smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc([C@H](CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)N(C)C)cc1 ZINC000299749060 529723202 /nfs/dbraw/zinc/72/32/02/529723202.db2.gz IZWXRACUKWBERK-JYJNAYRXSA-N 1 3 305.422 0.691 50 0 DCAAHO CC[NH+]1CCC(NC(=O)CN[C@@H](C)Cn2cc(C)cn2)CC1 ZINC000072267517 396128375 /nfs/dbraw/zinc/12/83/75/396128375.db2.gz MVVYRLLOVGZNFX-AWEZNQCLSA-N 1 3 307.442 0.770 50 0 DCAAHO O=C(c1ccncc1)N1CCC(NC[C@]2(O)CCC[NH2+]C2)CC1 ZINC000072456950 191172860 /nfs/dbraw/zinc/17/28/60/191172860.db2.gz LVOFXCQUOCQYHW-KRWDZBQOSA-N 1 3 318.421 0.390 50 0 DCAAHO Cc1nc(CN)cc(N2CCC([N@@H+]3CCC[C@H](O)C3)CC2)n1 ZINC000067758735 396033404 /nfs/dbraw/zinc/03/34/04/396033404.db2.gz KKOXNRZUKOEKQB-HNNXBMFYSA-N 1 3 305.426 0.669 50 0 DCAAHO Cc1nc(CN)cc(N2CCC([N@H+]3CCC[C@H](O)C3)CC2)n1 ZINC000067758735 396033406 /nfs/dbraw/zinc/03/34/06/396033406.db2.gz KKOXNRZUKOEKQB-HNNXBMFYSA-N 1 3 305.426 0.669 50 0 DCAAHO CNCC(=O)N1CCC[C@@H](c2nccn2CCC[NH+](C)C)C1 ZINC000095511998 185376601 /nfs/dbraw/zinc/37/66/01/185376601.db2.gz GAJYUNFHGDNTMQ-CQSZACIVSA-N 1 3 307.442 0.760 50 0 DCAAHO CN1CCC(O)(C[NH2+][C@H]2CCC(=O)N(CC3CC3)CC2)CC1 ZINC000584886966 396632149 /nfs/dbraw/zinc/63/21/49/396632149.db2.gz RIOJKZKNZDRHEE-HNNXBMFYSA-N 1 3 309.454 0.824 50 0 DCAAHO CCN1CCC[C@@H]1CNC(=O)c1nnn(C2CC[NH2+]CC2)c1C ZINC000236834181 279314172 /nfs/dbraw/zinc/31/41/72/279314172.db2.gz HORPGWZCOBFLDO-CQSZACIVSA-N 1 3 320.441 0.725 50 0 DCAAHO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CN1CCCCCCC1 ZINC000067459410 662116674 /nfs/dbraw/zinc/11/66/74/662116674.db2.gz WQSOIVZLPPLDIJ-KBPBESRZSA-N 1 3 310.442 0.317 50 0 DCAAHO Nc1nc(NCCN2CCC(O)CC2)cc(C2CC([NH3+])C2)n1 ZINC000220222850 395848023 /nfs/dbraw/zinc/84/80/23/395848023.db2.gz LTEMDIMKIPCHLN-UHFFFAOYSA-N 1 3 306.414 0.132 50 0 DCAAHO C[N@@H+]1CC[C@@H]2CN(CCCN3C(=O)NC(C)(C)C3=O)C[C@@H]2C1 ZINC000585136782 396641288 /nfs/dbraw/zinc/64/12/88/396641288.db2.gz SGGPLMGXLFEQRN-OLZOCXBDSA-N 1 3 308.426 0.590 50 0 DCAAHO C[N@H+]1CC[C@@H]2CN(CCCN3C(=O)NC(C)(C)C3=O)C[C@@H]2C1 ZINC000585136782 396641293 /nfs/dbraw/zinc/64/12/93/396641293.db2.gz SGGPLMGXLFEQRN-OLZOCXBDSA-N 1 3 308.426 0.590 50 0 DCAAHO CN(C)[C@H]1CN(C(=O)c2ccc(OCCC[NH3+])cc2)C[C@@H]1O ZINC000299771248 416066387 /nfs/dbraw/zinc/06/63/87/416066387.db2.gz