smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000024698248 1067725760 /nfs/dbraw/zinc/72/57/60/1067725760.db2.gz YCVCZFWXEKXEQE-UHFFFAOYSA-N 1 2 471.605 -0.599 20 30 JBEDLO C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000024698618 1067725736 /nfs/dbraw/zinc/72/57/36/1067725736.db2.gz VRDDEAZMNBDJMH-UHFFFAOYSA-N 1 2 471.605 -0.599 20 30 JBEDLO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030694512 1068077311 /nfs/dbraw/zinc/07/73/11/1068077311.db2.gz GMQZCVCZXAMPBW-UHFFFAOYSA-N 1 2 474.591 -0.213 20 30 JBEDLO Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030695864 1068077270 /nfs/dbraw/zinc/07/72/70/1068077270.db2.gz QIKMLGKTPSWKMY-UHFFFAOYSA-N 1 2 451.597 -0.017 20 30 JBEDLO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccccc2C[NH+]2CCOCC2)c1=O ZINC000031445896 1068079293 /nfs/dbraw/zinc/07/92/93/1068079293.db2.gz HOFUSFGTYPGANQ-UHFFFAOYSA-N 1 2 455.515 -0.308 20 30 JBEDLO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000106029458 1068538165 /nfs/dbraw/zinc/53/81/65/1068538165.db2.gz WKWRBZQLAIDRBX-UHFFFAOYSA-N 1 2 450.565 -0.568 20 30 JBEDLO COc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000495283222 1068096864 /nfs/dbraw/zinc/09/68/64/1068096864.db2.gz IRAOUGWTCZOOAH-UHFFFAOYSA-N 1 2 450.521 -0.858 20 30 JBEDLO C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000503263586 1067770898 /nfs/dbraw/zinc/77/08/98/1067770898.db2.gz HIOWTAXBHSUWDR-UHFFFAOYSA-N 1 2 478.575 -0.823 20 30 JBEDLO CC(C)Oc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000506517973 1067878521 /nfs/dbraw/zinc/87/85/21/1067878521.db2.gz WOTBEPSUFWSWSB-UHFFFAOYSA-N 1 2 478.575 -0.080 20 30 JBEDLO C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000514360465 1067792894 /nfs/dbraw/zinc/79/28/94/1067792894.db2.gz LXYPYMWNXGFVEH-UHFFFAOYSA-N 1 2 471.605 -0.599 20 30 JBEDLO N#Cc1ccc(C[NH+]2CCN(CC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)CC2)cc1 ZINC000514456098 1067797756 /nfs/dbraw/zinc/79/77/56/1067797756.db2.gz QYLNIOYUQLIBGW-UHFFFAOYSA-N 1 2 454.575 -0.321 20 30 JBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000514483429 1067808287 /nfs/dbraw/zinc/80/82/87/1067808287.db2.gz ONPRXYRQFQVMKQ-IBGZPJMESA-N 1 2 475.571 -0.428 20 30 JBEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000514483430 1067808341 /nfs/dbraw/zinc/80/83/41/1067808341.db2.gz ONPRXYRQFQVMKQ-LJQANCHMSA-N 1 2 475.571 -0.428 20 30 JBEDLO CCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000517831357 1067865274 /nfs/dbraw/zinc/86/52/74/1067865274.db2.gz BETVTUSFRFNWQH-UHFFFAOYSA-N 1 2 464.548 -0.468 20 30 JBEDLO C=CCOc1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000518563918 1067878432 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/nfs/dbraw/zinc/05/53/51/1068055351.db2.gz GSLFHVUZKHXMJZ-KRWDZBQOSA-N 1 2 469.589 -0.595 20 30 JBEDLO CS(=O)(=O)N[C@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000603876633 1068055335 /nfs/dbraw/zinc/05/53/35/1068055335.db2.gz GSLFHVUZKHXMJZ-KRWDZBQOSA-N 1 2 469.589 -0.595 20 30 JBEDLO CS(=O)(=O)N[C@@H]1CCC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000603876634 1068055386 /nfs/dbraw/zinc/05/53/86/1068055386.db2.gz GSLFHVUZKHXMJZ-QGZVFWFLSA-N 1 2 469.589 -0.595 20 30 JBEDLO CS(=O)(=O)N[C@@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000603876634 1068055370 /nfs/dbraw/zinc/05/53/70/1068055370.db2.gz GSLFHVUZKHXMJZ-QGZVFWFLSA-N 1 2 469.589 -0.595 20 30 JBEDLO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)cc1 ZINC000604429493 1068061863 /nfs/dbraw/zinc/06/18/63/1068061863.db2.gz SYUQCYZHOMXZJC-IBGZPJMESA-N 1 2 475.571 -0.428 20 30 JBEDLO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)cc1 