smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)C[C@@](C)(O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689199298 954643740 /nfs/dbraw/zinc/64/37/40/954643740.db2.gz BNWPAGZXDJFVAV-ONGXEEELSA-N 0 0 309.388 -1.318 10 0 DAAERN Nc1nc2c(ncn2COCCOP(N)(N)=O)c(=O)[nH]1 ZINC000095560035 185380104 /nfs/dbraw/zinc/38/01/04/185380104.db2.gz XTKTZQJBUBBTKF-UHFFFAOYSA-N 0 0 303.219 -1.282 10 0 DAAERN CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000090635642 185307710 /nfs/dbraw/zinc/30/77/10/185307710.db2.gz ZMRGKKWDEPJGPW-NRPADANISA-N 0 0 316.358 -1.820 10 0 DAAERN Cn1cnc(S(=O)(=O)N2CCC[C@H](S(N)(=O)=O)C2)c1 ZINC000052096738 190683369 /nfs/dbraw/zinc/68/33/69/190683369.db2.gz CISDFTBIDDRYJB-QMMMGPOBSA-N 0 0 308.385 -1.138 10 0 DAAERN C[C@H](NC(=O)[C@H](C)N1CCN(C)CC1)C(=O)N1CCOCC1 ZINC000408039961 545671454 /nfs/dbraw/zinc/67/14/54/545671454.db2.gz AZZIUZOEXQAWSI-STQMWFEESA-N 0 0 312.414 -1.014 10 0 DAAERN O=S(=O)(CCCN1CCOCC1)N1CCO[C@H](CO)C1 ZINC000408242922 545682613 /nfs/dbraw/zinc/68/26/13/545682613.db2.gz ZSJGSIFCRRTZFR-LBPRGKRZSA-N 0 0 308.400 -1.268 10 0 DAAERN COC(=O)CCN(C)S(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000158798817 291010265 /nfs/dbraw/zinc/01/02/65/291010265.db2.gz STTHEMFKTOGTAT-MRVPVSSYSA-N 0 0 309.344 -2.088 10 0 DAAERN CCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004546449 181123217 /nfs/dbraw/zinc/12/32/17/181123217.db2.gz VHYYJWLKCODCNM-UZGDPCLZSA-N 0 0 307.387 -1.149 10 0 DAAERN CN(C)S(=O)(=O)N1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370688 545738349 /nfs/dbraw/zinc/73/83/49/545738349.db2.gz UFKCDXXUCQHOEV-SNVBAGLBSA-N 0 0 306.388 -2.075 10 0 DAAERN [NH3+][C@@H](CC[NH2+][C@@H](CC[N@@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000001530133 372761208 /nfs/dbraw/zinc/76/12/08/372761208.db2.gz KRGPXXHMOXVMMM-XHNCKOQMSA-N 0 0 303.315 -1.620 10 0 in-vitro DAAERN COC(=O)C=Cc1cn([C@H]2OC[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O ZINC000004322027 372766057 /nfs/dbraw/zinc/76/60/57/372766057.db2.gz HYYGRKBNRJFJAJ-QAIBLQQXSA-N 0 0 312.278 -1.779 10 0 DAAERN O=C1N[C@@H]2[C@@H](NC1=O)[C@@H](OCc1ccccc1)O[C@H](CO)[C@H]2O ZINC000005872784 372768458 /nfs/dbraw/zinc/76/84/58/372768458.db2.gz LETRZTXMTUKEHY-LEQHPZHVSA-N 0 0 322.317 -1.736 10 0 DAAERN Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(OCCO)n1 ZINC000006119270 372768964 /nfs/dbraw/zinc/76/89/64/372768964.db2.gz ITCDOLZXZOEIBY-XLPZGREQSA-N 0 0 311.298 -1.580 10 0 DAAERN Cn1c(=O)cc(NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n(C)c1=O ZINC000006995976 372769352 /nfs/dbraw/zinc/76/93/52/372769352.db2.gz UZAPEHODRNLUCH-JJHYMCDRSA-N 0 0 319.314 -4.068 10 0 DAAERN COC(=O)C=Cc1cn([C@H]2OC[C@H](CO)[C@@H]2O)c(=O)[nH]c1=O ZINC000013464354 372778762 /nfs/dbraw/zinc/77/87/62/372778762.db2.gz