XIVPDACFMACJEN-GJZGRUSLSA-N 1 3 307.394 0.161 50 0 DCAAHO Cc1cncnc1C1CCN(C(=O)[C@@H](N)CCCC[NH3+])CC1 ZINC000299801622 416071494 /nfs/dbraw/zinc/07/14/94/416071494.db2.gz ZJOUGOPIZLXWSM-AWEZNQCLSA-N 1 3 305.426 0.947 50 0 DCAAHO CCN(CC)CCCNC1=[NH+][C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000002958802 279099585 /nfs/dbraw/zinc/09/95/85/279099585.db2.gz OYHMKDWDQAWHLY-GHMZBOCLSA-N 1 3 305.469 0.576 50 0 DCAAHO CN(C)C[C@H](O)COc1cccc(OC[C@@H](O)C[NH+](C)C)c1 ZINC000000358425 395680267 /nfs/dbraw/zinc/68/02/67/395680267.db2.gz ZFHISOYCJCHVCX-KBPBESRZSA-N 1 3 312.410 0.289 50 0 DCAAHO CCN(CC)Cc1cnc2c(C(=O)N3CC[C@@H]([NH3+])C3)cnn2c1 ZINC000067649169 415381057 /nfs/dbraw/zinc/38/10/57/415381057.db2.gz DPJVENHJVVOXGU-CYBMUJFWSA-N 1 3 316.409 0.744 50 0 DCAAHO C[C@@H]1C[NH2+]CCN1C(=O)c1ccc(CN2CCN(C)CC2)cc1 ZINC000125157112 525090530 /nfs/dbraw/zinc/09/05/30/525090530.db2.gz JCPMAAJHCRJURZ-OAHLLOKOSA-N 1 3 316.449 0.868 50 0 DCAAHO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CN1CCCCCCC1 ZINC000067713472 396032028 /nfs/dbraw/zinc/03/20/28/396032028.db2.gz WQSOIVZLPPLDIJ-KGLIPLIRSA-N 1 3 310.442 0.317 50 0 DCAAHO C[NH2+]CCN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21 ZINC000072429878 191162206 /nfs/dbraw/zinc/16/22/06/191162206.db2.gz HWDDBAGCBNDNBI-LSDHHAIUSA-N 1 3 305.426 0.452 50 0 DCAAHO N[C@@H](CCCC[NH3+])C(=O)N1CCN(c2ccccc2)C(=O)C1 ZINC000092045531 193147314 /nfs/dbraw/zinc/14/73/14/193147314.db2.gz LNYDFEBKOVNLPI-AWEZNQCLSA-N 1 3 304.394 0.318 50 0 DCAAHO CN(Cc1ccc2nsnc2c1)C(=O)C12CNCC1C[NH2+]C2 ZINC000065467123 184350182 /nfs/dbraw/zinc/35/01/82/184350182.db2.gz ZDGOFNYDVBRLQS-UHFFFAOYSA-N 1 3 317.418 0.459 50 0 DCAAHO Cc1ccc(C(=O)NC[C@@H](O)CN2CCCC2)cc1OCC[NH3+] ZINC000426622874 257245340 /nfs/dbraw/zinc/24/53/40/257245340.db2.gz BMPMBKAHROQBAF-OAHLLOKOSA-N 1 3 321.421 0.519 50 0 DCAAHO CC(C)(O)C[N@@H+]1CCC[C@@H](c2cc(N3CCNCC3)n[nH]2)C1 ZINC000662338707 418403012 /nfs/dbraw/zinc/40/30/12/418403012.db2.gz UHSMHFIMOSATDN-CYBMUJFWSA-N 1 3 307.442 0.770 50 0 DCAAHO CC(C)(O)C[N@H+]1CCC[C@@H](c2cc(N3CCNCC3)n[nH]2)C1 ZINC000662338707 418403013 /nfs/dbraw/zinc/40/30/13/418403013.db2.gz UHSMHFIMOSATDN-CYBMUJFWSA-N 1 3 307.442 0.770 50 0 DCAAHO CN1CCC(C(=O)N[C@@H]2CC[NH2+]C[C@H]2O)(c2ccccc2)CC1 ZINC000077378557 289872230 /nfs/dbraw/zinc/87/22/30/289872230.db2.gz