smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(CC(=O)N3CC[NH+](CC)CC3)CC2)c1=O ZINC000731208972 1068470537 /nfs/dbraw/zinc/47/05/37/1068470537.db2.gz IUGVQPHTWMOGHG-UHFFFAOYSA-N 2 2 460.579 -0.233 20 30 JBEDLP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)C1 ZINC001159998440 1069375483 /nfs/dbraw/zinc/37/54/83/1069375483.db2.gz HVWXHVUKULBZRU-MSOLQXFVSA-N 2 2 450.561 -0.314 20 30 JBEDLP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)C1 ZINC001159998440 1069375471 /nfs/dbraw/zinc/37/54/71/1069375471.db2.gz HVWXHVUKULBZRU-MSOLQXFVSA-N 2 2 450.561 -0.314 20 30 JBEDLP Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H]3C[C@H]([NH3+])C[NH2+]3)cn2n1 ZINC001160908844 1069406307 /nfs/dbraw/zinc/40/63/07/1069406307.db2.gz ASOPXBPJRHQAGD-FHWLQOOXSA-N 2 2 495.588 -0.422 20 30 JBEDLP Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H]3C[C@@H]([NH3+])C[NH2+]3)cn2n1 ZINC001160908845 1069406500 /nfs/dbraw/zinc/40/65/00/1069406500.db2.gz ASOPXBPJRHQAGD-QYZOEREBSA-N 2 2 495.588 -0.422 20 30 JBEDLP Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H]3C[NH2+]C[C@@H]3[NH3+])cn2n1 ZINC001160909129 1069407216 /nfs/dbraw/zinc/40/72/16/1069407216.db2.gz NCIRUANLNIVGAO-FHWLQOOXSA-N 2 2 495.588 -0.564 20 30 JBEDLP Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H]([NH3+])CC[NH3+])cn2n1 ZINC001160909490 1069407766 /nfs/dbraw/zinc/40/77/66/1069407766.db2.gz XXBOPUUXGBXLFW-ROUUACIJSA-N 2 2 483.577 -0.435 20 30 JBEDLP CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@H](N)C[NH+]1CCC([NH3+])CC1 ZINC001160985103 1069410103 /nfs/dbraw/zinc/41/01/03/1069410103.db2.gz VUXFNLDEJCLGSB-IHPCNDPISA-N 2 2 493.628 -0.181 20 30 JBEDLP CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@H](N)C[NH+]1CCC([NH3+])CC1 ZINC001160985104 1069410094 /nfs/dbraw/zinc/41/00/94/1069410094.db2.gz VUXFNLDEJCLGSB-YSIASYRMSA-N 2 2 493.628 -0.181 20 30 JBEDLP C#CC[C@H]([NH3+])C(=O)N1C[C@@H]([NH+]2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CCC(F)(F)C1 ZINC001160993542 1069412851 /nfs/dbraw/zinc/41/28/51/1069412851.db2.gz VUOPUZQHDOCPAF-BZSNNMDCSA-N 2 2 461.517 -0.214 20 30 JBEDLP CCOC(=O)CON=C(C(=O)N1CCC2(CC1)C(=O)N(CC[NH+](C)C)CC[N@@H+]2C)c1ccn[nH]1 ZINC001177258685 1068670801 /nfs/dbraw/zinc/67/08/01/1068670801.db2.gz OTRHUWSMJHLOOA-PLRJNAJWSA-N 2 2 477.566 -0.610 20 30 JBEDLP CCOC(=O)CON=C(C(=O)N1CCC2(CC1)C(=O)N(CC[NH+](C)C)CC[N@H+]2C)c1ccn[nH]1 ZINC001177258685 1068670796 /nfs/dbraw/zinc/67/07/96/1068670796.db2.gz OTRHUWSMJHLOOA-PLRJNAJWSA-N 2 2 477.566 -0.610 20 30 JBEDLP CC1=C(C(=O)O[C@H]2C[NH2+]C[C@@H]2C#N)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1 ZINC001218409965 1069507136 /nfs/dbraw/zinc/50/71/36/1069507136.db2.gz PXRGGAZNFGNUQB-UUYCJOASSA-N 2 2 457.512 -0.279 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@H]3C[NH2+]C[C@@H]3[NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540062 1069562240 /nfs/dbraw/zinc/56/22/40/1069562240.db2.gz BGSRDKOHJSVNJP-QYZOEREBSA-N 2 2 469.521 -0.762 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@H]([NH3+])Cc3c[nH+]c[nH]3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540153 1069562363 /nfs/dbraw/zinc/56/23/63/1069562363.db2.gz GKSMFXOAKDWUFD-QUCCMNQESA-N 2 2 494.531 -0.016 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@H]([NH3+])Cc3c[nH+]c[nH]3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540154 