HYYGRKBNRJFJAJ-JZTCFVSXSA-N 0 0 312.278 -1.779 10 0 DAAERN COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000013509501 372778850 /nfs/dbraw/zinc/77/88/50/372778850.db2.gz LWEHRPZXRYZMDC-UJPOAAIJSA-N 0 0 302.279 -1.421 10 0 biogenic,in-vitro DAAERN CN(C)c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000022057946 372824441 /nfs/dbraw/zinc/82/44/41/372824441.db2.gz RSPURTUNRHNVGF-GZCUOZMLSA-N 0 0 311.298 -2.203 10 0 DAAERN C[C@H]1OCC[C@H]1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000135311786 372837500 /nfs/dbraw/zinc/83/75/00/372837500.db2.gz DUPRQPCLVZOGLP-RKDXNWHRSA-N 0 0 321.337 -1.273 10 0 DAAERN COC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000027998209 372842475 /nfs/dbraw/zinc/84/24/75/372842475.db2.gz CRGHGVHNJHXXFZ-UWVGGRQHSA-N 0 0 317.342 -1.247 10 0 DAAERN O=c1sc2c(nc[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000095921562 372844302 /nfs/dbraw/zinc/84/43/02/372844302.db2.gz HHTNFUVOQYBUEQ-UFMOHRQQSA-N 0 0 301.280 -2.242 10 0 DAAERN COC(=O)[C@@]1(O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000095635434 372844529 /nfs/dbraw/zinc/84/45/29/372844529.db2.gz BKZQMWNJESHHSA-FFCWFDRBSA-N 0 0 323.298 -3.783 10 0 DAAERN CCN(CC)C(=O)CN1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000237029170 372855548 /nfs/dbraw/zinc/85/55/48/372855548.db2.gz CGKCLMNUYYGAGD-ZDUSSCGKSA-N 0 0 312.414 -1.013 10 0 DAAERN COc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000616588509 372846909 /nfs/dbraw/zinc/84/69/09/372846909.db2.gz TUFGZVNHLMEALT-JJMVBFHUSA-N 0 0 312.282 -2.193 10 0 DAAERN Nc1ncnc2c1nc(Cl)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000098052589 372850875 /nfs/dbraw/zinc/85/08/75/372850875.db2.gz MHDPPLULTMGBSI-BDXYJKHTSA-N 0 0 301.690 -1.327 10 0 in-vitro DAAERN C[C@H]1CN(C(=O)NCC(=O)N2CCOCC2)C[C@H](C(N)=O)O1 ZINC000623859732 372852602 /nfs/dbraw/zinc/85/26/02/372852602.db2.gz YAAYLVNTPXLUNN-VHSXEESVSA-N 0 0 314.342 -1.871 10 0 DAAERN C[C@H]1CN(C(=O)NCC(=O)N2CCOCC2)C[C@@H](C(N)=O)O1 ZINC000623859731 372853432 /nfs/dbraw/zinc/85/34/32/372853432.db2.gz YAAYLVNTPXLUNN-UWVGGRQHSA-N 0 0 314.342 -1.871 10 0 DAAERN C[C@H](NC(=O)CN(C)S(C)(=O)=O)C(=O)N1CCOCC1 ZINC000049465098 372854684 /nfs/dbraw/zinc/85/46/84/372854684.db2.gz BMNVHSYLGXBVPS-VIFPVBQESA-N 0 0 307.372 -1.759 10 0 DAAERN COC(=O)[C@H](C)O[C@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@@H](CO)[C@H]1O ZINC000247951367 372869832 /nfs/dbraw/zinc/86/98/32/372869832.db2.gz QQQLKKYLIRADTB-GVOJJOMCSA-N 0 0 307.299 -2.492 10 0 DAAERN CO[C@@H]1CC[C@@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000408288111 372871927 /nfs/dbraw/zinc/87/19/27/372871927.db2.gz VLXZRFJTJKSCOQ-RKDXNWHRSA-N 0 0 317.367 -1.070 10 0 DAAERN Cc1ncc(I)c(=O)n1C[C@H](N)C(N)=O ZINC000127849537 372859144 /nfs/dbraw/zinc/85/91/44/372859144.db2.gz FFFCYKCAGIXXSI-LURJTMIESA-N 0 0 322.106 -1.031 10 0 DAAERN COCC(=O)NC1CN(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000408353199 372861572 /nfs/dbraw/zinc/86/15/72/372861572.db2.gz ZAHCPWIFQUEKGN-AOOOYVTPSA-N 0 0 321.399 -1.213 10 0 DAAERN COC(=O)[C@@](C)(O)CN1CCN(S(=O)(=O)N(C)C)CC1 ZINC000588956833 372885203 /nfs/dbraw/zinc/88/52/03/372885203.db2.gz LIJJTCBPXPDWLT-NSHDSACASA-N 0 0 309.388 -1.666 10 0 DAAERN O=C([C@H]1CNC(=O)C1)N1CCN(c2ccc3nncn3n2)CC1 ZINC000136410825 372885385 /nfs/dbraw/zinc/88/53/85/372885385.db2.gz MCWAAUHUDWCCAX-SNVBAGLBSA-N 0 0 315.337 -1.091 10 0 DAAERN CN1CCO[C@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@H]21 ZINC000332863706 372922319 /nfs/dbraw/zinc/92/23/19/372922319.db2.gz CWNKXVACTDYFGK-NEPJUHHUSA-N 0 0 311.386 -1.857 10 0 DAAERN CN1CCO[C@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@@H]21 ZINC000332863710 372922828 /nfs/dbraw/zinc/92/28/28/372922828.db2.gz CWNKXVACTDYFGK-RYUDHWBXSA-N 0 0 311.386 -1.857 10 0 DAAERN C[C@H]([NH3+])C(=O)N[C@H](Nc1ccc(S(N)(=O)=O)cc1)C(=O)[O-] ZINC000196722439 372952010 /nfs/dbraw/zinc/95/20/10/372952010.db2.gz OBXOBDYCXZKHII-RCOVLWMOSA-N 0 0 316.339 -1.380 10 0 DAAERN O=c1ccc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nc[nH]c(n1)c23 ZINC000038317085 372936832 /nfs/dbraw/zinc/93/68/32/372936832.db2.gz KVLIJPKSZFLEAM-FRJWGUMJSA-N 0 0 318.289 -1.116 10 0 DAAERN CCOC(=O)c1c[nH]nc1S(=O)(=O)N[C@@H]1CCNC1=O ZINC000594793526 372992976 /nfs/dbraw/zinc/99/29/76/372992976.db2.gz ZBVPPYYURABTJA-SSDOTTSWSA-N 0 0 302.312 -1.247 10 0 DAAERN COC(=O)C1=C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](O)CO)O1 ZINC000205470390 373012502 /nfs/dbraw/zinc/01/25/02/373012502.db2.gz SPILYXOSOLBQAQ-MYFISLNMSA-N 0 0 305.283 -2.978 10 0 DAAERN COC(=O)[C@@H](C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@H]1NC(C)=O ZINC000616583480 373057684 /nfs/dbraw/zinc/05/76/84/373057684.db2.gz QQQLKKYLIRADTB-YAEHVYLZSA-N 0 0 307.299 -2.492 10 0 DAAERN CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@H](CO)[C@@H](O)[C@H]1OC(C)=O ZINC000616583468 373057957 /nfs/dbraw/zinc/05/79/57/373057957.db2.gz SAKVPCXJVMFXTF-LVEVGFFFSA-N 0 0 305.283 -1.936 10 0 DAAERN C[C@@H](CNC(=O)N1CCO[C@H](C(N)=O)C1)N1CCOCC1 ZINC000051684664 373069337 /nfs/dbraw/zinc/06/93/37/373069337.db2.gz DVAPJRZBLRWAQI-QWRGUYRKSA-N 0 0 300.359 -1.397 10 0 DAAERN COC(=O)[C@]1(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](O)CO)O1 ZINC000216227059 373069392 /nfs/dbraw/zinc/06/93/92/373069392.db2.gz BKZQMWNJESHHSA-ZIYHLNCNSA-N 0 0 323.298 -3.783 10 0 DAAERN O=C(NCCS(=O)(=O)N1CCSCC1)[C@H]1COCCN1 ZINC000262618675 373131729 /nfs/dbraw/zinc/13/17/29/373131729.db2.gz HMCODSPIQYSUJS-SNVBAGLBSA-N 0 0 323.440 -1.530 10 0 DAAERN O=C(NCCS(=O)(=O)NCC1CCC1)[C@@H]1COCCN1 