smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CN1C(=O)C(=CNCCCN2CC[NH+](C)CC2)C(=O)NC1=S ZINC000029003323 660089805 /nfs/dbraw/zinc/08/98/05/660089805.db2.gz REDMFAJXSQXRCT-KAMYIIQDSA-N 1 2 367.519 -0.003 20 10 FBCDLO CNC(=O)C[N@@H+](C)CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000051739691 484060428 /nfs/dbraw/zinc/06/04/28/484060428.db2.gz QXLUHXUUXACMLJ-UHFFFAOYSA-N 1 2 352.410 -0.044 20 10 FBCDLO CNC(=O)C[N@H+](C)CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000051739691 484060423 /nfs/dbraw/zinc/06/04/23/484060423.db2.gz QXLUHXUUXACMLJ-UHFFFAOYSA-N 1 2 352.410 -0.044 20 10 FBCDLO CN(C)c1ccc(CNC(=O)CN(C)C[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000083245712 483762190 /nfs/dbraw/zinc/76/21/90/483762190.db2.gz MOOXRJCQUUFCHE-SFHVURJKSA-N 1 2 364.490 -0.006 20 10 FBCDLO CN(C)c1ccc(CNC(=O)CN(C)C[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000083245713 483762507 /nfs/dbraw/zinc/76/25/07/483762507.db2.gz MOOXRJCQUUFCHE-GOSISDBHSA-N 1 2 364.490 -0.006 20 10 FBCDLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)C3)CC2)cc1F ZINC000084866369 483766149 /nfs/dbraw/zinc/76/61/49/483766149.db2.gz QXMFDSIRIWAWLP-UHFFFAOYSA-N 1 2 350.394 -0.085 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)cc1 ZINC000116888436 483876288 /nfs/dbraw/zinc/87/62/88/483876288.db2.gz IKTGDWLMZWBIKC-AWEZNQCLSA-N 1 2 354.476 -0.008 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)cc1 ZINC000116888436 483876287 /nfs/dbraw/zinc/87/62/87/483876287.db2.gz IKTGDWLMZWBIKC-AWEZNQCLSA-N 1 2 354.476 -0.008 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)cc1 ZINC000116888437 483876160 /nfs/dbraw/zinc/87/61/60/483876160.db2.gz IKTGDWLMZWBIKC-CQSZACIVSA-N 1 2 354.476 -0.008 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)cc1 ZINC000116888437 483876158 /nfs/dbraw/zinc/87/61/58/483876158.db2.gz IKTGDWLMZWBIKC-CQSZACIVSA-N 1 2 354.476 -0.008 20 10 FBCDLO CNS(=O)(=O)[C@@H]1CC[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000155847279 483908035 /nfs/dbraw/zinc/90/80/35/483908035.db2.gz CCUFCXRTUTUBCG-OAHLLOKOSA-N 1 2 354.476 -0.008 20 10 FBCDLO CNS(=O)(=O)[C@@H]1CC[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000155847279 483908032 /nfs/dbraw/zinc/90/80/32/483908032.db2.gz CCUFCXRTUTUBCG-OAHLLOKOSA-N 1 2 354.476 -0.008 20 10 FBCDLO CNS(=O)(=O)[C@H]1CC[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000155847387 483907874 /nfs/dbraw/zinc/90/78/74/483907874.db2.gz CCUFCXRTUTUBCG-HNNXBMFYSA-N 1 2 354.476 -0.008 20 10 FBCDLO CNS(=O)(=O)[C@H]1CC[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000155847387 483907870 /nfs/dbraw/zinc/90/78/70/483907870.db2.gz CCUFCXRTUTUBCG-HNNXBMFYSA-N 1 2 354.476 -0.008 20 10 FBCDLO O=C(CN1CC[NH2+]CC1=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000237684335 658913334 /nfs/dbraw/zinc/91/33/34/658913334.db2.gz QAZBUNGSAGITMI-UHFFFAOYSA-N 1 2 350.394 -0.290 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(CN1CC[NH+](CC(N)=O)CC1)cc2=O ZINC000264653308 484325945 /nfs/dbraw/zinc/32/59/45/484325945.db2.gz XLBVGLARRLKMGL-UHFFFAOYSA-N 1 2 362.390 -0.786 20 10 