1069562312 /nfs/dbraw/zinc/56/23/12/1069562312.db2.gz GKSMFXOAKDWUFD-UYAOXDASSA-N 2 2 494.531 -0.016 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@]34C[NH2+]C[C@H]3CC[NH2+]4)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540195 1069562918 /nfs/dbraw/zinc/56/29/18/1069562918.db2.gz IBPSGHWHCVFQOH-BSWQBHCVSA-N 2 2 495.559 -0.357 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@]34C[NH2+]C[C@@H]3CC[NH2+]4)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540196 1069562973 /nfs/dbraw/zinc/56/29/73/1069562973.db2.gz IBPSGHWHCVFQOH-DMJCMNNJSA-N 2 2 495.559 -0.357 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@]34C[NH2+]C[C@@H]3CC[NH2+]4)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540197 1069562815 /nfs/dbraw/zinc/56/28/15/1069562815.db2.gz IBPSGHWHCVFQOH-NNPDTBDGSA-N 2 2 495.559 -0.357 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@]34C[NH2+]C[C@H]3CC[NH2+]4)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540198 1069562892 /nfs/dbraw/zinc/56/28/92/1069562892.db2.gz IBPSGHWHCVFQOH-RQBNJVACSA-N 2 2 495.559 -0.357 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@H]3C[C@H]([NH3+])C[NH2+]3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540313 1069562807 /nfs/dbraw/zinc/56/28/07/1069562807.db2.gz MPSWRGVXMHECKH-OTWHNJEPSA-N 2 2 469.521 -0.620 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@H]3C[C@@H]([NH3+])C[NH2+]3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540314 1069562846 /nfs/dbraw/zinc/56/28/46/1069562846.db2.gz MPSWRGVXMHECKH-QRVBRYPASA-N 2 2 469.521 -0.620 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@]34CC[C@@H]([NH2+]3)[C@H]([NH3+])C4)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540347 1069562909 /nfs/dbraw/zinc/56/29/09/1069562909.db2.gz NSPLBRNQNCZRPA-YASKCIBGSA-N 2 2 495.559 -0.087 20 30 JBEDLP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@H]3C[C@H]4C[NH2+]C[C@H]4[NH2+]3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540452 1069563448 /nfs/dbraw/zinc/56/34/48/1069563448.db2.gz RNHWYAPEWGVBBK-NASSWSRMSA-N 2 2 495.559 -0.359 20 30 JBEDLP N#Cc1ccc([C@@H](C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CCC[C@H]2C(N)=O)N2CC[NH2+]CC2)cc1 ZINC001221347674 1069585958 /nfs/dbraw/zinc/58/59/58/1069585958.db2.gz BFVKKRWXEHHDDR-ACRUOGEOSA-N 2 2 478.557 -0.569 20 30 JBEDLP N#Cc1ccc([C@@H](C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@H]2C(N)=O)N2CC[NH2+]CC2)cc1 ZINC001221347674 1069585947 /nfs/dbraw/zinc/58/59/47/1069585947.db2.gz BFVKKRWXEHHDDR-ACRUOGEOSA-N 2 2 478.557 -0.569 20 30 JBEDLP N#Cc1ccc([C@H](C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CCC[C@H]2C(N)=O)N2CC[NH2+]CC2)cc1 ZINC001221347677 1069585873 /nfs/dbraw/zinc/58/58/73/1069585873.db2.gz BFVKKRWXEHHDDR-PCCBWWKXSA-N 2 2 478.557 -0.569 20 30 JBEDLP N#Cc1ccc([C@H](C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@H]2C(N)=O)N2CC[NH2+]CC2)cc1 ZINC001221347677 1069585865 /nfs/dbraw/zinc/58/58/65/1069585865.db2.gz BFVKKRWXEHHDDR-PCCBWWKXSA-N 2 2 478.557 -0.569 20 30 JBEDLP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@H]1CSC2(C[NH2+]C2)C1)C(=O)OCC ZINC001246447958 1069649945 /nfs/dbraw/zinc/64/99/45/1069649945.db2.gz JFZHOTCRAALMAT-ILXRZTDVSA-N 2 2 490.648 -0.771 20 30 