BVVOPUXDJVNALW-HZPDHXFCSA-N 1 3 317.433 0.489 50 0 DCAAHO O=C(NCc1ccccc1CN1CCC(O)CC1)[C@H]1CC[NH2+]C1 ZINC000238153152 284007963 /nfs/dbraw/zinc/00/79/63/284007963.db2.gz KDAFLAVZEBTUGY-HNNXBMFYSA-N 1 3 317.433 0.869 50 0 DCAAHO CCN(CC)CC(=O)N1CCN(C(=O)C[NH+](CC)CC)CC1 ZINC000000190575 395679930 /nfs/dbraw/zinc/67/99/30/395679930.db2.gz ZCFCGNGILAVAOX-UHFFFAOYSA-N 1 3 312.458 0.341 50 0 DCAAHO [NH3+]C1CC(c2cc(NCCCN3CCC(O)CC3)ncn2)C1 ZINC000220221196 395847728 /nfs/dbraw/zinc/84/77/28/395847728.db2.gz MITPXVNRPPQYEM-UHFFFAOYSA-N 1 3 305.426 0.940 50 0 DCAAHO CC(C)C[N@H+]1CCc2nnc([C@@H]3CCN(CCO)C3)n2CC1 ZINC000257189512 396034727 /nfs/dbraw/zinc/03/47/27/396034727.db2.gz JBNZUYVZDAOJQQ-CQSZACIVSA-N 1 3 307.442 0.574 50 0 DCAAHO CC(C)C[N@@H+]1CCc2nnc([C@@H]3CCN(CCO)C3)n2CC1 ZINC000257189512 396034730 /nfs/dbraw/zinc/03/47/30/396034730.db2.gz JBNZUYVZDAOJQQ-CQSZACIVSA-N 1 3 307.442 0.574 50 0 DCAAHO COCCN(C)CCNC(=O)N1CCC[C@@H]2C[N@H+](C)CC[C@H]21 ZINC000095996322 415569258 /nfs/dbraw/zinc/56/92/58/415569258.db2.gz DUEQEMMRQUYRTO-HUUCEWRRSA-N 1 3 312.458 0.690 50 0 DCAAHO COCCN(C)CCNC(=O)N1CCC[C@@H]2C[N@@H+](C)CC[C@H]21 ZINC000095996322 415569265 /nfs/dbraw/zinc/56/92/65/415569265.db2.gz DUEQEMMRQUYRTO-HUUCEWRRSA-N 1 3 312.458 0.690 50 0 DCAAHO CN1CCc2[nH]nc(C(=O)N3CCC[C@H]([NH+](C)C)CC3)c2C1 ZINC000072148087 191054672 /nfs/dbraw/zinc/05/46/72/191054672.db2.gz PZBRAGHENZBSMC-LBPRGKRZSA-N 1 3 305.426 0.954 50 0 DCAAHO O=C(c1ccncc1)N1CCC(NC[C@@]2(O)CCC[NH2+]C2)CC1 ZINC000072456952 191172573 /nfs/dbraw/zinc/17/25/73/191172573.db2.gz LVOFXCQUOCQYHW-QGZVFWFLSA-N 1 3 318.421 0.390 50 0 DCAAHO CCC[C@H](C(=O)NCCNC(=O)[C@@H](CCC)[NH+](C)C)N(C)C ZINC000004530317 181120262 /nfs/dbraw/zinc/12/02/62/181120262.db2.gz VGQXBPYIYSSXJG-ZIAGYGMSSA-N 1 3 314.474 0.679 50 0 DCAAHO CC(C)[C@H](N)C(=O)N1CCN(CC[N@H+]2[C@H](C)CC[C@@H]2C)CC1 ZINC000236726031 395897105 /nfs/dbraw/zinc/89/71/05/395897105.db2.gz SUFRHHRTGXEEEU-XHSDSOJGSA-N 1 3 310.486 0.987 50 0 DCAAHO CC(C)[C@H](N)C(=O)N1CCN(CC[N@@H+]2[C@H](C)CC[C@@H]2C)CC1 ZINC000236726031 395897107 /nfs/dbraw/zinc/89/71/07/395897107.db2.gz SUFRHHRTGXEEEU-XHSDSOJGSA-N 1 3 310.486 0.987 50 0 DCAAHO COCCN1CCC[C@@H]1CNC(=O)N1CC[C@@H](N2CC=CC2)C1 ZINC000229841836 395876432 /nfs/dbraw/zinc/87/64/32/395876432.db2.gz COWAKUPMGRTIFD-HZPDHXFCSA-N 