FBCDLO O=[N+]([O-])c1ccc(O)c(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC000265205699 484357246 /nfs/dbraw/zinc/35/72/46/484357246.db2.gz CDEFYKNOPMFQDJ-KBPBESRZSA-N 1 2 371.415 -0.112 20 10 FBCDLO O=[N+]([O-])c1ccc(O)c(C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC000265205702 484357328 /nfs/dbraw/zinc/35/73/28/484357328.db2.gz CDEFYKNOPMFQDJ-KGLIPLIRSA-N 1 2 371.415 -0.112 20 10 FBCDLO O=[N+]([O-])c1ccc(O)c(C[NH2+][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC000265205705 484357071 /nfs/dbraw/zinc/35/70/71/484357071.db2.gz CDEFYKNOPMFQDJ-UONOGXRCSA-N 1 2 371.415 -0.112 20 10 FBCDLO O=[N+]([O-])c1ccc(O)c(C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC000265205708 484357706 /nfs/dbraw/zinc/35/77/06/484357706.db2.gz CDEFYKNOPMFQDJ-ZIAGYGMSSA-N 1 2 371.415 -0.112 20 10 FBCDLO COCCN1C(=O)C(=CNNc2nc(OC)cc(C)[nH+]2)C(=O)NC1=S ZINC000267014378 484436143 /nfs/dbraw/zinc/43/61/43/484436143.db2.gz FJGYULAWRVNZPL-CLFYSBASSA-N 1 2 366.403 -0.516 20 10 FBCDLO C[N@@H+](CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O ZINC000267353966 484448160 /nfs/dbraw/zinc/44/81/60/484448160.db2.gz GMALUEHJSDFATP-GFCCVEGCSA-N 1 2 355.416 -0.163 20 10 FBCDLO C[N@H+](CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O ZINC000267353966 484448153 /nfs/dbraw/zinc/44/81/53/484448153.db2.gz GMALUEHJSDFATP-GFCCVEGCSA-N 1 2 355.416 -0.163 20 10 FBCDLO CNS(=O)(=O)CC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000267562828 484458539 /nfs/dbraw/zinc/45/85/39/484458539.db2.gz FSUPHCKHZATQMZ-UHFFFAOYSA-N 1 2 370.475 -0.517 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCN3C(=O)NC[C@@H]3C1)cc2=O ZINC000267862129 484477389 /nfs/dbraw/zinc/47/73/89/484477389.db2.gz YJFNRMYGOQNOCR-LLVKDONJSA-N 1 2 360.374 -0.179 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCN3C(=O)NC[C@@H]3C1)cc2=O ZINC000267862129 484477385 /nfs/dbraw/zinc/47/73/85/484477385.db2.gz YJFNRMYGOQNOCR-LLVKDONJSA-N 1 2 360.374 -0.179 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCN3C(=O)NC[C@H]3C1)cc2=O ZINC000267862134 484476765 /nfs/dbraw/zinc/47/67/65/484476765.db2.gz YJFNRMYGOQNOCR-NSHDSACASA-N 1 2 360.374 -0.179 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCN3C(=O)NC[C@H]3C1)cc2=O ZINC000267862134 484476761 /nfs/dbraw/zinc/47/67/61/484476761.db2.gz YJFNRMYGOQNOCR-NSHDSACASA-N 1 2 360.374 -0.179 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1)cc2=O ZINC000268487808 483424275 /nfs/dbraw/zinc/42/42/75/483424275.db2.gz UHKFAGZAMJGPEU-BXKDBHETSA-N 1 2 363.374 -0.314 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1)cc2=O ZINC000268487808 483424266 /nfs/dbraw/zinc/42/42/66/483424266.db2.gz UHKFAGZAMJGPEU-BXKDBHETSA-N 1 2 363.374 -0.314 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1C[C@@H](C)O[C@H](C(N)=O)C1)cc2=O ZINC000268487816 483424309 /nfs/dbraw/zinc/42/43/09/483424309.db2.gz UHKFAGZAMJGPEU-SKDRFNHKSA-N 1 2 363.374 -0.314 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1C[C@@H](C)O[C@H](C(N)=O)C1)cc2=O ZINC000268487816 483424302 /nfs/dbraw/zinc/42/43/02/483424302.db2.gz UHKFAGZAMJGPEU-SKDRFNHKSA-N 1 2 363.374 -0.314 