ZINC000262636985 373131794 /nfs/dbraw/zinc/13/17/94/373131794.db2.gz NEEYKJHZVRTBHA-NSHDSACASA-N 0 0 305.400 -1.190 10 0 DAAERN CSc1nc(N)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O ZINC000017105344 182075275 /nfs/dbraw/zinc/07/52/75/182075275.db2.gz FYUBOHSLQPXGKZ-SJNFNFGESA-N 0 0 312.355 -1.200 10 0 DAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1O ZINC000575232035 373267479 /nfs/dbraw/zinc/26/74/79/373267479.db2.gz ATDFUHJLTGDYJL-KKJSVHSVSA-N 0 0 305.283 -1.936 10 0 DAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000575232118 373268975 /nfs/dbraw/zinc/26/89/75/373268975.db2.gz JCTNUTZHSLBEBB-HHHUOAJASA-N 0 0 305.283 -1.936 10 0 DAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)[C@@H]1O ZINC000026257848 373292883 /nfs/dbraw/zinc/29/28/83/373292883.db2.gz MYNRELUCFAQMFC-MRCNFZFLSA-N 0 0 320.309 -1.694 10 0 DAAERN C[C@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@H]1N1CCOCC1 ZINC000179524158 373301918 /nfs/dbraw/zinc/30/19/18/373301918.db2.gz IALHLDFQQSHUKR-NWDGAFQWSA-N 0 0 309.370 -1.239 10 0 DAAERN O=C(CN1CCOCC1)NCCn1c(=O)[nH]c2cncnc21 ZINC000065256905 373393013 /nfs/dbraw/zinc/39/30/13/373393013.db2.gz GIOOESYKKLWIAX-UHFFFAOYSA-N 0 0 306.326 -1.432 10 0 DAAERN [NH3+]CCOCCOCCOCCNC(=O)COCC(=O)[O-] ZINC000113801100 373628485 /nfs/dbraw/zinc/62/84/85/373628485.db2.gz GNTIRRQEPHPUCI-UHFFFAOYSA-N 0 0 308.331 -1.788 10 0 DAAERN COC(=O)C1=C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000106380685 373630736 /nfs/dbraw/zinc/63/07/36/373630736.db2.gz SPILYXOSOLBQAQ-JBSYKWBFSA-N 0 0 305.283 -2.978 10 0 DAAERN CC(=O)O[C@H]1[C@@H](CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]1O ZINC000106386074 373631338 /nfs/dbraw/zinc/63/13/38/373631338.db2.gz SDIPNKDSPQIVMU-UYAYMFIHSA-N 0 0 300.267 -1.973 10 0 DAAERN C[C@@]1(N2CCOCC2)C[C@]2(O)c3no[n+]([O-])c3CCC2=[N+]1[O-] ZINC000225397704 373649102 /nfs/dbraw/zinc/64/91/02/373649102.db2.gz ROFDDPPYOKRALX-QWHCGFSZSA-N 0 0 311.318 -1.263 10 0 DAAERN O=C(NCCN1CCN(c2ncccn2)CC1)[C@@H]1CNC(=O)C1 ZINC000194874158 373600528 /nfs/dbraw/zinc/60/05/28/373600528.db2.gz PHOHRLVAOUYZIT-LBPRGKRZSA-N 0 0 318.381 -1.149 10 0 DAAERN NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000039803986 373616583 /nfs/dbraw/zinc/61/65/83/373616583.db2.gz XKBASPWPBXNVLQ-WDSKDSINSA-N 0 0 317.302 -3.860 10 0 DAAERN OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1NN=C(c2ccccc2)S1 ZINC000032106974 373616821 /nfs/dbraw/zinc/61/68/21/373616821.db2.gz CCCOUCVZDANISP-XPORZQOISA-N 0 0 314.363 -1.553 10 0 DAAERN Cc1nc2c(=O)[nH]c(N)nc2n([C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O ZINC000022062892 373669772 /nfs/dbraw/zinc/66/97/72/373669772.db2.gz JLRZYRWHZVUTAV-FSDSQADBSA-N 0 0 309.282 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