1 3 322.453 0.753 50 0 DCAAHO COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CC[C@@H](N2CC=CC2)C1 ZINC000229841836 395876435 /nfs/dbraw/zinc/87/64/35/395876435.db2.gz COWAKUPMGRTIFD-HZPDHXFCSA-N 1 3 322.453 0.753 50 0 DCAAHO COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CC[C@@H](N2CC=CC2)C1 ZINC000229841836 395876438 /nfs/dbraw/zinc/87/64/38/395876438.db2.gz COWAKUPMGRTIFD-HZPDHXFCSA-N 1 3 322.453 0.753 50 0 DCAAHO CCS(=O)(=O)NC[C@@H](C)NCCNc1cc[nH+]cc1C ZINC000823412744 758246111 /nfs/dbraw/zinc/24/61/11/758246111.db2.gz PHIJJYNMLCKZAZ-GFCCVEGCSA-N 1 3 300.428 0.141 50 0 DCAAHO Cc1cc(N2CCN(CCc3nccn3C)CC2)nc(N)[nH+]1 ZINC000825149727 758798018 /nfs/dbraw/zinc/79/80/18/758798018.db2.gz VHXKRCDZOIUBRL-UHFFFAOYSA-N 1 3 301.398 0.465 50 0 DCAAHO [NH3+]C[C@@H]1CN(C[C@H](O)Cn2cccn2)C[C@H]1c1ccccc1 ZINC000864096505 775754180 /nfs/dbraw/zinc/75/41/80/775754180.db2.gz BPTGOZPZSPPZAB-IKGGRYGDSA-N 1 3 300.406 0.918 50 0 DCAAHO COCC[N@@H+]1CCC[C@H]1CNC(=O)N1CC[C@H](N2CC=CC2)C1 ZINC000101387991 285034507 /nfs/dbraw/zinc/03/45/07/285034507.db2.gz COWAKUPMGRTIFD-HOTGVXAUSA-N 1 3 322.453 0.753 50 0 DCAAHO COCC[N@H+]1CCC[C@H]1CNC(=O)N1CC[C@H](N2CC=CC2)C1 ZINC000101387991 285034509 /nfs/dbraw/zinc/03/45/09/285034509.db2.gz COWAKUPMGRTIFD-HOTGVXAUSA-N 1 3 322.453 0.753 50 0 DCAAHO CN1CCCN(CC(=O)N2CCC3(CC[NH2+]CC3)CC2)CC1 ZINC000071762222 396114734 /nfs/dbraw/zinc/11/47/34/396114734.db2.gz BFFGBKLBQMVRNE-UHFFFAOYSA-N 1 3 308.470 0.616 50 0 DCAAHO COCCN(C)CCNC(=O)N1CCC[C@@H]2C[N@H+](C)CC[C@@H]21 ZINC000095996323 415568948 /nfs/dbraw/zinc/56/89/48/415568948.db2.gz DUEQEMMRQUYRTO-CABCVRRESA-N 1 3 312.458 0.690 50 0 DCAAHO COCCN(C)CCNC(=O)N1CCC[C@@H]2C[N@@H+](C)CC[C@@H]21 ZINC000095996323 415568955 /nfs/dbraw/zinc/56/89/55/415568955.db2.gz DUEQEMMRQUYRTO-CABCVRRESA-N 1 3 312.458 0.690 50 0 DCAAHO CN(C)CCn1ccnc1C1CCN(C(=O)[C@@H]2CC[NH2+]C2)CC1 ZINC000095496917 185374477 /nfs/dbraw/zinc/37/44/77/185374477.db2.gz KSNKKRKRBRAUNV-OAHLLOKOSA-N 1 3 319.453 0.760 50 0 DCAAHO O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)NCCN1CCCCC1 ZINC000426740686 257243463 /nfs/dbraw/zinc/24/34/63/257243463.db2.gz YSRFYZSEBXXWRU-OAHLLOKOSA-N 1 3 319.453 0.952 50 0 DCAAHO Cc1cc(N2CCC([N@H+]3[C@@H]4CC[C@H]3CNC4)CC2)nc(N)n1 ZINC000095388501 415560019 /nfs/dbraw/zinc/56/00/19/415560019.db2.gz