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](CCOC)[C@@H](C)C(N)=O)cc2=O ZINC000269473372 483463221 /nfs/dbraw/zinc/46/32/21/483463221.db2.gz UZZXWAJMFHQEOP-JTQLQIEISA-N 1 2 365.390 -0.066 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](CCOC)[C@@H](C)C(N)=O)cc2=O ZINC000269473372 483463219 /nfs/dbraw/zinc/46/32/19/483463219.db2.gz UZZXWAJMFHQEOP-JTQLQIEISA-N 1 2 365.390 -0.066 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](CCOC)[C@H](C)C(N)=O)cc2=O ZINC000269473375 483463377 /nfs/dbraw/zinc/46/33/77/483463377.db2.gz UZZXWAJMFHQEOP-SNVBAGLBSA-N 1 2 365.390 -0.066 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](CCOC)[C@H](C)C(N)=O)cc2=O ZINC000269473375 483463373 /nfs/dbraw/zinc/46/33/73/483463373.db2.gz UZZXWAJMFHQEOP-SNVBAGLBSA-N 1 2 365.390 -0.066 20 10 FBCDLO CS(=O)(=O)Nc1ccc(O)c(C(=O)NC[C@@H]2C[NH+]3CCN2CC3)c1 ZINC000269645191 483473387 /nfs/dbraw/zinc/47/33/87/483473387.db2.gz TZSSSLSWHCERCE-GFCCVEGCSA-N 1 2 354.432 -0.507 20 10 FBCDLO CS(=O)(=O)Nc1ccc(O)c(C(=O)NC[C@H]2C[NH+]3CCN2CC3)c1 ZINC000269645196 483473852 /nfs/dbraw/zinc/47/38/52/483473852.db2.gz TZSSSLSWHCERCE-LBPRGKRZSA-N 1 2 354.432 -0.507 20 10 FBCDLO CS(=O)(=O)Nc1ccc(O)c(C(=O)NCCC[N@H+]2CCNC(=O)C2)c1 ZINC000270823918 483522329 /nfs/dbraw/zinc/52/23/29/483522329.db2.gz ZTXJATCRILUHAX-UHFFFAOYSA-N 1 2 370.431 -0.685 20 10 FBCDLO CS(=O)(=O)Nc1ccc(O)c(C(=O)NCCC[N@@H+]2CCNC(=O)C2)c1 ZINC000270823918 483522327 /nfs/dbraw/zinc/52/23/27/483522327.db2.gz ZTXJATCRILUHAX-UHFFFAOYSA-N 1 2 370.431 -0.685 20 10 FBCDLO COc1cccc(C[NH+]2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1O ZINC000271048316 483532217 /nfs/dbraw/zinc/53/22/17/483532217.db2.gz SRJOBJHAVAKHOY-UHFFFAOYSA-N 1 2 363.414 -0.096 20 10 FBCDLO COc1ccc(O)c(C[NH+]2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1 ZINC000271838181 483564076 /nfs/dbraw/zinc/56/40/76/483564076.db2.gz SISDDEPXJOKIHX-UHFFFAOYSA-N 1 2 363.414 -0.096 20 10 FBCDLO O=C(NCc1ccc(O)c(O)c1)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000272293193 483577485 /nfs/dbraw/zinc/57/74/85/483577485.db2.gz HLAMCKQTDICNSG-AWEZNQCLSA-N 1 2 363.414 -0.105 20 10 FBCDLO O=C(NCc1ccc(O)c(O)c1)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000272293196 483576940 /nfs/dbraw/zinc/57/69/40/483576940.db2.gz HLAMCKQTDICNSG-CQSZACIVSA-N 1 2 363.414 -0.105 20 10 FBCDLO COCCN1C(=O)C(=CNNc2[nH+]ccnc2OC)C(=O)NC1=S ZINC000273923378 483630102 /nfs/dbraw/zinc/63/01/02/483630102.db2.gz JEDYGJZAXPHZLP-FPLPWBNLSA-N 1 2 352.376 -0.825 20 10 FBCDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1c(F)ccc(O)c1O ZINC000276549739 483677845 /nfs/dbraw/zinc/67/78/45/483677845.db2.gz KEGDITNHCFKTEI-LLVKDONJSA-N 1 2 367.377 -0.100 20 10 FBCDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1c(F)ccc(O)c1O ZINC000276549742 483677434 /nfs/dbraw/zinc/67/74/34/483677434.db2.gz KEGDITNHCFKTEI-NSHDSACASA-N 1 2 367.377 -0.100 20 10 FBCDLO O=C(C[NH+]1C[C@H](O)[C@@H](O)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000278601192 483681535 /nfs/dbraw/zinc/68/15/35/483681535.db2.gz DWLCAIQRRZHHNL-HOTGVXAUSA-N 1 2 353.394 -0.684 20 10 FBCDLO