ZINC000604429496 1068061675 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/nfs/dbraw/zinc/47/02/83/1068470283.db2.gz SDAWLPRROCFZMT-UHFFFAOYSA-N 1 2 472.521 -0.312 20 30 JBEDLO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000748241414 1069109295 /nfs/dbraw/zinc/10/92/95/1069109295.db2.gz DMEMCRCVYCPKTC-UHFFFAOYSA-N 1 2 456.528 -0.025 20 30 JBEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)COC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000831243301 1069204841 /nfs/dbraw/zinc/20/48/41/1069204841.db2.gz GLCXORRZSGBUNI-UHFFFAOYSA-N 1 2 498.525 -0.706 20 30 JBEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)CC1 ZINC000853663773 1068975882 /nfs/dbraw/zinc/97/58/82/1068975882.db2.gz BOENRTDRINTHIZ-UHFFFAOYSA-N 1 2 498.525 -0.595 20 30 JBEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000853705310 1068976315 /nfs/dbraw/zinc/97/63/15/1068976315.db2.gz JPWSHZDGAKQUEY-UHFFFAOYSA-N 1 2 498.525 -0.595 20 30 JBEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000853720614 1068976220 /nfs/dbraw/zinc/97/62/20/1068976220.db2.gz DUMHFKVFNFAVQK-UHFFFAOYSA-N 1 2 498.525 -0.595 20 30 JBEDLO C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c1 ZINC000857836369 1068992268 /nfs/dbraw/zinc/99/22/68/1068992268.db2.gz VRFWPHWHJZRXIW-UHFFFAOYSA-N 1 2 497.537 -0.220 20 30 JBEDLO C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1 ZINC000858005151 1068993724 /nfs/dbraw/zinc/99/37/24/1068993724.db2.gz BRLUSAHPWVTFJB-UHFFFAOYSA-N 1 2 497.537 -0.220 20 30 JBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001136632711 1068561463 /nfs/dbraw/zinc/56/14/63/1068561463.db2.gz IIHGGUMFLRXUAA-UHFFFAOYSA-N 1 2 451.505 -0.501 20 30 JBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001136632711 1068561450 /nfs/dbraw/zinc/56/14/50/1068561450.db2.gz IIHGGUMFLRXUAA-UHFFFAOYSA-N 1 2 451.505 -0.501 20 30 JBEDLO CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1nn[nH]n1 ZINC001157403613 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/nfs/dbraw/zinc/79/36/40/1069793640.db2.gz LZDYRVPVBCTMHU-GOSISDBHSA-N 1 2 462.580 -0.544 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnn(C)c2C)CC1 ZINC001286480351 1069793368 /nfs/dbraw/zinc/79/33/68/1069793368.db2.gz LZDYRVPVBCTMHU-SFHVURJKSA-N 1 2 462.580 -0.544 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCc2ccco2)CC1 ZINC001286480553 1069793191 /nfs/dbraw/zinc/79/31/91/1069793191.db2.gz NRLBSEXUWKXUSG-GOSISDBHSA-N 1 2 491.574 -0.724 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCc2ccco2)CC1 ZINC001286480577 1069793593 /nfs/dbraw/zinc/79/35/93/1069793593.db2.gz NRLBSEXUWKXUSG-SFHVURJKSA-N 1 2 491.574 -0.724 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(C)n(C)c2=O)CC1 ZINC001286480638 1069793464 /nfs/dbraw/zinc/79/34/64/1069793464.db2.gz OJTHMTSEQFSWGM-IBGZPJMESA-N 1 2 489.602 -0.578 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(C)n(C)c2=O)CC1 ZINC001286480639 1069793297 /nfs/dbraw/zinc/79/32/97/1069793297.db2.gz OJTHMTSEQFSWGM-LJQANCHMSA-N 1 2 489.602 -0.578 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCOc2ncccc2F)CC1 ZINC001286480642 1069793554 /nfs/dbraw/zinc/79/35/54/1069793554.db2.gz OMGZIGOTYOSQID-GOSISDBHSA-N 1 2 493.565 -0.021 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOc2ncccc2F)CC1 ZINC001286480643 1069793149 /nfs/dbraw/zinc/79/31/49/1069793149.db2.gz OMGZIGOTYOSQID-SFHVURJKSA-N 1 2 493.565 -0.021 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)CCOC)CC1 ZINC001286481388 1069794121 /nfs/dbraw/zinc/79/41/21/1069794121.db2.gz VBYQPXLGNKVUOG-FXAWDEMLSA-N 1 2 470.596 -0.846 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)CCOC)CC1 ZINC001286481389 1069794421 /nfs/dbraw/zinc/79/44/21/1069794421.db2.gz VBYQPXLGNKVUOG-PXNSSMCTSA-N 1 2 470.596 -0.846 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)CCOC)CC1 ZINC001286481390 1069794353 /nfs/dbraw/zinc/79/43/53/1069794353.db2.gz VBYQPXLGNKVUOG-XLIONFOSSA-N 1 2 470.596 -0.846 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)CCOC)CC1 ZINC001286481391 1069794150 /nfs/dbraw/zinc/79/41/50/1069794150.db2.gz VBYQPXLGNKVUOG-YLJYHZDGSA-N 1 2 470.596 -0.846 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOCCOC)CC1 ZINC001286481944 1069794253 /nfs/dbraw/zinc/79/42/53/1069794253.db2.gz YVNIOSBFFIICHH-KRWDZBQOSA-N 1 2 456.569 -0.971 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCOCCOC)CC1 ZINC001286481948 1069794447 /nfs/dbraw/zinc/79/44/47/1069794447.db2.gz YVNIOSBFFIICHH-QGZVFWFLSA-N 1 2 456.569 -0.971 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(CN3CCCC3=O)n2CCNS(=O)(=O)Cc2ccon2)CC1 ZINC001286483591 1069794397 /nfs/dbraw/zinc/79/43/97/1069794397.db2.gz QLALAKREHJALFE-UHFFFAOYSA-N 1 2 476.563 -0.737 20 30 JBEDLO C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2([NH+]3CCOCC3)CC2)CC1 ZINC001286486103 1069794304 /nfs/dbraw/zinc/79/43/04/1069794304.db2.gz IHALVLXONWBWHS-KRWDZBQOSA-N 1 2 493.634 -0.281 20 30 JBEDLO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2([NH+]3CCOCC3)CC2)CC1 ZINC001286486104 1069794434 /nfs/dbraw/zinc/79/44/34/1069794434.db2.gz IHALVLXONWBWHS-QGZVFWFLSA-N 1 2 493.634 -0.281 20 30 JBEDLO C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001286523506 1069797569 /nfs/dbraw/zinc/79/75/69/1069797569.db2.gz XSGRGINDJVTTAX-DENIHFKCSA-N 1 2 493.634 -0.233 20 30 JBEDLO C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001286523507 1069797651 /nfs/dbraw/zinc/79/76/51/1069797651.db2.gz XSGRGINDJVTTAX-SIKLNZKXSA-N 1 2 493.634 -0.233 20 30 JBEDLO CC(=O)N1CC[NH+](CCn2c(COc3ccc(C#N)cc3)nnc2N2CCNC(=O)C2)CC1 ZINC001286890235 1069815138 /nfs/dbraw/zinc/81/51/38/1069815138.db2.gz PFWDKKJFGLIJHM-UHFFFAOYSA-N 1 2 452.519 -0.171 20 30 JBEDLO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001288863907 1069900239 /nfs/dbraw/zinc/90/02/39/1069900239.db2.gz UNVGMWYRYOOAOD-BQFCYCMXSA-N 1 2 466.612 -0.214 20 30 JBEDLO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001288863907 1069900236 /nfs/dbraw/zinc/90/02/36/1069900236.db2.gz UNVGMWYRYOOAOD-BQFCYCMXSA-N 1 2 466.612 -0.214 20 30 JBEDLO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC[N@H+]1CCOC[C@H]1C ZINC001288863908 1069900177 /nfs/dbraw/zinc/90/01/77/1069900177.db2.gz UNVGMWYRYOOAOD-RYRKJORJSA-N 1 2 466.612 -0.214 20 30 JBEDLO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001288863908 1069900171 /nfs/dbraw/zinc/90/01/71/1069900171.db2.gz UNVGMWYRYOOAOD-RYRKJORJSA-N 1 2 466.612 -0.214 20 30 JBEDLO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC[N@H+]1CCOC[C@H]1C ZINC001288864200 1069900275 /nfs/dbraw/zinc/90/02/75/1069900275.db2.gz UNVGMWYRYOOAOD-SOLBZPMBSA-N 1 2 466.612 -0.214 20 30 JBEDLO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001288864200 1069900272 /nfs/dbraw/zinc/90/02/72/1069900272.db2.gz UNVGMWYRYOOAOD-SOLBZPMBSA-N 1 2 466.612 -0.214 20 30 JBEDLO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001288864201 1069900218 /nfs/dbraw/zinc/90/02/18/1069900218.db2.gz UNVGMWYRYOOAOD-XYJFISCASA-N 1 2 466.612 -0.214 20 30 JBEDLO C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001288864201 1069900215 /nfs/dbraw/zinc/90/02/15/1069900215.db2.gz UNVGMWYRYOOAOD-XYJFISCASA-N 1 2 466.612 -0.214 20 30 JBEDLO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001300466116 1070648299 /nfs/dbraw/zinc/64/82/99/1070648299.db2.gz UOLNTYHAIHAEFO-GOSISDBHSA-N 1 2 475.575 -0.040 20 30 