JBEDLP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@@H]1CSC2(C[NH2+]C2)C1)C(=O)OCC ZINC001246447959 1069649853 /nfs/dbraw/zinc/64/98/53/1069649853.db2.gz JFZHOTCRAALMAT-KKUMJFAQSA-N 2 2 490.648 -0.771 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2([NH+](C)C)CCOCC2)CC1 ZINC001286471019 1069792668 /nfs/dbraw/zinc/79/26/68/1069792668.db2.gz GBXJUMLERMSJQA-KRWDZBQOSA-N 2 2 453.613 -0.246 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2([NH+](C)C)CCOCC2)CC1 ZINC001286471020 1069792434 /nfs/dbraw/zinc/79/24/34/1069792434.db2.gz GBXJUMLERMSJQA-QGZVFWFLSA-N 2 2 453.613 -0.246 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@@H+]2CCC[C@H]2C)CC1 ZINC001286480719 1069793510 /nfs/dbraw/zinc/79/35/10/1069793510.db2.gz PKLFRZBRXJRINH-MOPGFXCFSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+]2CCC[C@H]2C)CC1 ZINC001286480719 1069793497 /nfs/dbraw/zinc/79/34/97/1069793497.db2.gz PKLFRZBRXJRINH-MOPGFXCFSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@@H+]2CCC[C@@H]2C)CC1 ZINC001286480720 1069794375 /nfs/dbraw/zinc/79/43/75/1069794375.db2.gz PKLFRZBRXJRINH-OALUTQOASA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+]2CCC[C@@H]2C)CC1 ZINC001286480720 1069794370 /nfs/dbraw/zinc/79/43/70/1069794370.db2.gz PKLFRZBRXJRINH-OALUTQOASA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@@H+]2CCC[C@@H]2C)CC1 ZINC001286480721 1069794203 /nfs/dbraw/zinc/79/42/03/1069794203.db2.gz PKLFRZBRXJRINH-RBUKOAKNSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+]2CCC[C@@H]2C)CC1 ZINC001286480721 1069794192 /nfs/dbraw/zinc/79/41/92/1069794192.db2.gz PKLFRZBRXJRINH-RBUKOAKNSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@@H+]2CCC[C@H]2C)CC1 ZINC001286480722 1069794285 /nfs/dbraw/zinc/79/42/85/1069794285.db2.gz PKLFRZBRXJRINH-RTBURBONSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+]2CCC[C@H]2C)CC1 ZINC001286480722 1069794281 /nfs/dbraw/zinc/79/42/81/1069794281.db2.gz PKLFRZBRXJRINH-RTBURBONSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCC[NH+]2CCOCC2)CC1 ZINC001300683528 1070658767 /nfs/dbraw/zinc/65/87/67/1070658767.db2.gz PEOHYCUTATWWFP-GOSISDBHSA-N 2 2 453.613 -0.244 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCC[NH+]2CCOCC2)CC1 ZINC001300683529 1070658516 /nfs/dbraw/zinc/65/85/16/1070658516.db2.gz PEOHYCUTATWWFP-SFHVURJKSA-N 2 2 453.613 -0.244 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC[N@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001300683590 1070658784 /nfs/dbraw/zinc/65/87/84/1070658784.db2.gz QXGBFDJLJJOSLJ-MOPGFXCFSA-N 2 2 494.666 -0.414 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001300683590 1070658779 /nfs/dbraw/zinc/65/87/79/1070658779.db2.gz QXGBFDJLJJOSLJ-MOPGFXCFSA-N 2 2 494.666 -0.414 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC[N@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001300683591 1070658426 /nfs/dbraw/zinc/65/84/26/1070658426.db2.gz QXGBFDJLJJOSLJ-OALUTQOASA-N 2 2 494.666 -0.414 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001300683591 1070658410 /nfs/dbraw/zinc/65/84/10/1070658410.db2.gz QXGBFDJLJJOSLJ-OALUTQOASA-N 2 2 494.666 -0.414 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001300683592 1070658709 /nfs/dbraw/zinc/65/87/09/1070658709.db2.gz QXGBFDJLJJOSLJ-RBUKOAKNSA-N 2 2 494.666 -0.414 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001300683592 