O=C(C[NH+]1C[C@@H](O)[C@H](O)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000278601197 483681728 /nfs/dbraw/zinc/68/17/28/483681728.db2.gz DWLCAIQRRZHHNL-HZPDHXFCSA-N 1 2 353.394 -0.684 20 10 FBCDLO O=C(C[N@H+]1C[C@@H](O)[C@@H](O)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000278601201 483681279 /nfs/dbraw/zinc/68/12/79/483681279.db2.gz DWLCAIQRRZHHNL-IYBDPMFKSA-N 1 2 353.394 -0.684 20 10 FBCDLO O=C(C[N@@H+]1C[C@@H](O)[C@@H](O)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000278601201 483681274 /nfs/dbraw/zinc/68/12/74/483681274.db2.gz DWLCAIQRRZHHNL-IYBDPMFKSA-N 1 2 353.394 -0.684 20 10 FBCDLO COc1c(O)c(C[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)ccc1[N+](=O)[O-] ZINC000278887973 483682693 /nfs/dbraw/zinc/68/26/93/483682693.db2.gz PCWVBLHKTFOGBL-JTQLQIEISA-N 1 2 350.331 -0.548 20 10 FBCDLO COc1c(O)c(C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)ccc1[N+](=O)[O-] ZINC000278887973 483682689 /nfs/dbraw/zinc/68/26/89/483682689.db2.gz PCWVBLHKTFOGBL-JTQLQIEISA-N 1 2 350.331 -0.548 20 10 FBCDLO COc1c(O)c(C[N@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000278887976 483682184 /nfs/dbraw/zinc/68/21/84/483682184.db2.gz PCWVBLHKTFOGBL-SNVBAGLBSA-N 1 2 350.331 -0.548 20 10 FBCDLO COc1c(O)c(C[N@@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000278887976 483682180 /nfs/dbraw/zinc/68/21/80/483682180.db2.gz PCWVBLHKTFOGBL-SNVBAGLBSA-N 1 2 350.331 -0.548 20 10 FBCDLO C[N@@H+](CC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@@H]1COC[C@H]1O ZINC000285837728 483724356 /nfs/dbraw/zinc/72/43/56/483724356.db2.gz HKWCXEQXPKORRR-IAGOWNOFSA-N 1 2 367.421 -0.030 20 10 FBCDLO C[N@H+](CC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@@H]1COC[C@H]1O ZINC000285837728 483724353 /nfs/dbraw/zinc/72/43/53/483724353.db2.gz HKWCXEQXPKORRR-IAGOWNOFSA-N 1 2 367.421 -0.030 20 10 FBCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)N(C)CCO)CC2)cc1 ZINC000285858629 483725105 /nfs/dbraw/zinc/72/51/05/483725105.db2.gz YQIYOMLXIYAPRG-UHFFFAOYSA-N 1 2 364.446 -0.616 20 10 FBCDLO COc1cc(O)c(C[NH+]2CCN(C(=O)Cn3cnnn3)CC2)cc1OC ZINC000289821698 483789671 /nfs/dbraw/zinc/78/96/71/483789671.db2.gz ODZZGTMPNODOME-UHFFFAOYSA-N 1 2 362.390 -0.260 20 10 FBCDLO O=C(C[N@@H+]1CCOC[C@@H](O)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000295504467 484084189 /nfs/dbraw/zinc/08/41/89/484084189.db2.gz HLTVOKUUMJPGFP-HNNXBMFYSA-N 1 2 367.421 -0.028 20 10 FBCDLO O=C(C[N@H+]1CCOC[C@@H](O)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000295504467 484084181 /nfs/dbraw/zinc/08/41/81/484084181.db2.gz HLTVOKUUMJPGFP-HNNXBMFYSA-N 1 2 367.421 -0.028 20 10 FBCDLO O=C(C[N@@H+]1CCOC[C@H](O)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000295504480 484084429 /nfs/dbraw/zinc/08/44/29/484084429.db2.gz HLTVOKUUMJPGFP-OAHLLOKOSA-N 1 2 367.421 -0.028 20 10 FBCDLO O=C(C[N@H+]1CCOC[C@H](O)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000295504480 484084422 /nfs/dbraw/zinc/08/44/22/484084422.db2.gz HLTVOKUUMJPGFP-OAHLLOKOSA-N 1 2 367.421 -0.028 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@H+]2CCCN(S(N)(=O)=O)CC2)cc1 