JBEDLO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001300466123 1070648356 /nfs/dbraw/zinc/64/83/56/1070648356.db2.gz UOLNTYHAIHAEFO-SFHVURJKSA-N 1 2 475.575 -0.040 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001300537749 1070655583 /nfs/dbraw/zinc/65/55/83/1070655583.db2.gz JTCWCTTZQKIJJT-MSOLQXFVSA-N 1 2 450.565 -0.596 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCOC[C@H]1C ZINC001300537749 1070655581 /nfs/dbraw/zinc/65/55/81/1070655581.db2.gz JTCWCTTZQKIJJT-MSOLQXFVSA-N 1 2 450.565 -0.596 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001300537760 1070655370 /nfs/dbraw/zinc/65/53/70/1070655370.db2.gz JTCWCTTZQKIJJT-QZTJIDSGSA-N 1 2 450.565 -0.596 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCOC[C@H]1C ZINC001300537760 1070655364 /nfs/dbraw/zinc/65/53/64/1070655364.db2.gz JTCWCTTZQKIJJT-QZTJIDSGSA-N 1 2 450.565 -0.596 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001300537761 1070655526 /nfs/dbraw/zinc/65/55/26/1070655526.db2.gz JTCWCTTZQKIJJT-ROUUACIJSA-N 1 2 450.565 -0.596 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001300537761 1070655523 /nfs/dbraw/zinc/65/55/23/1070655523.db2.gz JTCWCTTZQKIJJT-ROUUACIJSA-N 1 2 450.565 -0.596 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001300537763 1070655442 /nfs/dbraw/zinc/65/54/42/1070655442.db2.gz JTCWCTTZQKIJJT-ZWKOTPCHSA-N 1 2 450.565 -0.596 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001300537763 1070655438 /nfs/dbraw/zinc/65/54/38/1070655438.db2.gz JTCWCTTZQKIJJT-ZWKOTPCHSA-N 1 2 450.565 -0.596 20 30 JBEDLO C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001300630371 1070657726 /nfs/dbraw/zinc/65/77/26/1070657726.db2.gz BWWGOJBTUFTQDX-GOSISDBHSA-N 1 2 467.596 -0.765 20 30 JBEDLO C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001300630372 1070657788 /nfs/dbraw/zinc/65/77/88/1070657788.db2.gz BWWGOJBTUFTQDX-SFHVURJKSA-N 1 2 467.596 -0.765 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 ZINC001300682137 1070658854 /nfs/dbraw/zinc/65/88/54/1070658854.db2.gz HVIZQEPLEIAYSR-HNNXBMFYSA-N 1 2 451.491 -0.331 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc43)n2CCNS(C)(=O)=O)CC1 ZINC001300697544 1070658613 /nfs/dbraw/zinc/65/86/13/1070658613.db2.gz DYGFFDHGLGMRLR-UHFFFAOYSA-N 1 2 470.559 -0.504 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOC2=O)CC1 ZINC001300699383 1070659359 /nfs/dbraw/zinc/65/93/59/1070659359.db2.gz CBGWEOIHVWWJOV-KRWDZBQOSA-N 1 2 481.579 -0.792 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOC2=O)CC1 ZINC001300699384 1070659442 /nfs/dbraw/zinc/65/94/42/1070659442.db2.gz CBGWEOIHVWWJOV-QGZVFWFLSA-N 1 2 481.579 -0.792 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCCC2)CC1 ZINC001300699444 1070659451 /nfs/dbraw/zinc/65/94/51/1070659451.db2.gz CVXZWFFDNAHVHO-KRWDZBQOSA-N 1 2 452.581 -0.329 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCCC2)CC1 ZINC001300699447 1070659379 /nfs/dbraw/zinc/65/93/79/1070659379.db2.gz CVXZWFFDNAHVHO-QGZVFWFLSA-N 1 2 452.581 -0.329 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(C3CCN(c4ncccn4)CC3)n2CCS(=O)(=O)NC)CC1 ZINC001300699675 1070659483 /nfs/dbraw/zinc/65/94/83/1070659483.db2.gz GEDIIXLQXOTHOX-UHFFFAOYSA-N 1 2 473.607 -0.244 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)N2CCCCC2)CC1 ZINC001300699691 1070659496 /nfs/dbraw/zinc/65/94/96/1070659496.db2.gz GHDVOEBYAZRKGO-IBGZPJMESA-N 1 2 493.634 -0.231 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)N2CCCCC2)CC1 ZINC001300699694 1070659533 /nfs/dbraw/zinc/65/95/33/1070659533.db2.gz GHDVOEBYAZRKGO-LJQANCHMSA-N 1 2 493.634 -0.231 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(OC)CCOC2)CC1 ZINC001300700150 1070659423 /nfs/dbraw/zinc/65/94/23/1070659423.db2.gz MMBKTLPLWKVLHG-FXAWDEMLSA-N 1 2 468.580 -0.828 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(OC)CCOC2)CC1 ZINC001300700157 1070659412 /nfs/dbraw/zinc/65/94/12/1070659412.db2.gz MMBKTLPLWKVLHG-PXNSSMCTSA-N 1 2 468.580 -0.828 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(OC)CCOC2)CC1 ZINC001300700158 1070659548 /nfs/dbraw/zinc/65/95/48/1070659548.db2.gz MMBKTLPLWKVLHG-XLIONFOSSA-N 1 2 468.580 -0.828 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(OC)CCOC2)CC1 ZINC001300700159 1070659474 /nfs/dbraw/zinc/65/94/74/1070659474.db2.gz MMBKTLPLWKVLHG-YLJYHZDGSA-N 1 2 468.580 -0.828 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2c(C)nn(C)c2C)CC1 ZINC001300700606 1070659510 /nfs/dbraw/zinc/65/95/10/1070659510.db2.gz SUKPNHOFVGYFRP-IBGZPJMESA-N 1 2 476.607 -0.235 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2c(C)nn(C)c2C)CC1 ZINC001300700607 1070659432 /nfs/dbraw/zinc/65/94/32/1070659432.db2.gz SUKPNHOFVGYFRP-LJQANCHMSA-N 1 2 476.607 -0.235 20 30 JBEDLO 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C#CC[NH+]1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 ZINC001507715544 1068535936 /nfs/dbraw/zinc/53/59/36/1068535936.db2.gz CSAZLMWMOXZLHC-UHFFFAOYSA-N 1 2 478.557 -0.467 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 ZINC001507716187 1068536020 /nfs/dbraw/zinc/53/60/20/1068536020.db2.gz NRZCMZCPXYTJQK-UHFFFAOYSA-N 1 2 466.546 -0.565 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)N2CCSCC2)CC1 ZINC001507716768 1068535975 /nfs/dbraw/zinc/53/59/75/1068535975.db2.gz UNIZJBQFCCXWKR-UHFFFAOYSA-N 1 2 481.648 -0.352 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(C(=O)NC(C)C)n2CCNS(=O)(=O)Cc2ccon2)CC1 ZINC001507716908 1068535771 /nfs/dbraw/zinc/53/57/71/1068535771.db2.gz WBJYJRZBOSAZGZ-UHFFFAOYSA-N 1 2 464.552 -0.721 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(NC(=O)OC(C)(C)C)COC2)CC1 ZINC001507721397 1068535835 /nfs/dbraw/zinc/53/58/35/1068535835.db2.gz JPFRIKIAVNNEKH-INIZCTEOSA-N 1 2 497.622 -0.063 20 30 JBEDLO 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C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCC(=O)NC2CC2)CC1 ZINC001507728970 1068536483 /nfs/dbraw/zinc/53/64/83/1068536483.db2.gz CJRJWFTYDRUXMI-GOSISDBHSA-N 1 2 479.607 -0.575 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCC(=O)NC2CC2)CC1 ZINC001507728971 1068536797 /nfs/dbraw/zinc/53/67/97/1068536797.db2.gz CJRJWFTYDRUXMI-SFHVURJKSA-N 1 2 479.607 -0.575 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2CCNS(C)(=O)=O)CC1 ZINC001507729532 1068536769 /nfs/dbraw/zinc/53/67/69/1068536769.db2.gz IALUQBKYBWRXRC-KRWDZBQOSA-N 1 2 497.622 -0.109 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2CCNS(C)(=O)=O)CC1 ZINC001507729533 1068536446 /nfs/dbraw/zinc/53/64/46/1068536446.db2.gz IALUQBKYBWRXRC-QGZVFWFLSA-N 1 2 497.622 -0.109 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)C2CC2)CC1 ZINC001507729580 1068536721 /nfs/dbraw/zinc/53/67/21/1068536721.db2.gz INGGPBQTOMHURL-FXAWDEMLSA-N 1 2 452.581 -0.473 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)C2CC2)CC1 ZINC001507729583 1068537381 /nfs/dbraw/zinc/53/73/81/1068537381.db2.gz INGGPBQTOMHURL-PXNSSMCTSA-N 1 2 452.581 -0.473 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)C2CC2)CC1 ZINC001507729585 1068537229 /nfs/dbraw/zinc/53/72/29/1068537229.db2.gz INGGPBQTOMHURL-XLIONFOSSA-N 1 2 452.581 -0.473 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)C2CC2)CC1 ZINC001507729588 1068537300 /nfs/dbraw/zinc/53/73/00/1068537300.db2.gz INGGPBQTOMHURL-YLJYHZDGSA-N 1 2 452.581 -0.473 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(C)CCCO2)CC1 ZINC001507729876 1068537346 /nfs/dbraw/zinc/53/73/46/1068537346.db2.gz KGTBWZOOSOSOCB-FXAWDEMLSA-N 1 2 452.581 -0.065 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(C)CCCO2)CC1 ZINC001507729877 1068537188 /nfs/dbraw/zinc/53/71/88/1068537188.db2.gz KGTBWZOOSOSOCB-PXNSSMCTSA-N 1 2 452.581 -0.065 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(C)CCCO2)CC1 ZINC001507729878 1068537491 /nfs/dbraw/zinc/53/74/91/1068537491.db2.gz KGTBWZOOSOSOCB-XLIONFOSSA-N 1 2 452.581 -0.065 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(C)CCCO2)CC1 ZINC001507729879 1068537209 /nfs/dbraw/zinc/53/72/09/1068537209.db2.gz KGTBWZOOSOSOCB-YLJYHZDGSA-N 1 2 452.581 -0.065 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)C(=O)NCC)CC1 ZINC001507730508 1068537434 /nfs/dbraw/zinc/53/74/34/1068537434.db2.gz RLNCUVAUSYPPPZ-KRWDZBQOSA-N 1 2 481.623 -0.472 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)C(=O)NCC)CC1 ZINC001507730509 1068537320 /nfs/dbraw/zinc/53/73/20/1068537320.db2.gz RLNCUVAUSYPPPZ-QGZVFWFLSA-N 1 2 481.623 -0.472 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2NC(=O)CC2(C)C)CC1 ZINC001507730835 1068537370 /nfs/dbraw/zinc/53/73/70/1068537370.db2.gz WEWAECSEJMBIOO-DLBZAZTESA-N 1 2 479.607 -0.719 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2NC(=O)CC2(C)C)CC1 ZINC001507730836 1068537460 /nfs/dbraw/zinc/53/74/60/1068537460.db2.gz WEWAECSEJMBIOO-IAGOWNOFSA-N 1 2 479.607 -0.719 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2NC(=O)CC2(C)C)CC1 ZINC001507730837 1068537255 /nfs/dbraw/zinc/53/72/55/1068537255.db2.gz WEWAECSEJMBIOO-IRXDYDNUSA-N 1 2 479.607 -0.719 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2NC(=O)CC2(C)C)CC1 ZINC001507730838 1068537358 /nfs/dbraw/zinc/53/73/58/1068537358.db2.gz WEWAECSEJMBIOO-SJORKVTESA-N 1 2 479.607 -0.719 20 30 JBEDLO C=CCN(CC=C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001508021942 1068541366 /nfs/dbraw/zinc/54/13/66/1068541366.db2.gz VFYDWKYHMVORBJ-IBGZPJMESA-N 1 2 481.623 -0.047 20 30 JBEDLO C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001508021944 1068541262 /nfs/dbraw/zinc/54/12/62/1068541262.db2.gz VFYDWKYHMVORBJ-LJQANCHMSA-N 1 2 481.623 -0.047 20 30 JBEDLO C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC001508090383 1068542401 /nfs/dbraw/zinc/54/24/01/1068542401.db2.gz HZDQSRRSICFIIX-DLBZAZTESA-N 1 2 452.581 -0.359 20 30 JBEDLO C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC001508090386 1068542362 /nfs/dbraw/zinc/54/23/62/1068542362.db2.gz HZDQSRRSICFIIX-IAGOWNOFSA-N 1 2 452.581 -0.359 20 30 JBEDLO C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC001508090390 1068542390 /nfs/dbraw/zinc/54/23/90/1068542390.db2.gz HZDQSRRSICFIIX-IRXDYDNUSA-N 1 2 452.581 -0.359 20 30 JBEDLO C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC001508090394 1068542493 /nfs/dbraw/zinc/54/24/93/1068542493.db2.gz HZDQSRRSICFIIX-SJORKVTESA-N 1 2 452.581 -0.359 20 30 JBEDLO C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001508095775 1068543533 /nfs/dbraw/zinc/54/35/33/1068543533.db2.gz UFCGQDZAIPJIQO-GOSISDBHSA-N 1 2 472.594 -0.164 20 30 JBEDLO C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001508095776 1068543457 /nfs/dbraw/zinc/54/34/57/1068543457.db2.gz UFCGQDZAIPJIQO-SFHVURJKSA-N 1 2 472.594 -0.164 20 30 JBEDLO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1([NH+]2CCOCC2)CC(OCC)C1 ZINC001539178339 1068901922 /nfs/dbraw/zinc/90/19/22/1068901922.db2.gz GYLNBWPZOHFERA-GSVIPDFHSA-N 1 2 496.634 -0.050 20 30 JBEDLO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([NH+]2CCOCC2)CC(OCC)C1 ZINC001539178340 1068901954 /nfs/dbraw/zinc/90/19/54/1068901954.db2.gz GYLNBWPZOHFERA-LVIWNVNYSA-N 1 2 496.634 -0.050 