smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CN)ccc12 ZINC000002530808 570290069 /nfs/dbraw/zinc/29/00/69/570290069.db2.gz JNTASUHAFOHMQK-ZDUSSCGKSA-N 1 1 388.428 -0.253 40 0 GBABMO C[C@H]1C[C@H](C)C[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)CO)C1 ZINC000005082987 204109304 /nfs/dbraw/zinc/10/93/04/204109304.db2.gz HWJSOOLREYOGKY-AVGNSLFASA-N 1 1 379.461 -0.735 40 0 GBABMO COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2CC(N)=O)c2cc(F)ccc2NC1=O ZINC000008994887 204297647 /nfs/dbraw/zinc/29/76/47/204297647.db2.gz WJAWSOJHTWSPNI-DGBRYZOVSA-N 1 1 390.371 -0.932 40 0 GBABMO C[C@H]1C[C@H](C)C[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)CO)C1 ZINC000012033715 221145507 /nfs/dbraw/zinc/14/55/07/221145507.db2.gz HWJSOOLREYOGKY-RWMBFGLXSA-N 1 1 379.461 -0.735 40 0 GBABMO COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)C[N@H+]21 ZINC000012530603 560213051 /nfs/dbraw/zinc/21/30/51/560213051.db2.gz BIGYYSTZWUCEQV-HZMVEIRTSA-N 1 1 392.500 -0.129 40 0 biogenic,in-vitro GBABMO COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)C[N@@H+]21 ZINC000012530603 560213049 /nfs/dbraw/zinc/21/30/49/560213049.db2.gz BIGYYSTZWUCEQV-HZMVEIRTSA-N 1 1 392.500 -0.129 40 0 biogenic,in-vitro GBABMO COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3cccnc3)[N@@H+]2C1 ZINC000015707918 291095173 /nfs/dbraw/zinc/09/51/73/291095173.db2.gz KKICZYBFJZHXET-XHSDSOJGSA-N 1 1 389.456 -0.818 40 0 biogenic,in-vitro GBABMO COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3cccnc3)[N@H+]2C1 ZINC000015707918 291095172 /nfs/dbraw/zinc/09/51/72/291095172.db2.gz KKICZYBFJZHXET-XHSDSOJGSA-N 1 1 389.456 -0.818 40 0 biogenic,in-vitro GBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NC3CC3)C[N@H+]21)N1CCOCC1 ZINC000015708259 291097919 /nfs/dbraw/zinc/09/79/19/291097919.db2.gz PEXQCGSRPKQLDD-ZNMIVQPWSA-N 1 1 395.529 -0.807 40 0 biogenic,in-vitro GBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NC3CC3)C[N@@H+]21)N1CCOCC1 ZINC000015708259 291097913 /nfs/dbraw/zinc/09/79/13/291097913.db2.gz PEXQCGSRPKQLDD-ZNMIVQPWSA-N 1 1 395.529 -0.807 40 0 biogenic,in-vitro GBABMO CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(C)CC3)[N@@H+]2C1 ZINC000015708599 519712480 /nfs/dbraw/zinc/71/24/80/519712480.db2.gz UNTUHHDKQRTRRF-XHSDSOJGSA-N 1 1 394.520 -0.811 40 0 biogenic,in-vitro GBABMO CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(C)CC3)[N@H+]2C1 ZINC000015708599 519712478 /nfs/dbraw/zinc/71/24/78/519712478.db2.gz UNTUHHDKQRTRRF-XHSDSOJGSA-N 1 1 394.520 -0.811 40 0 biogenic,in-vitro GBABMO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCOC)C[N@H+]21 ZINC000015708655 520467276 /nfs/dbraw/zinc/46/72/76/520467276.db2.gz IUBCZFPQJJTYIH-ZNMIVQPWSA-N 1 1 399.561 -0.313 40 0 biogenic,in-vitro GBABMO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCOC)C[N@@H+]21 ZINC000015708655 520467272 /nfs/dbraw/zinc/46/72/72/520467272.db2.gz IUBCZFPQJJTYIH-ZNMIVQPWSA-N 1 1 399.561 -0.313 40 0 biogenic,in-vitro GBABMO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@@H](C)O)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000016022036 570308541 /nfs/dbraw/zinc/30/85/41/570308541.db2.gz BGYYNXORXNANIB-PLDRTOJQSA-N 1 1 391.399 -0.037 40 0 GBABMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@@H](C)O)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000016022106 210184017 /nfs/dbraw/zinc/18/40/17/210184017.db2.gz DIQKBRZOZFXDEA-PENAAAJCSA-N 1 1 377.372 -0.427 40 0 GBABMO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 ZINC000016022267 221355153 /nfs/dbraw/zinc/35/51/53/221355153.db2.gz CJRJKVFAPVPGOC-QLNBYLSMSA-N 1 1 387.436 -0.003 40 0 GBABMO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 ZINC000016022269 207070763 /nfs/dbraw/zinc/07/07/63/207070763.db2.gz CJRJKVFAPVPGOC-IFGOHXFYSA-N 1 1 387.436 -0.003 40 0 GBABMO C[C@@H](O)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000016026491 221355375 /nfs/dbraw/zinc/35/53/75/221355375.db2.gz KUMWGWASVPOGJW-UYUYAQSDSA-N 1 1 385.420 -0.033 40 0 GBABMO C[C@@H](O)[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]21 ZINC000016026494 221354637 /nfs/dbraw/zinc/35/46/37/221354637.db2.gz KUMWGWASVPOGJW-NOALOWDQSA-N 1 1 385.420 -0.033 40 0 GBABMO C[C@H](O)[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]21 ZINC000016026495 207071751 /nfs/dbraw/zinc/07/17/51/207071751.db2.gz KUMWGWASVPOGJW-JPLIPDDXSA-N 1 1 385.420 -0.033 40 0 GBABMO CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[NH+](C)CC3)=C2)c1C ZINC000019523892 207129505 /nfs/dbraw/zinc/12/95/05/207129505.db2.gz ILSUUEPHNOIDOJ-UHFFFAOYSA-N 1 1 380.474 -0.151 40 0 GBABMO CC[NH+]1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1 ZINC000019527874 570928310 /nfs/dbraw/zinc/92/83/10/570928310.db2.gz HCRROIABCMAACA-UHFFFAOYSA-N 1 1 380.474 -0.773 40 0 GBABMO CN(Cc1ccc([C@H]2C[N@@H+](C)C[C@@H]2C(N)=O)cc1)S(=O)(=O)N1CCOCC1 ZINC000019698749 571031105 /nfs/dbraw/zinc/03/11/05/571031105.db2.gz XRJLHTSYLAHSSI-SJORKVTESA-N 1 1 396.513 -0.174 40 0 GBABMO CN(C)S(=O)(=O)NCC(=O)N1CCC[C@@H](c2cc(C[NH+](C)C)n(C)n2)C1 ZINC000019709013 210284445 /nfs/dbraw/zinc/28/44/45/210284445.db2.gz OVRCYSFVZKSUMF-CYBMUJFWSA-N 1 1 386.522 -0.416 40 0 GBABMO CN(C)S(=O)(=O)NCC(=O)N1CCC[C@H](c2cc(C[NH+](C)C)n(C)n2)C1 ZINC000019709014 571033483 /nfs/dbraw/zinc/03/34/83/571033483.db2.gz OVRCYSFVZKSUMF-ZDUSSCGKSA-N 1 1 386.522 -0.416 40 0 GBABMO CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCC[NH+]2CCN(C)CC2)C1 ZINC000020040773 530077516 /nfs/dbraw/zinc/07/75/16/530077516.db2.gz FLTDPKBBWNEPRR-OAHLLOKOSA-N 1 1 375.539 -0.742 40 0 GBABMO CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCC[NH+]2CCN(C)CC2)C1 ZINC000020040776 530077621 /nfs/dbraw/zinc/07/76/21/530077621.db2.gz FLTDPKBBWNEPRR-HNNXBMFYSA-N 1 1 375.539 -0.742 40 0 GBABMO COc1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCC(C(N)=O)CC3)[C@H]2O)cc1 ZINC000020463880 560092865 /nfs/dbraw/zinc/09/28/65/560092865.db2.gz GRMXINZTMXDWTK-YFYQMDMQSA-N 1 1 391.468 -0.165 40 0 biogenic,in-vitro GBABMO COc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(C(N)=O)CC2)[C@H]1O ZINC000020463905 560092921 /nfs/dbraw/zinc/09/29/21/560092921.db2.gz OTJXQFMBNPAKPM-YFYQMDMQSA-N 1 1 391.468 -0.165 40 0 biogenic,in-vitro GBABMO COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CC[NH+](C)CC2)cc1 ZINC000020465131 575367341 /nfs/dbraw/zinc/36/73/41/575367341.db2.gz AGZOVYQFQNLZOR-VSZNYVQBSA-N 1 1 379.457 -0.838 40 0 biogenic,in-vitro GBABMO COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CC[NH+](C)CC2)c1 ZINC000020465174 575367386 /nfs/dbraw/zinc/36/73/86/575367386.db2.gz ZLVLAXIBJQTNPO-VSZNYVQBSA-N 1 1 394.472 -0.447 40 0 biogenic,in-vitro GBABMO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@H+]1CCc2ccccc2C1)N1CCOCC1 ZINC000020465210 575367477 /nfs/dbraw/zinc/36/74/77/575367477.db2.gz GYLZZBMVPKKJFD-YDZRNGNQSA-N 1 1 391.468 -0.424 40 0 biogenic,in-vitro GBABMO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1)N1CCOCC1 ZINC000020465210 575367474 /nfs/dbraw/zinc/36/74/74/575367474.db2.gz GYLZZBMVPKKJFD-YDZRNGNQSA-N 1 1 391.468 -0.424 40 0 biogenic,in-vitro GBABMO NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1C[NH2+]CCN1C(=O)N1CCOCC1 ZINC000020504965 560093634 /nfs/dbraw/zinc/09/36/34/560093634.db2.gz HNTBQUTUVVRPPK-JKSUJKDBSA-N 1 1 395.504 -0.347 40 0 biogenic,in-vitro GBABMO Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CC[NH+](C)CC1 ZINC000020638886 210355959 /nfs/dbraw/zinc/35/59/59/210355959.db2.gz IJYXKTRMIAXSFS-KRWDZBQOSA-N 1 1 387.484 -0.102 40 0 GBABMO Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CC[NH+](C)CC1 ZINC000020638890 210356184 /nfs/dbraw/zinc/35/61/84/210356184.db2.gz IJYXKTRMIAXSFS-QGZVFWFLSA-N 1 1 387.484 -0.102 40 0 GBABMO NC(=O)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]21 ZINC000020758694 570279585 /nfs/dbraw/zinc/27/95/85/570279585.db2.gz PKCGZXQZMLKZHO-WLSVTFSOSA-N 1 1 398.419 -0.539 40 0 GBABMO COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CC[NH+](C)CC3)[C@H]2O)cc1 ZINC000022922175 560091985 /nfs/dbraw/zinc/09/19/85/560091985.db2.gz VHCMTQOGZIGSED-HSFUPAIVSA-N 1 1 392.456 -0.083 40 0 biogenic,in-vitro GBABMO COc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CC[NH+](C)CC3)[C@H]2O)c1 ZINC000022922202 560091977 /nfs/dbraw/zinc/09/19/77/560091977.db2.gz SPWYVAPVDSOASV-HSFUPAIVSA-N 1 1 392.456 -0.083 40 0 biogenic,in-vitro GBABMO C[N@H+]1[C@@H]2CCN(Cc3ncc[nH]3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1 ZINC000022923301 560092005 /nfs/dbraw/zinc/09/20/05/560092005.db2.gz XYJQPRITTJVREG-DAYGRLMNSA-N 1 1 390.488 -0.578 40 0 biogenic,in-vitro GBABMO CN1CC[NH+](CCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000022934625 570338199 /nfs/dbraw/zinc/33/81/99/570338199.db2.gz ONALZKATBXJPIL-UHFFFAOYSA-N 1 1 380.470 -0.415 40 0 GBABMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000027046533 570491419 /nfs/dbraw/zinc/49/14/19/570491419.db2.gz PKCGZXQZMLKZHO-CLSZXSARSA-N 1 1 398.419 -0.539 40 0 GBABMO C(CN1CCOCC1)Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000028218658 212108896 /nfs/dbraw/zinc/10/88/96/212108896.db2.gz MFIFSQRWUFFTRV-UHFFFAOYSA-N 1 1 379.465 -0.711 40 0 GBABMO CN1CC[NH+](CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)CC1 ZINC000030856405 570498845 /nfs/dbraw/zinc/49/88/45/570498845.db2.gz OMWNQMZVTBKBCK-KRWDZBQOSA-N 1 1 396.513 -0.033 40 0 GBABMO