1070658695 /nfs/dbraw/zinc/65/86/95/1070658695.db2.gz QXGBFDJLJJOSLJ-RBUKOAKNSA-N 2 2 494.666 -0.414 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001300683593 1070658818 /nfs/dbraw/zinc/65/88/18/1070658818.db2.gz QXGBFDJLJJOSLJ-RTBURBONSA-N 2 2 494.666 -0.414 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001300683593 1070658814 /nfs/dbraw/zinc/65/88/14/1070658814.db2.gz QXGBFDJLJJOSLJ-RTBURBONSA-N 2 2 494.666 -0.414 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[NH+]2CCCCC2)CC1 ZINC001300699744 1070659394 /nfs/dbraw/zinc/65/93/94/1070659394.db2.gz HBGVMUSWBJOVFE-IBGZPJMESA-N 2 2 465.624 -0.148 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[NH+]2CCCCC2)CC1 ZINC001300699746 1070659562 /nfs/dbraw/zinc/65/95/62/1070659562.db2.gz HBGVMUSWBJOVFE-LJQANCHMSA-N 2 2 465.624 -0.148 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCC[N@H+]2CCCO)CC1 ZINC001359029488 1070675673 /nfs/dbraw/zinc/67/56/73/1070675673.db2.gz YWHAWFXDFSMQMZ-MSOLQXFVSA-N 2 2 453.613 -0.510 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCC[N@@H+]2CCCO)CC1 ZINC001359029488 1070675670 /nfs/dbraw/zinc/67/56/70/1070675670.db2.gz YWHAWFXDFSMQMZ-MSOLQXFVSA-N 2 2 453.613 -0.510 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCC[N@H+]2CCCO)CC1 ZINC001359029489 1070675583 /nfs/dbraw/zinc/67/55/83/1070675583.db2.gz YWHAWFXDFSMQMZ-QZTJIDSGSA-N 2 2 453.613 -0.510 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCC[N@@H+]2CCCO)CC1 ZINC001359029489 1070675580 /nfs/dbraw/zinc/67/55/80/1070675580.db2.gz YWHAWFXDFSMQMZ-QZTJIDSGSA-N 2 2 453.613 -0.510 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCC[N@H+]2CCCO)CC1 ZINC001359029490 1070675603 /nfs/dbraw/zinc/67/56/03/1070675603.db2.gz YWHAWFXDFSMQMZ-ROUUACIJSA-N 2 2 453.613 -0.510 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCC[N@@H+]2CCCO)CC1 ZINC001359029490 1070675599 /nfs/dbraw/zinc/67/55/99/1070675599.db2.gz YWHAWFXDFSMQMZ-ROUUACIJSA-N 2 2 453.613 -0.510 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCC[N@H+]2CCCO)CC1 ZINC001359029491 1070675659 /nfs/dbraw/zinc/67/56/59/1070675659.db2.gz YWHAWFXDFSMQMZ-ZWKOTPCHSA-N 2 2 453.613 -0.510 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCC[N@@H+]2CCCO)CC1 ZINC001359029491 1070675657 /nfs/dbraw/zinc/67/56/57/1070675657.db2.gz YWHAWFXDFSMQMZ-ZWKOTPCHSA-N 2 2 453.613 -0.510 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[NH+]2CCCC2)CC1 ZINC001359036199 1070676559 /nfs/dbraw/zinc/67/65/59/1070676559.db2.gz QBIUUSGFXSMSBY-GOSISDBHSA-N 2 2 451.597 -0.538 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[NH+]2CCCC2)CC1 ZINC001359036200 1070677333 /nfs/dbraw/zinc/67/73/33/1070677333.db2.gz QBIUUSGFXSMSBY-SFHVURJKSA-N 2 2 451.597 -0.538 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[NH+]2CCSCC2)CC1 ZINC001507728979 1068536274 /nfs/dbraw/zinc/53/62/74/1068536274.db2.gz CTKCQUJHUGHCAN-GOSISDBHSA-N 2 2 483.664 -0.585 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[NH+]2CCSCC2)CC1 ZINC001507728980 1068536534 /nfs/dbraw/zinc/53/65/34/1068536534.db2.gz CTKCQUJHUGHCAN-SFHVURJKSA-N 2 2 483.664 -0.585 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@@H+]2CC=CCC2)CC1 ZINC001507729447 1068536357 /nfs/dbraw/zinc/53/63/57/1068536357.db2.gz HDKOHIVZBQUDNG-IBGZPJMESA-N 2 2 463.608 -0.372 