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)[NH+]1CCOCC1 ZINC001539267061 1068905876 /nfs/dbraw/zinc/90/58/76/1068905876.db2.gz VZSRNGWIVMTQAL-GOSISDBHSA-N 1 2 464.592 -0.205 20 30 JBEDLO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)[NH+]1CCOCC1 ZINC001539267067 1068905940 /nfs/dbraw/zinc/90/59/40/1068905940.db2.gz VZSRNGWIVMTQAL-SFHVURJKSA-N 1 2 464.592 -0.205 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCN2CCCS2(=O)=O)CC1 ZINC001539431266 1068907020 /nfs/dbraw/zinc/90/70/20/1068907020.db2.gz SLMPINKQUGCPLP-FQEVSTJZSA-N 1 2 452.581 -0.279 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCN2CCCS2(=O)=O)CC1 ZINC001539431267 1068907066 /nfs/dbraw/zinc/90/70/66/1068907066.db2.gz SLMPINKQUGCPLP-HXUWFJFHSA-N 1 2 452.581 -0.279 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc3c(c2)C(=O)NCC3)CC1 ZINC001539431610 1068907058 /nfs/dbraw/zinc/90/70/58/1068907058.db2.gz TVDUQSPSQUGUTB-INIZCTEOSA-N 1 2 471.587 -0.022 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc3c(c2)C(=O)NCC3)CC1 ZINC001539431616 1068907707 /nfs/dbraw/zinc/90/77/07/1068907707.db2.gz TVDUQSPSQUGUTB-MRXNPFEDSA-N 1 2 471.587 -0.022 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc43)n2CCCNS(C)(=O)=O)CC1 ZINC001539445643 1068907676 /nfs/dbraw/zinc/90/76/76/1068907676.db2.gz BOIZZZWKNZBISH-UHFFFAOYSA-N 1 2 484.586 -0.114 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(-c3nn(CC)c(=O)c4ccccc43)n2CCS(=O)(=O)NC)CC1 ZINC001539446160 1068907637 /nfs/dbraw/zinc/90/76/37/1068907637.db2.gz SHVVVGMYVSZFQE-UHFFFAOYSA-N 1 2 484.586 -0.021 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNS(=O)(=O)Cc2ccon2)CC1 ZINC001539446415 1068907624 /nfs/dbraw/zinc/90/76/24/1068907624.db2.gz YEOWHIUINMGNMN-INIZCTEOSA-N 1 2 462.536 -0.908 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCNS(=O)(=O)Cc2ccon2)CC1 ZINC001539446416 1068907664 /nfs/dbraw/zinc/90/76/64/1068907664.db2.gz YEOWHIUINMGNMN-MRXNPFEDSA-N 1 2 462.536 -0.908 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CCOC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 ZINC001539447547 1068907686 /nfs/dbraw/zinc/90/76/86/1068907686.db2.gz UOJIXSTXBDHQRW-IBGZPJMESA-N 1 2 451.531 -0.199 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CCOC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 ZINC001539447548 1068907548 /nfs/dbraw/zinc/90/75/48/1068907548.db2.gz UOJIXSTXBDHQRW-LJQANCHMSA-N 1 2 451.531 -0.199 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCOCCC=C)CC1 ZINC001539451905 1068907610 /nfs/dbraw/zinc/90/76/10/1068907610.db2.gz DTNLGRHLXDBAQF-GOSISDBHSA-N 1 2 452.581 -0.041 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOCCC=C)CC1 ZINC001539451906 1068907560 /nfs/dbraw/zinc/90/75/60/1068907560.db2.gz DTNLGRHLXDBAQF-SFHVURJKSA-N 1 2 452.581 -0.041 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccn(CC)c2=O)CC1 ZINC001539451989 1068907730 /nfs/dbraw/zinc/90/77/30/1068907730.db2.gz HRGQPXSIUXTCAT-IBGZPJMESA-N 1 2 489.602 -0.404 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccn(CC)c2=O)CC1 ZINC001539451990 1068907697 /nfs/dbraw/zinc/90/76/97/1068907697.db2.gz HRGQPXSIUXTCAT-LJQANCHMSA-N 1 2 489.602 -0.404 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ncccc2N(C)C)CC1 ZINC001539452112 1068907600 /nfs/dbraw/zinc/90/76/00/1068907600.db2.gz LJSQBSHUSDWDOW-FQEVSTJZSA-N 1 2 488.618 -0.125 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ncccc2N(C)C)CC1 ZINC001539452113 1068908098 /nfs/dbraw/zinc/90/80/98/1068908098.db2.gz LJSQBSHUSDWDOW-HXUWFJFHSA-N 1 2 488.618 -0.125 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C(C)(C)C)CC1 ZINC001539452343 1068908160 /nfs/dbraw/zinc/90/81/60/1068908160.db2.gz PRYUYCDAPWINRK-KRWDZBQOSA-N 