VXFSLZUSAIWVNS-OKILXGFUSA-N 1 3 302.426 0.772 50 0 DCAAHO Cc1cc(N2CCC([N@@H+]3[C@@H]4CC[C@H]3CNC4)CC2)nc(N)n1 ZINC000095388501 415560024 /nfs/dbraw/zinc/56/00/24/415560024.db2.gz VXFSLZUSAIWVNS-OKILXGFUSA-N 1 3 302.426 0.772 50 0 DCAAHO CCC[C@@H](C(=O)NCCNC(=O)[C@H](CCC)[NH+](C)C)N(C)C ZINC000004530318 181120173 /nfs/dbraw/zinc/12/01/73/181120173.db2.gz VGQXBPYIYSSXJG-KBPBESRZSA-N 1 3 314.474 0.679 50 0 DCAAHO CCn1c(CC2CC[NH2+]CC2)nn(C[C@H]2CCN(C)C2)c1=O ZINC000065369857 184329196 /nfs/dbraw/zinc/32/91/96/184329196.db2.gz NCAJOVAZZCBRED-AWEZNQCLSA-N 1 3 307.442 0.559 50 0 DCAAHO CN1CCC2(CC1)CN(C(=O)CC[NH+]1CCCC1)CCN2C ZINC000067539875 396028426 /nfs/dbraw/zinc/02/84/26/396028426.db2.gz BVVACUWTAYHASG-UHFFFAOYSA-N 1 3 308.470 0.711 50 0 DCAAHO CCN1CCC[C@H]1CN(C)C(=O)c1cn(C2CC[NH2+]CC2)nn1 ZINC000174534765 279327065 /nfs/dbraw/zinc/32/70/65/279327065.db2.gz KLJBUIIGPIAYDM-AWEZNQCLSA-N 1 3 320.441 0.759 50 0 DCAAHO C[NH+](C)C1(CNC(=O)[C@@H](N)CCCNC(N)=O)CCCCC1 ZINC000826844158 758844824 /nfs/dbraw/zinc/84/48/24/758844824.db2.gz AIFGNFPPTXTDIW-LBPRGKRZSA-N 1 3 313.446 0.143 50 0 DCAAHO CN(C)[C@@H]1CCCN(C(=O)c2cn([C@H]3CC[C@@H]([NH3+])CC3)nn2)C1 ZINC000244774170 282187010 /nfs/dbraw/zinc/18/70/10/282187010.db2.gz PPBHISPQKWPDCD-HZSPNIEDSA-N 1 3 320.441 0.887 50 0 DCAAHO CCc1nc2c(c(NC[C@@H](O)CN3CCCC3)n1)CC[NH2+]CC2 ZINC000072419636 191157753 /nfs/dbraw/zinc/15/77/53/191157753.db2.gz ASAXNGKOCLYWJM-CYBMUJFWSA-N 1 3 319.453 0.596 50 0 DCAAHO CC[C@@H](C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000236950235 202087975 /nfs/dbraw/zinc/08/79/75/202087975.db2.gz JFPPWKAXZXRXJK-UKRRQHHQSA-N 1 3 310.442 0.126 50 0 DCAAHO Cc1nc(CN)cc(N2CCC([N@@H+]3CCC[C@@H](O)C3)CC2)n1 ZINC000067758738 396033532 /nfs/dbraw/zinc/03/35/32/396033532.db2.gz KKOXNRZUKOEKQB-OAHLLOKOSA-N 1 3 305.426 0.669 50 0 DCAAHO Cc1nc(CN)cc(N2CCC([N@H+]3CCC[C@@H](O)C3)CC2)n1 ZINC000067758738 396033534 /nfs/dbraw/zinc/03/35/34/396033534.db2.gz KKOXNRZUKOEKQB-OAHLLOKOSA-N 1 3 305.426 0.669 50 0 DCAAHO CC(C)C[N@H+]1CCc2nnc([C@H]3CCN(CCO)C3)n2CC1 ZINC000257189511 396034686 /nfs/dbraw/zinc/03/46/86/396034686.db2.gz JBNZUYVZDAOJQQ-AWEZNQCLSA-N 1 3 307.442 0.574 50 0 DCAAHO CC(C)C[N@@H+]1CCc2nnc([C@H]3CCN(CCO)C3)n2CC1 ZINC000257189511 396034689 /nfs/dbraw/zinc/03/46/89/396034689.db2.gz JBNZUYVZDAOJQQ-AWEZNQCLSA-N 