ZINC000369186580 483938026 /nfs/dbraw/zinc/93/80/26/483938026.db2.gz DDEXNIUJMASWTR-UHFFFAOYSA-N 1 2 369.491 -0.420 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCCN(S(N)(=O)=O)CC2)cc1 ZINC000369186580 483938023 /nfs/dbraw/zinc/93/80/23/483938023.db2.gz DDEXNIUJMASWTR-UHFFFAOYSA-N 1 2 369.491 -0.420 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@H+]2CCN3C(=O)N(C)C(=O)[C@@H]3C2)cc1 ZINC000369474489 483964223 /nfs/dbraw/zinc/96/42/23/483964223.db2.gz ZDJHIPOUWUQXST-HNNXBMFYSA-N 1 2 359.430 -0.053 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCN3C(=O)N(C)C(=O)[C@@H]3C2)cc1 ZINC000369474489 483964215 /nfs/dbraw/zinc/96/42/15/483964215.db2.gz ZDJHIPOUWUQXST-HNNXBMFYSA-N 1 2 359.430 -0.053 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@H+]2CCN3C(=O)N(C)C(=O)[C@H]3C2)cc1 ZINC000369474490 483962866 /nfs/dbraw/zinc/96/28/66/483962866.db2.gz ZDJHIPOUWUQXST-OAHLLOKOSA-N 1 2 359.430 -0.053 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCN3C(=O)N(C)C(=O)[C@H]3C2)cc1 ZINC000369474490 483962860 /nfs/dbraw/zinc/96/28/60/483962860.db2.gz ZDJHIPOUWUQXST-OAHLLOKOSA-N 1 2 359.430 -0.053 20 10 FBCDLO CC(C)CN1C(=O)C(=CNCCCN2CC[NH+](C)CC2)C(=O)NC1=S ZINC000730971038 660142294 /nfs/dbraw/zinc/14/22/94/660142294.db2.gz REDMFAJXSQXRCT-SDNWHVSQSA-N 1 2 367.519 -0.003 20 10 FBCDLO CN(C)S(=O)(=O)N1CC[NH+](Cc2cc3c(cc2O)OC[C@@H]3O)CC1 ZINC000768440746 660756680 /nfs/dbraw/zinc/75/66/80/660756680.db2.gz GHBLTEUMWCXOEF-AWEZNQCLSA-N 1 2 357.432 -0.258 20 10 FBCDLO CN(C)S(=O)(=O)N1CC[NH+](Cc2cc3c(cc2O)OC[C@H]3O)CC1 ZINC000768440748 660756558 /nfs/dbraw/zinc/75/65/58/660756558.db2.gz GHBLTEUMWCXOEF-CQSZACIVSA-N 1 2 357.432 -0.258 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CC[C@H](S(N)(=O)=O)C1)cc2=O ZINC000769655910 660764809 /nfs/dbraw/zinc/76/48/09/660764809.db2.gz KDUWAJGPNIVPOV-JTQLQIEISA-N 1 2 369.403 -0.526 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CC[C@H](S(N)(=O)=O)C1)cc2=O ZINC000769655910 660764807 /nfs/dbraw/zinc/76/48/07/660764807.db2.gz KDUWAJGPNIVPOV-JTQLQIEISA-N 1 2 369.403 -0.526 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CC[C@@H](S(N)(=O)=O)C1)cc2=O ZINC000769655911 660764865 /nfs/dbraw/zinc/76/48/65/660764865.db2.gz KDUWAJGPNIVPOV-SNVBAGLBSA-N 1 2 369.403 -0.526 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CC[C@@H](S(N)(=O)=O)C1)cc2=O ZINC000769655911 660764864 /nfs/dbraw/zinc/76/48/64/660764864.db2.gz KDUWAJGPNIVPOV-SNVBAGLBSA-N 1 2 369.403 -0.526 20 10 FBCDLO C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC[N@H+]1CCO ZINC000779312106 660833711 /nfs/dbraw/zinc/83/37/11/660833711.db2.gz XAJZVXOQSKWUCZ-LLVKDONJSA-N 1 2 357.432 -0.098 20 10 FBCDLO C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC[N@@H+]1CCO ZINC000779312106 660833709 /nfs/dbraw/zinc/83/37/09/660833709.db2.gz XAJZVXOQSKWUCZ-LLVKDONJSA-N 1 2 357.432 -0.098 20 10 FBCDLO C[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC[N@H+]1CCO ZINC000779312107 660833957 /nfs/dbraw/zinc/83/39/57/660833957.db2.gz XAJZVXOQSKWUCZ-NSHDSACASA-N 1 2 357.432 -0.098 20 10 FBCDLO C[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC[N@@H+]1CCO