CN1CC[NH+](CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)CC1 ZINC000030856412 570498800 /nfs/dbraw/zinc/49/88/00/570498800.db2.gz OMWNQMZVTBKBCK-QGZVFWFLSA-N 1 1 396.513 -0.033 40 0 GBABMO O=C(NCCCN1CCCC1=O)c1cccnc1N1CC[NH+](CCO)CC1 ZINC000057744951 136154020 /nfs/dbraw/zinc/15/40/20/136154020.db2.gz KMWPYFCGZUTFKC-UHFFFAOYSA-N 1 1 375.473 -0.062 40 0 GBABMO NC(=O)C[C@@H]([NH3+])C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1 ZINC000057773686 570703290 /nfs/dbraw/zinc/70/32/90/570703290.db2.gz FIHFUMKEEZWYOY-OAHLLOKOSA-N 1 1 386.456 -0.264 40 0 GBABMO NC(=O)C[C@H]([NH3+])C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1 ZINC000057773689 222036609 /nfs/dbraw/zinc/03/66/09/222036609.db2.gz FIHFUMKEEZWYOY-HNNXBMFYSA-N 1 1 386.456 -0.264 40 0 GBABMO C[NH+](C)CCNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21 ZINC000096251005 208296287 /nfs/dbraw/zinc/29/62/87/208296287.db2.gz IZQNMXNHAKPMSW-BFHYXJOUSA-N 1 1 385.465 -0.467 40 0 GBABMO COCC[N@H+]1CC2(CCN(S(=O)(=O)N(C)C)CC2)[C@@]2(CCN(C)C2=O)C1 ZINC000096262582 211327381 /nfs/dbraw/zinc/32/73/81/211327381.db2.gz SOZUJRPHBQFWOG-KRWDZBQOSA-N 1 1 388.534 -0.315 40 0 GBABMO COCC[N@H+]1CC2(CCN(S(=O)(=O)N(C)C)CC2)[C@]2(CCN(C)C2=O)C1 ZINC000096262583 570226683 /nfs/dbraw/zinc/22/66/83/570226683.db2.gz SOZUJRPHBQFWOG-QGZVFWFLSA-N 1 1 388.534 -0.315 40 0 GBABMO NC(=O)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000103515135 570725846 /nfs/dbraw/zinc/72/58/46/570725846.db2.gz PKCGZXQZMLKZHO-GNQCUSAESA-N 1 1 398.419 -0.539 40 0 GBABMO COCCN1C(=O)[C@H]2[C@@H](CC(N)=O)[NH2+][C@]3(c4cc(F)ccc4NC3=O)[C@@H]2C1=O ZINC000103515691 570295524 /nfs/dbraw/zinc/29/55/24/570295524.db2.gz WJAWSOJHTWSPNI-ZLJVHPLZSA-N 1 1 390.371 -0.932 40 0 GBABMO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@H](C)O)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000105351374 231017302 /nfs/dbraw/zinc/01/73/02/231017302.db2.gz BGYYNXORXNANIB-FMAVKZBASA-N 1 1 391.399 -0.037 40 0 GBABMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@H](C)O)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000105351535 570304630 /nfs/dbraw/zinc/30/46/30/570304630.db2.gz DIQKBRZOZFXDEA-LPRHKYBASA-N 1 1 377.372 -0.427 40 0 GBABMO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@H]([C@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 ZINC000105351930 222505875 /nfs/dbraw/zinc/50/58/75/222505875.db2.gz CJRJKVFAPVPGOC-WIHXCHPFSA-N 1 1 387.436 -0.003 40 0 GBABMO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@@H]([C@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 ZINC000105351939 570304545 /nfs/dbraw/zinc/30/45/45/570304545.db2.gz CJRJKVFAPVPGOC-YFMZZAKFSA-N 1 1 387.436 -0.003 40 0 GBABMO Cn1c2ncn(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2c(=O)n(C)c1=O ZINC000135661956 570471134 /nfs/dbraw/zinc/47/11/34/570471134.db2.gz RGFYJVPOOIFGSG-QWHCGFSZSA-N 1 1 382.424 -0.328 40 0 GBABMO O=C(NC1=CNN/C1=C1\N=c2ccc(C[NH+]3CCOCC3)cc2=N1)NC1CC1 ZINC000136047369 570461841 /nfs/dbraw/zinc/46/18/41/570461841.db2.gz VRXXZJLHPWWXIX-ISLYRVAYSA-N 1 1 381.440 -0.649 40 0 in-vitro GBABMO CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCN(C(C)=O)CC3)C2)C1=O ZINC000225384309 211893436 /nfs/dbraw/zinc/89/34/36/211893436.db2.gz DULNCHWLAGNNNM-SJORKVTESA-N 1 1 392.500 -0.344 40 0 biogenic,in-vitro GBABMO O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cnc[nH]3)C2)C(=O)N1Cc1ccccc1 ZINC000225386610 560043990 /nfs/dbraw/zinc/04/39/90/560043990.db2.gz IRNJHGATHYMMKH-SJORKVTESA-N 1 1 381.436 -0.032 40 0 biogenic,in-vitro GBABMO COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3Cc4ccccc4C3)C2)C1=O ZINC000225387634 560044001 /nfs/dbraw/zinc/04/40/01/560044001.db2.gz RXARIXFGNUFQCN-SJORKVTESA-N 1 1 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ZINC000575421012 530300732 /nfs/dbraw/zinc/30/07/32/530300732.db2.gz HJYLRYHMECUJQZ-VXGBXAGGSA-N 1 1 378.472 -0.971 40 0 GBABMO Cc1cc(C)c(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)cc1C ZINC000575421692 530300691 /nfs/dbraw/zinc/30/06/91/530300691.db2.gz LELPUPJFZFZWBC-KBPBESRZSA-N 1 1 376.500 -0.362 40 0 GBABMO Cc1cc(C)c(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C ZINC000575421693 530300552 /nfs/dbraw/zinc/30/05/52/530300552.db2.gz LELPUPJFZFZWBC-KGLIPLIRSA-N 1 1 376.500 -0.362 40 0 GBABMO Cc1cc(C)c(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@H]2O)cc1C ZINC000575421694 530300715 /nfs/dbraw/zinc/30/07/15/530300715.db2.gz LELPUPJFZFZWBC-UONOGXRCSA-N 1 1 376.500 -0.362 40 0 GBABMO Cc1cc(C)c(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)cc1C ZINC000575421695 530300743 /nfs/dbraw/zinc/30/07/43/530300743.db2.gz LELPUPJFZFZWBC-ZIAGYGMSSA-N 1 1 376.500 -0.362 40 0 GBABMO O=S(=O)(NCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O)c1ccc2ccccc2c1 ZINC000575425070 530301115 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COCC[NH+]1CCN(C[C@]2(O)CN(C(=O)CCc3ccccc3)C[C@H]2O)CC1 ZINC000585291123 570259746 /nfs/dbraw/zinc/25/97/46/570259746.db2.gz KZAFWXHLKHKWLN-CTNGQTDRSA-N 1 1 391.512 -0.183 40 0 GBABMO Cc1cc(C[N@H+](C)C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)[nH]n1 ZINC000585291308 570259925 /nfs/dbraw/zinc/25/99/25/570259925.db2.gz NGBBGHQKVLWJRC-SJORKVTESA-N 1 1 380.470 -0.054 40 0 GBABMO Cc1cc(C[N@@H+](C)C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)[nH]n1 ZINC000585291308 570259922 /nfs/dbraw/zinc/25/99/22/570259922.db2.gz NGBBGHQKVLWJRC-SJORKVTESA-N 1 1 380.470 -0.054 40 0 GBABMO COCC[NH+]1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1 ZINC000585291638 570260269 /nfs/dbraw/zinc/26/02/69/570260269.db2.gz SUCIYIHOUHCZDJ-MSOLQXFVSA-N 1 1 399.513 -0.953 40 0 GBABMO Cc1nccn1CC[N@H+](C)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585292208 570261581 /nfs/dbraw/zinc/26/15/81/570261581.db2.gz YKBKEOIHKYWWRN-MSOLQXFVSA-N 1 1 394.497 -0.080 40 0 GBABMO COCC(=O)N1C[C@@H]2COCCN2C2(C[NH+](C3CCN(C(C)=O)CC3)C2)C1 ZINC000604381822 570352553 /nfs/dbraw/zinc/35/25/53/570352553.db2.gz QBNSDZAFMOBGMO-QGZVFWFLSA-N 1 1 380.489 -0.759 40 0 biogenic,in-vitro GBABMO CC(=O)N1CCC([NH+]2CC3(C2)CN(S(C)(=O)=O)C[C@@H]2COCCN23)CC1 ZINC000604382613 570353621 /nfs/dbraw/zinc/35/36/21/570353621.db2.gz URVLGDNMTUEBIC-MRXNPFEDSA-N 1 1 386.518 -0.972 40 0 biogenic,in-vitro GBABMO