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+]2CC=CCC2)CC1 ZINC001507729447 1068536347 /nfs/dbraw/zinc/53/63/47/1068536347.db2.gz HDKOHIVZBQUDNG-IBGZPJMESA-N 2 2 463.608 -0.372 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@@H+]2CC=CCC2)CC1 ZINC001507729448 1068536756 /nfs/dbraw/zinc/53/67/56/1068536756.db2.gz HDKOHIVZBQUDNG-LJQANCHMSA-N 2 2 463.608 -0.372 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+]2CC=CCC2)CC1 ZINC001507729448 1068536751 /nfs/dbraw/zinc/53/67/51/1068536751.db2.gz HDKOHIVZBQUDNG-LJQANCHMSA-N 2 2 463.608 -0.372 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC[N@@H+]2CC)CC1 ZINC001507729935 1068537162 /nfs/dbraw/zinc/53/71/62/1068537162.db2.gz LRBRKYDCMCVOTC-MOPGFXCFSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC[N@H+]2CC)CC1 ZINC001507729935 1068537145 /nfs/dbraw/zinc/53/71/45/1068537145.db2.gz LRBRKYDCMCVOTC-MOPGFXCFSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[N@@H+]2CC)CC1 ZINC001507729936 1068537283 /nfs/dbraw/zinc/53/72/83/1068537283.db2.gz LRBRKYDCMCVOTC-OALUTQOASA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[N@H+]2CC)CC1 ZINC001507729936 1068537277 /nfs/dbraw/zinc/53/72/77/1068537277.db2.gz LRBRKYDCMCVOTC-OALUTQOASA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[N@@H+]2CC)CC1 ZINC001507729937 1068537412 /nfs/dbraw/zinc/53/74/12/1068537412.db2.gz LRBRKYDCMCVOTC-RBUKOAKNSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[N@H+]2CC)CC1 ZINC001507729937 1068537403 /nfs/dbraw/zinc/53/74/03/1068537403.db2.gz LRBRKYDCMCVOTC-RBUKOAKNSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC[N@@H+]2CC)CC1 ZINC001507729938 1068537037 /nfs/dbraw/zinc/53/70/37/1068537037.db2.gz LRBRKYDCMCVOTC-RTBURBONSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC[N@H+]2CC)CC1 ZINC001507729938 1068537022 /nfs/dbraw/zinc/53/70/22/1068537022.db2.gz LRBRKYDCMCVOTC-RTBURBONSA-N 2 2 465.624 -0.150 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2([NH+](C)C)CCOCC2)CC1 ZINC001507730200 1068537333 /nfs/dbraw/zinc/53/73/33/1068537333.db2.gz NURLUPYXQIVVMW-IBGZPJMESA-N 2 2 495.650 -0.523 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2([NH+](C)C)CCOCC2)CC1 ZINC001507730201 1068537099 /nfs/dbraw/zinc/53/70/99/1068537099.db2.gz NURLUPYXQIVVMW-LJQANCHMSA-N 2 2 495.650 -0.523 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[N@H+]2CCCO)CC1 ZINC001539451981 1068907538 /nfs/dbraw/zinc/90/75/38/1068907538.db2.gz HPVIFGBPKNRDEI-PMACEKPBSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[N@@H+]2CCCO)CC1 ZINC001539451981 1068907536 /nfs/dbraw/zinc/90/75/36/1068907536.db2.gz HPVIFGBPKNRDEI-PMACEKPBSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC[N@H+]2CCCO)CC1 ZINC001539451982 1068907577 /nfs/dbraw/zinc/90/75/77/1068907577.db2.gz HPVIFGBPKNRDEI-UXHICEINSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC[N@@H+]2CCCO)CC1 ZINC001539451982 1068907575 /nfs/dbraw/zinc/90/75/75/1068907575.db2.gz HPVIFGBPKNRDEI-UXHICEINSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[N@H+]2CCCO)CC1 ZINC001539451983 1068907723 /nfs/dbraw/zinc/90/77/23/1068907723.db2.gz HPVIFGBPKNRDEI-VQTJNVASSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[N@@H+]2CCCO)CC1 ZINC001539451983 1068907717 /nfs/dbraw/zinc/90/77/17/1068907717.db2.gz HPVIFGBPKNRDEI-VQTJNVASSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC[N@H+]2CCCO)CC1 