ZINC000779312107 660833953 /nfs/dbraw/zinc/83/39/53/660833953.db2.gz XAJZVXOQSKWUCZ-NSHDSACASA-N 1 2 357.432 -0.098 20 10 FBCDLO COC(=O)CN(Cc1cc(Cl)ccc1O)C(=O)CN1CC[NH2+]CC1=O ZINC000843489761 661203927 /nfs/dbraw/zinc/20/39/27/661203927.db2.gz UBCCPVMPNWESMF-UHFFFAOYSA-N 1 2 369.805 -0.021 20 10 FBCDLO CN(C)c1ccc(CNC(=O)C[NH+]2CCC(NS(N)(=O)=O)CC2)cc1 ZINC000859958430 661381154 /nfs/dbraw/zinc/38/11/54/661381154.db2.gz TUGMGSNHTHUZHL-UHFFFAOYSA-N 1 2 369.491 -0.374 20 10 FBCDLO COc1c(O)c(C[NH2+]C2CN(S(=O)(=O)N(C)C)C2)ccc1[N+](=O)[O-] ZINC000862537382 661408566 /nfs/dbraw/zinc/40/85/66/661408566.db2.gz XIYXQVHAWCXPHG-UHFFFAOYSA-N 1 2 360.392 -0.111 20 10 FBCDLO O=S1(=O)NC[C@H]2C[N@@H+](Cc3ccc(N4CCOCC4)c(F)c3)CCN21 ZINC000897284696 659879841 /nfs/dbraw/zinc/87/98/41/659879841.db2.gz PPDJBQKKRVNDLA-AWEZNQCLSA-N 1 2 370.450 -0.004 20 10 FBCDLO O=S1(=O)NC[C@H]2C[N@H+](Cc3ccc(N4CCOCC4)c(F)c3)CCN21 ZINC000897284696 659879840 /nfs/dbraw/zinc/87/98/40/659879840.db2.gz PPDJBQKKRVNDLA-AWEZNQCLSA-N 1 2 370.450 -0.004 20 10 FBCDLO O=S1(=O)NC[C@@H]2C[N@@H+](Cc3ccc(N4CCOCC4)c(F)c3)CCN21 ZINC000897284698 659879893 /nfs/dbraw/zinc/87/98/93/659879893.db2.gz PPDJBQKKRVNDLA-CQSZACIVSA-N 1 2 370.450 -0.004 20 10 FBCDLO O=S1(=O)NC[C@@H]2C[N@H+](Cc3ccc(N4CCOCC4)c(F)c3)CCN21 ZINC000897284698 659879887 /nfs/dbraw/zinc/87/98/87/659879887.db2.gz PPDJBQKKRVNDLA-CQSZACIVSA-N 1 2 370.450 -0.004 20 10 FBCDLO CN1CCN(S(=O)(=O)N2CC[NH+](Cc3ccc(N)cc3)CC2)CC1 ZINC001120268800 843522719 /nfs/dbraw/zinc/52/27/19/843522719.db2.gz JMOXLNGYTCHOPI-UHFFFAOYSA-N 1 2 353.492 -0.121 20 10 FBCDLO COC(=O)[C@H](CCc1cn(C)c[nH+]1)NC(=O)CN1C(=O)CSC1=S ZINC001144853078 839895147 /nfs/dbraw/zinc/89/51/47/839895147.db2.gz QSZYOEQXVYCZTM-JTQLQIEISA-N 1 2 370.456 -0.129 20 10 FBCDLO COC(=O)[C@@H](Cc1c[nH+]cn1C)NC(=O)CN1C(=O)CSC1=S ZINC001144853191 839895268 /nfs/dbraw/zinc/89/52/68/839895268.db2.gz RDCYECBUNGVMEQ-SECBINFHSA-N 1 2 356.429 -0.519 20 10 FBCDLO COC(=O)[C@H](Cc1c[nH+]cn1C)NC(=O)CN1C(=O)CSC1=S ZINC001144853192 839895727 /nfs/dbraw/zinc/89/57/27/839895727.db2.gz RDCYECBUNGVMEQ-VIFPVBQESA-N 1 2 356.429 -0.519 20 10 FBCDLO CCOC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CN1C(=O)CSC1=S ZINC001144853197 839895194 /nfs/dbraw/zinc/89/51/94/839895194.db2.gz RGUYZFUKDUKFCM-VIFPVBQESA-N 1 2 356.429 -0.140 20 10 FBCDLO CCOC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CN1C(=O)CSC1=S ZINC001144853197 839895186 /nfs/dbraw/zinc/89/51/86/839895186.db2.gz RGUYZFUKDUKFCM-VIFPVBQESA-N 1 2 356.429 -0.140 20 10 FBCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)NC[C@@H](O)CO)cc12 ZINC001184362339 840476760 /nfs/dbraw/zinc/47/67/60/840476760.db2.gz QGJIJHCYXQRBMW-GFCCVEGCSA-N 1 2 350.371 -0.292 20 10 FBCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)NC[C@@H](O)CO)cc12 ZINC001184362339 840476756 /nfs/dbraw/zinc/47/67/56/840476756.db2.gz QGJIJHCYXQRBMW-GFCCVEGCSA-N 1 2 350.371 -0.292 20 10 FBCDLO CNC(=O)CN1CCO[C@H]2C[N@@H+](Cc3cc(O)c(O)c(OC)c3)C[C@H]21 ZINC001204348887 843968206 /nfs/dbraw/zinc/96/82/06/843968206.db2.gz QHGBCKRLILTXDU-DOMZBBRYSA-N 1 2 351.403 -0.263 20 10 