 0 0 591.621 -0.240 1 0 KBAFRN NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1=O)C(=O)c1nccs1 ZINC000027765483 561884502 /nfs/dbraw/zinc/88/45/02/561884502.db2.gz OJDRDMWQFUNYDM-MRXNPFEDSA-N 0 0 565.634 -0.695 1 0 KBAFRN NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1=O)C(=O)c1nccs1 ZINC000027765490 561884590 /nfs/dbraw/zinc/88/45/90/561884590.db2.gz OJDRDMWQFUNYDM-INIZCTEOSA-N 0 0 565.634 -0.695 1 0 KBAFRN NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CCC(=O)[O-])C1=O)C(=O)c1nccs1 ZINC000027845744 561885646 /nfs/dbraw/zinc/88/56/46/561885646.db2.gz SYSYKLZQEKYYOI-RBUKOAKNSA-N 0 0 607.715 -0.019 1 0 KBAFRN NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CC(=O)[O-])C1=O)C(=O)c1nccs1 ZINC000027853740 561886334 /nfs/dbraw/zinc/88/63/34/561886334.db2.gz OUDNSCJTJRJDGT-ZWKOTPCHSA-N 0 0 593.688 -0.409 1 0 KBAFRN NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](CC(=O)[O-])C1=O)C(=O)c1nccs1 ZINC000027858304 561886751 /nfs/dbraw/zinc/88/67/51/561886751.db2.gz OUDNSCJTJRJDGT-ROUUACIJSA-N 0 0 593.688 -0.409 1 0 KBAFRN COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C1=O ZINC000027859014 561886884 /nfs/dbraw/zinc/88/68/84/561886884.db2.gz YXSHAUMNJBEKLS-ROUUACIJSA-N 0 0 554.626 -0.894 1 0 in-vivo KBAFRN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-])cc1 ZINC000027997486 561894046 /nfs/dbraw/zinc/89/40/46/561894046.db2.gz UDMPDXOEADBDOE-RJGXRXQPSA-N 0 0 710.797 -0.504 1 0 KBAFRN C[S@@](=O)CC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000027998974 561894313 /nfs/dbraw/zinc/89/43/13/561894313.db2.gz BAKAWBMTKDZQCH-WUVIGIIBSA-N 0 0 532.619 -0.556 1 0 KBAFRN C[S@](=O)CC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000027998979 561894266 /nfs/dbraw/zinc/89/42/66/561894266.db2.gz BAKAWBMTKDZQCH-FWVZVIQPSA-N 0 0 532.619 -0.556 1 0 KBAFRN COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCOc1cccc(OCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@@H](C)O)n1)[C@@H](C)O)C(C)C ZINC000028086255 561899164 /nfs/dbraw/zinc/89/91/64/561899164.db2.gz GQASIBPIOQURRI-ZPFLWFBYSA-N 0 0 711.810 -0.242 1 0 KBAFRN COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCOc1cccc(OCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](C)O)n1)[C@@H](C)O)C(C)C ZINC000028086260 561899098 /nfs/dbraw/zinc/89/90/98/561899098.db2.gz GQASIBPIOQURRI-KLXXULICSA-N 0 0 711.810 -0.242 1 0 KBAFRN COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCOc1cccc(OCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](C)O)n1)[C@H](C)O)C(C)C ZINC000028086267 561899121 /nfs/dbraw/zinc/89/91/21/561899121.db2.gz GQASIBPIOQURRI-IYUJETDDSA-N 0 0 711.810 -0.242 1 0 KBAFRN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028099825 561901369 /nfs/dbraw/zinc/90/13/69/561901369.db2.gz YXRQFCVSZIPWGK-VNJQJXRGSA-N 0 0 627.695 -0.618 1 0 KBAFRN CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)NC(=O)CN ZINC000028360498 561916765 /nfs/dbraw/zinc/91/67/65/561916765.db2.gz WDSMKEVKGIUMDF-HPFJPYODSA-N 0 0 688.831 -0.723 1 0 KBAFRN CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)NC(=O)CN ZINC000028360510 561916742 /nfs/dbraw/zinc/91/67/42/561916742.db2.gz WDSMKEVKGIUMDF-XYZFIOBHSA-N 0 0 688.831 -0.723 1 0 KBAFRN CCn1nnc([C@H]2O[C@@H](n3cnc4c3nc(N[C@H](CO)Cc3ccc(OC)cc3)nc4N)[C@H](O)[C@@H]2O)n1 ZINC000028385557 561920930 /nfs/dbraw/zinc/92/09/30/561920930.db2.gz IDGHDXRMAPTNIO-OGPXJPENSA-N 0 0 512.531 -0.569 1 0 KBAFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000028390043 561922091 /nfs/dbraw/zinc/92/20/91/561922091.db2.gz LTXDLCZJDGRLPM-VABKMULXSA-N 0 0 570.647 -0.022 1 0 KBAFRN NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NCCN3CC[NH2+]CC3)cc2)s1 ZINC000028394087 561922810 /nfs/dbraw/zinc/92/28/10/561922810.db2.gz HWADPEMDUDRDOV-UHFFFAOYSA-N 0 0 506.661 -0.822 1 0 KBAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028457010 561924120 /nfs/dbraw/zinc/92/41/20/561924120.db2.gz PQWLQPITPRNMST-KNTRFNDTSA-N 0 0 533.626 -0.122 1 0 KBAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028457460 561924146 /nfs/dbraw/zinc/92/41/46/561924146.db2.gz HXSJKEOHHQIWJA-RTRGAHGLSA-N 0 0 555.632 -0.164 1 0 KBAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028458143 561924427 /nfs/dbraw/zinc/92/44/27/561924427.db2.gz RDBIYNRIENNMJJ-VVKHCXNMSA-N 0 0 611.696 -0.319 1 0 KBAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028458147 561924432 /nfs/dbraw/zinc/92/44/32/561924432.db2.gz RDBIYNRIENNMJJ-BAWNTXPRSA-N 0 0 611.696 -0.319 1 0 KBAFRN C[C@H]([NH3+])C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000028458959 561924658 /nfs/dbraw/zinc/92/46/58/561924658.db2.gz GFOAMGZNDQKBRK-ZMVGRULKSA-N 0 0 553.616 -0.314 1 0 KBAFRN CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CS[C@H]2C[C@@](Cc3ccc(O)cc3)(NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N12 ZINC000028464943 561926175 /nfs/dbraw/zinc/92/61/75/561926175.db2.gz 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CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@H](C(=O)N[C@@H](CC)C(=O)[O-])[C@@H](C)O ZINC000029399830 562019507 /nfs/dbraw/zinc/01/95/07/562019507.db2.gz CTZFDGPZHFRSEU-KIXSFSHJSA-N 0 0 581.667 -0.299 1 0 KBAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029400200 562019641 /nfs/dbraw/zinc/01/96/41/562019641.db2.gz AMWQJMYFEUIIBF-LJZWMIMPSA-N 0 0 567.640 -0.687 1 0 KBAFRN CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029400431 562019549 /nfs/dbraw/zinc/01/95/49/562019549.db2.gz XWJUHFPSCYNIQE-YRFFXBIPSA-N 0 0 537.614 -0.048 1 0 KBAFRN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000029402523 562019979 /nfs/dbraw/zinc/01/99/79/562019979.db2.gz AZBYBIVLEPNUQU-YXAWXADKSA-N 0 0 612.684 -0.920 1 0 KBAFRN 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