1 2 481.623 -0.472 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C(C)(C)C)CC1 ZINC001539452344 1068908123 /nfs/dbraw/zinc/90/81/23/1068908123.db2.gz PRYUYCDAPWINRK-QGZVFWFLSA-N 1 2 481.623 -0.472 20 30 JBEDLO C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)[NH+]2CCOCC2)CC1 ZINC001539452637 1068908068 /nfs/dbraw/zinc/90/80/68/1068908068.db2.gz WNVOLICWIZIPNO-IBGZPJMESA-N 1 2 495.650 -0.523 20 30 JBEDLO C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)[NH+]2CCOCC2)CC1 ZINC001539452638 1068908205 /nfs/dbraw/zinc/90/82/05/1068908205.db2.gz WNVOLICWIZIPNO-LJQANCHMSA-N 1 2 495.650 -0.523 20 30 JBEDLO C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2c[nH+]ccc2OC)CC1 ZINC001539452665 1068908105 /nfs/dbraw/zinc/90/81/05/1068908105.db2.gz XOOPJCDJOWAJKQ-IBGZPJMESA-N 1 2 475.575 -0.182 20 30 JBEDLO C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2c[nH+]ccc2OC)CC1 ZINC001539452666 1068908037 /nfs/dbraw/zinc/90/80/37/1068908037.db2.gz XOOPJCDJOWAJKQ-LJQANCHMSA-N 1 2 475.575 -0.182 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(CN3CCCC3=O)n2CCCN(CC)S(C)(=O)=O)CC1 ZINC001539459326 1068908188 /nfs/dbraw/zinc/90/81/88/1068908188.db2.gz DLIBHRXURMAVIE-UHFFFAOYSA-N 1 2 451.597 -0.173 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(Cn3nc(C)cc3C)n2CC2(O)CCS(=O)(=O)CC2)CC1 ZINC001539459598 1068908170 /nfs/dbraw/zinc/90/81/70/1068908170.db2.gz LHTPJWNOIKRIOH-UHFFFAOYSA-N 1 2 461.592 -0.165 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc(CNC(=O)c3cccs3)n2CCNS(=O)(=O)CC)CC1 ZINC001539460116 1068908087 /nfs/dbraw/zinc/90/80/87/1068908087.db2.gz WQTZQNXITJQGIA-UHFFFAOYSA-N 1 2 465.605 -0.036 20 30 JBEDLO C#CC[NH+]1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CC2(O)CCS(=O)(=O)CC2)CC1 ZINC001539462892 1068908081 /nfs/dbraw/zinc/90/80/81/1068908081.db2.gz OOZFWQNZXRVTQB-ROUUACIJSA-N 1 2 467.592 -0.303 20 30 JBEDLO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CC[NH+]2CCN(C(C)=O)CC2)CC1 ZINC001539480937 1068908680 /nfs/dbraw/zinc/90/86/80/1068908680.db2.gz GXPCNNBYIDIOTQ-FQEVSTJZSA-N 1 2 457.579 -0.088 20 30 JBEDLO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CC[NH+]2CCN(C(C)=O)CC2)CC1 ZINC001539480938 1068908749 /nfs/dbraw/zinc/90/87/49/1068908749.db2.gz GXPCNNBYIDIOTQ-HXUWFJFHSA-N 1 2 457.579 -0.088 20 30 JBEDLO CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC001540750432 1068915369 /nfs/dbraw/zinc/91/53/69/1068915369.db2.gz LWEIQYWWQWGHQX-KRWDZBQOSA-N 1 2 457.597 -0.071 20 30 JBEDLO CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC001540750433 1068915423 /nfs/dbraw/zinc/91/54/23/1068915423.db2.gz LWEIQYWWQWGHQX-QGZVFWFLSA-N 1 2 457.597 -0.071 20 30 JBEDLO C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001540862273 1068916568 /nfs/dbraw/zinc/91/65/68/1068916568.db2.gz XAUSYAUFNZFEMK-KRWDZBQOSA-N 1 2 460.583 -0.149 20 30 JBEDLO C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001540862274 1068916580 /nfs/dbraw/zinc/91/65/80/1068916580.db2.gz XAUSYAUFNZFEMK-QGZVFWFLSA-N 1 2 460.583 -0.149 20 30 JBEDLO C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001540871254 1068917900 /nfs/dbraw/zinc/91/79/00/1068917900.db2.gz HNNDNRURTNEGKU-INIZCTEOSA-N 1 2 460.564 -0.093 20 30 JBEDLO C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC001540871255 1068917831 /nfs/dbraw/zinc/91/78/31/1068917831.db2.gz HNNDNRURTNEGKU-MRXNPFEDSA-N 1 2 460.564 -0.093 20 30 JBEDLO CC(=O)N1CC[NH+](CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@@](F)(C#N)C2)CC1 ZINC001541003151 1068925635 /nfs/dbraw/zinc/92/56/35/1068925635.db2.gz LVNDBGGHISOASN-KBXCAEBGSA-N 1 2 456.548 -0.506 20 30 JBEDLO 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