FBCDLO CNC(=O)CN1CCO[C@H]2C[N@H+](Cc3cc(O)c(O)c(OC)c3)C[C@H]21 ZINC001204348887 843968202 /nfs/dbraw/zinc/96/82/02/843968202.db2.gz QHGBCKRLILTXDU-DOMZBBRYSA-N 1 2 351.403 -0.263 20 10 FBCDLO O=C(CN1C(=O)CSC1=S)N1CC2(C1)C[NH+](Cc1cn[nH]c1)C2 ZINC001269897607 836138931 /nfs/dbraw/zinc/13/89/31/836138931.db2.gz GOWAKCFQSGSJSN-UHFFFAOYSA-N 1 2 351.457 -0.086 20 10 FBCDLO COCCOC[N@H+]1C[C@@H]2CCN(C(=O)CN3C(=O)CSC3=S)[C@@H]2C1 ZINC001269897657 836138810 /nfs/dbraw/zinc/13/88/10/836138810.db2.gz HCEFTOZUCKWZQD-NWDGAFQWSA-N 1 2 373.500 0.000 20 10 FBCDLO COCCOC[N@@H+]1C[C@@H]2CCN(C(=O)CN3C(=O)CSC3=S)[C@@H]2C1 ZINC001269897657 836138809 /nfs/dbraw/zinc/13/88/09/836138809.db2.gz HCEFTOZUCKWZQD-NWDGAFQWSA-N 1 2 373.500 0.000 20 10 FBCDLO C[NH+](C)CCN1C(=O)COCC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2 ZINC001270741403 836231773 /nfs/dbraw/zinc/23/17/73/836231773.db2.gz ANYULZRMEQMREX-UHFFFAOYSA-N 1 2 350.375 -0.892 20 10 FBCDLO C[NH+](C)CCN1CC2(CN(C(=O)c3cc(O)[nH]c(=O)c3)C2)OCC1=O ZINC001270742045 836232238 /nfs/dbraw/zinc/23/22/38/836232238.db2.gz HATPJUOQCOOOOK-UHFFFAOYSA-N 1 2 350.375 -0.892 20 10 FBCDLO Cn1c[nH+]c([C@@H]2CN(C(=O)CN3C(=O)CSC3=S)C[C@H]2C(N)=O)c1 ZINC001271841800 836401468 /nfs/dbraw/zinc/40/14/68/836401468.db2.gz SZHLDAFCICIJBV-RKDXNWHRSA-N 1 2 367.456 -0.692 20 10 FBCDLO COc1cc(C[NH+]2CC3(C2)COCC(=O)N3C2COC2)c(O)cc1O ZINC001276707680 844439107 /nfs/dbraw/zinc/43/91/07/844439107.db2.gz BNDGRGOLQOORTP-UHFFFAOYSA-N 1 2 350.371 -0.082 20 10 FBCDLO CN(C)C(=O)C[N@H+]1C[C@@H]2COC[C@H](C1)N2Cc1c(O)cc(O)cc1O ZINC001278427929 846093822 /nfs/dbraw/zinc/09/38/22/846093822.db2.gz GKCBLAVHKWNDQO-TXEJJXNPSA-N 1 2 351.403 -0.223 20 10 FBCDLO CN(C)C(=O)C[N@@H+]1C[C@@H]2COC[C@H](C1)N2Cc1c(O)cc(O)cc1O ZINC001278427929 846093818 /nfs/dbraw/zinc/09/38/18/846093818.db2.gz GKCBLAVHKWNDQO-TXEJJXNPSA-N 1 2 351.403 -0.223 20 10 FBCDLO CN(C)S(=O)(=O)N1CCO[C@H]2C[N@@H+](Cc3ccc(O)c(O)c3)C[C@H]21 ZINC001279143062 846871593 /nfs/dbraw/zinc/87/15/93/846871593.db2.gz ZBTVLPFYEYJNKA-DOMZBBRYSA-N 1 2 357.432 -0.211 20 10 FBCDLO CN(C)S(=O)(=O)N1CCO[C@H]2C[N@H+](Cc3ccc(O)c(O)c3)C[C@H]21 ZINC001279143062 846871588 /nfs/dbraw/zinc/87/15/88/846871588.db2.gz ZBTVLPFYEYJNKA-DOMZBBRYSA-N 1 2 357.432 -0.211 20 10 FBCDLO CN(C)S(=O)(=O)N1CCO[C@H]2C[N@@H+](Cc3ccc(O)c(O)c3)C[C@@H]21 ZINC001279143063 846871281 /nfs/dbraw/zinc/87/12/81/846871281.db2.gz ZBTVLPFYEYJNKA-WFASDCNBSA-N 1 2 357.432 -0.211 20 10 FBCDLO CN(C)S(=O)(=O)N1CCO[C@H]2C[N@H+](Cc3ccc(O)c(O)c3)C[C@@H]21 ZINC001279143063 846871277 /nfs/dbraw/zinc/87/12/77/846871277.db2.gz ZBTVLPFYEYJNKA-WFASDCNBSA-N 1 2 357.432 -0.211 20 10 FBCDLO CN(C)S(=O)(=O)N1C[C@H]2C[N@@H+](Cc3ccc(O)cc3O)C[C@@H](C1)O2 ZINC001279226129 846888583 /nfs/dbraw/zinc/88/85/83/846888583.db2.gz WBDVPAHIEOJXEE-OKILXGFUSA-N 1 2 357.432 -0.211 20 10 FBCDLO CN(C)S(=O)(=O)N1C[C@H]2C[N@H+](Cc3ccc(O)cc3O)C[C@@H](C1)O2 ZINC001279226129 846888576 /nfs/dbraw/zinc/88/85/76/846888576.db2.gz WBDVPAHIEOJXEE-OKILXGFUSA-N 1 2 357.432 -0.211 20 10 FBCDLO CN(C)C(=O)C[N@H+]1C[C@@H]2COC[C@H](C1)N2Cc1cc(O)c(O)cc1O ZINC001279514907 846908440 /nfs/dbraw/zinc/90/84/40/846908440.db2.gz