ZINC001539451984 1068907655 /nfs/dbraw/zinc/90/76/55/1068907655.db2.gz HPVIFGBPKNRDEI-WOJBJXKFSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC[N@@H+]2CCCO)CC1 ZINC001539451984 1068907652 /nfs/dbraw/zinc/90/76/52/1068907652.db2.gz HPVIFGBPKNRDEI-WOJBJXKFSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2([NH+](C)C)CCSC2)CC1 ZINC001539452401 1068908049 /nfs/dbraw/zinc/90/80/49/1068908049.db2.gz RYOGDPWNDWEYHA-GHTZIAJQSA-N 2 2 497.691 -0.197 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2([NH+](C)C)CCSC2)CC1 ZINC001539452402 1068908113 /nfs/dbraw/zinc/90/81/13/1068908113.db2.gz RYOGDPWNDWEYHA-NQIIRXRSSA-N 2 2 497.691 -0.197 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2([NH+](C)C)CCSC2)CC1 ZINC001539452403 1068908177 /nfs/dbraw/zinc/90/81/77/1068908177.db2.gz RYOGDPWNDWEYHA-RXVVDRJESA-N 2 2 497.691 -0.197 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2([NH+](C)C)CCSC2)CC1 ZINC001539452404 1068908212 /nfs/dbraw/zinc/90/82/12/1068908212.db2.gz RYOGDPWNDWEYHA-WIYYLYMNSA-N 2 2 497.691 -0.197 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC[NH+]2CCC(O)CC2)CC1 ZINC001539452413 1068908139 /nfs/dbraw/zinc/90/81/39/1068908139.db2.gz SDWICXBRFKEUNO-FQEVSTJZSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC[NH+]2CCC(O)CC2)CC1 ZINC001539452414 1068908146 /nfs/dbraw/zinc/90/81/46/1068908146.db2.gz SDWICXBRFKEUNO-HXUWFJFHSA-N 2 2 495.650 -0.787 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001588806408 1069327119 /nfs/dbraw/zinc/32/71/19/1069327119.db2.gz POGXQXHQPRSUSJ-MOPGFXCFSA-N 2 2 456.595 -0.073 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC[N@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001588806408 1069327102 /nfs/dbraw/zinc/32/71/02/1069327102.db2.gz POGXQXHQPRSUSJ-MOPGFXCFSA-N 2 2 456.595 -0.073 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001588806409 1069327288 /nfs/dbraw/zinc/32/72/88/1069327288.db2.gz POGXQXHQPRSUSJ-OALUTQOASA-N 2 2 456.595 -0.073 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC[N@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001588806409 1069327277 /nfs/dbraw/zinc/32/72/77/1069327277.db2.gz POGXQXHQPRSUSJ-OALUTQOASA-N 2 2 456.595 -0.073 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001588806410 1069327404 /nfs/dbraw/zinc/32/74/04/1069327404.db2.gz POGXQXHQPRSUSJ-RBUKOAKNSA-N 2 2 456.595 -0.073 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001588806410 1069327392 /nfs/dbraw/zinc/32/73/92/1069327392.db2.gz POGXQXHQPRSUSJ-RBUKOAKNSA-N 2 2 456.595 -0.073 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001588806411 1069327038 /nfs/dbraw/zinc/32/70/38/1069327038.db2.gz POGXQXHQPRSUSJ-RTBURBONSA-N 2 2 456.595 -0.073 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001588806411 1069327027 /nfs/dbraw/zinc/32/70/27/1069327027.db2.gz POGXQXHQPRSUSJ-RTBURBONSA-N 2 2 456.595 -0.073 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC[NH+]2CCC(O)CC2)CC1 ZINC001690112444 1070003032 /nfs/dbraw/zinc/00/30/32/1070003032.db2.gz XYSYXOIYMRRFBY-KRWDZBQOSA-N 2 2 453.613 -0.510 20 30 JBEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC[NH+]2CCC(O)CC2)CC1 ZINC001690112445 1070002630 /nfs/dbraw/zinc/00/26/30/1070002630.db2.gz XYSYXOIYMRRFBY-QGZVFWFLSA-N 2 2 453.613 -0.510 20 30 JBEDLP