WMMSEPYBJXOOBM-BETUJISGSA-N 1 2 351.403 -0.223 20 10 FBCDLO CN(C)C(=O)C[N@@H+]1C[C@@H]2COC[C@H](C1)N2Cc1cc(O)c(O)cc1O ZINC001279514907 846908432 /nfs/dbraw/zinc/90/84/32/846908432.db2.gz WMMSEPYBJXOOBM-BETUJISGSA-N 1 2 351.403 -0.223 20 10 FBCDLO CN(C)C(=O)CN1C[C@@H]2C[N@H+](Cc3cc(O)c(O)cc3O)C[C@H](C1)O2 ZINC001279515087 846909058 /nfs/dbraw/zinc/90/90/58/846909058.db2.gz ZVQYVUBJIWWLFU-BETUJISGSA-N 1 2 351.403 -0.223 20 10 FBCDLO CN(C)C(=O)CN1C[C@@H]2C[N@@H+](Cc3cc(O)c(O)cc3O)C[C@H](C1)O2 ZINC001279515087 846909053 /nfs/dbraw/zinc/90/90/53/846909053.db2.gz ZVQYVUBJIWWLFU-BETUJISGSA-N 1 2 351.403 -0.223 20 10 FBCDLO CN(C)C(=O)C[N@H+]1C[C@@H]2COC[C@H](C1)N2Cc1cc(O)c(O)c(O)c1 ZINC001279681616 846920638 /nfs/dbraw/zinc/92/06/38/846920638.db2.gz DBJOVGAMACHMFN-BETUJISGSA-N 1 2 351.403 -0.223 20 10 FBCDLO CN(C)C(=O)C[N@@H+]1C[C@@H]2COC[C@H](C1)N2Cc1cc(O)c(O)c(O)c1 ZINC001279681616 846920625 /nfs/dbraw/zinc/92/06/25/846920625.db2.gz DBJOVGAMACHMFN-BETUJISGSA-N 1 2 351.403 -0.223 20 10 FBCDLO COc1c(O)c(C[N@H+]2CCN3[C@@H](CNS3(=O)=O)C2)ccc1[N+](=O)[O-] ZINC001308952023 848185236 /nfs/dbraw/zinc/18/52/36/848185236.db2.gz MSXVEDCJICSFCX-JTQLQIEISA-N 1 2 358.376 -0.357 20 10 FBCDLO COc1c(O)c(C[N@@H+]2CCN3[C@@H](CNS3(=O)=O)C2)ccc1[N+](=O)[O-] ZINC001308952023 848185231 /nfs/dbraw/zinc/18/52/31/848185231.db2.gz MSXVEDCJICSFCX-JTQLQIEISA-N 1 2 358.376 -0.357 20 10 FBCDLO COc1c(O)c(C[N@H+]2CCN3[C@H](CNS3(=O)=O)C2)ccc1[N+](=O)[O-] ZINC001308952028 848185201 /nfs/dbraw/zinc/18/52/01/848185201.db2.gz MSXVEDCJICSFCX-SNVBAGLBSA-N 1 2 358.376 -0.357 20 10 FBCDLO COc1c(O)c(C[N@@H+]2CCN3[C@H](CNS3(=O)=O)C2)ccc1[N+](=O)[O-] ZINC001308952028 848185199 /nfs/dbraw/zinc/18/51/99/848185199.db2.gz MSXVEDCJICSFCX-SNVBAGLBSA-N 1 2 358.376 -0.357 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)CCNS(C)(=O)=O)cc2=O ZINC001319329363 848447286 /nfs/dbraw/zinc/44/72/86/848447286.db2.gz YOPKZYPWRMHCPT-UHFFFAOYSA-N 1 2 371.419 -0.407 20 10 FBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)CCNS(C)(=O)=O)cc2=O ZINC001319329363 848447282 /nfs/dbraw/zinc/44/72/82/848447282.db2.gz YOPKZYPWRMHCPT-UHFFFAOYSA-N 1 2 371.419 -0.407 20 10 FBCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)N(C)OC)CC2)cc1 ZINC001322180465 848728001 /nfs/dbraw/zinc/72/80/01/848728001.db2.gz WOXDFCODZKLLQX-UHFFFAOYSA-N 1 2 350.419 -0.047 20 10 FBCDLO CN(C)c1ccc([C@@H](CNC(=O)[C@@H]2CNCCS2(=O)=O)[NH+](C)C)cc1 ZINC001341514307 851106988 /nfs/dbraw/zinc/10/69/88/851106988.db2.gz XIKKJKMXTGRKGP-CVEARBPZSA-N 1 2 368.503 -0.142 20 10 FBCDLO CN(C)c1ccc([C@H](CNC(=O)[C@@H]2CNCCS2(=O)=O)[NH+](C)C)cc1 ZINC001341514309 851107085 /nfs/dbraw/zinc/10/70/85/851107085.db2.gz XIKKJKMXTGRKGP-HOTGVXAUSA-N 1 2 368.503 -0.142 20 10 FBCDLO CN(C)c1ccc([C@@H](CNC(=O)[C@H]2CNCCS2(=O)=O)[NH+](C)C)cc1 ZINC001341514311 851106892 /nfs/dbraw/zinc/10/68/92/851106892.db2.gz XIKKJKMXTGRKGP-HZPDHXFCSA-N 1 2 368.503 -0.142 20 10 FBCDLO CN(C)c1ccc([C@H](CNC(=O)[C@H]2CNCCS2(=O)=O)[NH+](C)C)cc1 ZINC001341514312 851107168 /nfs/dbraw/zinc/10/71/68/851107168.db2.gz XIKKJKMXTGRKGP-JKSUJKDBSA-N 1 2 368.503 -0.142 20 10 FBCDLO