1 3 307.442 0.574 50 0 DCAAHO CN(C)CCN(CC[NH+](C)C)C(=O)NC1CCC(O)CC1 ZINC000076017791 396191799 /nfs/dbraw/zinc/19/17/99/396191799.db2.gz KSYXQFCOFKSODG-UHFFFAOYSA-N 1 3 300.447 0.425 50 0 DCAAHO O=C(NC1CCOCC1)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065408745 415357794 /nfs/dbraw/zinc/35/77/94/415357794.db2.gz KBRLVQQASARVGI-CXAGYDPISA-N 1 3 307.438 0.746 50 0 DCAAHO O=C(NC1CCOCC1)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065408745 415357804 /nfs/dbraw/zinc/35/78/04/415357804.db2.gz KBRLVQQASARVGI-CXAGYDPISA-N 1 3 307.438 0.746 50 0 DCAAHO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000155696910 186104321 /nfs/dbraw/zinc/10/43/21/186104321.db2.gz JFPPWKAXZXRXJK-ZFWWWQNUSA-N 1 3 310.442 0.126 50 0 DCAAHO CN(C)C[C@@H]1C[N@H+](Cc2cccc(OCC(N)=O)c2)C[C@@H]1CO ZINC000091656452 193085746 /nfs/dbraw/zinc/08/57/46/193085746.db2.gz KWPAWDHUIXYUFG-HUUCEWRRSA-N 1 3 321.421 0.153 50 0 DCAAHO CN(C)C[C@@H]1C[N@@H+](Cc2cccc(OCC(N)=O)c2)C[C@@H]1CO ZINC000091656452 193085748 /nfs/dbraw/zinc/08/57/48/193085748.db2.gz KWPAWDHUIXYUFG-HUUCEWRRSA-N 1 3 321.421 0.153 50 0 DCAAHO CN(C)C[C@@H](O)COc1cccc(OC[C@H](O)C[NH+](C)C)c1 ZINC000000358423 395680339 /nfs/dbraw/zinc/68/03/39/395680339.db2.gz ZFHISOYCJCHVCX-ZIAGYGMSSA-N 1 3 312.410 0.289 50 0 DCAAHO CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc(CC[NH3+])cc1)C2 ZINC001704306918 1179968173 /nfs/dbraw/zinc/96/81/73/1179968173.db2.gz ZOYKTJDOMNRRCW-HOCLYGCPSA-N 1 3 303.406 0.590 50 0 DCAAHO CCSC[C@H](N)C(=O)NCc1c(C)ncc2c1CC[NH2+]C2 ZINC000072419779 191157092 /nfs/dbraw/zinc/15/70/92/191157092.db2.gz KPIXCLJFUHTQKH-AWEZNQCLSA-N 1 3 308.451 0.732 50 0 DCAAHO Cc1ccc(CN2CCC(CNC(=O)[C@@H]3C[C@@H](O)C[NH2+]3)CC2)o1 ZINC000299785154 416069088 /nfs/dbraw/zinc/06/90/88/416069088.db2.gz JHCAZXPHQRFGDT-ZBFHGGJFSA-N 1 3 321.421 0.639 50 0 DCAAHO [NH3+]C[C@@H]1CN(C[C@@H](O)Cn2cccn2)C[C@H]1c1ccccc1 ZINC000864096506 775753994 /nfs/dbraw/zinc/75/39/94/775753994.db2.gz BPTGOZPZSPPZAB-ZACQAIPSSA-N 1 3 300.406 0.918 50 0 DCAAHO CN(C)CCn1ccnc1C1CCN(C(=O)[C@H]2CC[NH2+]C2)CC1 ZINC000095496918 185374364 /nfs/dbraw/zinc/37/43/64/185374364.db2.gz KSNKKRKRBRAUNV-HNNXBMFYSA-N 1 3 319.453 0.760 50 0 DCAAHO CN(C)CCCNc1c(=O)c(=O)c1NCC1([NH+](C)C)CCCC1 ZINC000101681017 395766599 /nfs/dbraw/zinc/76/65/99/395766599.db2.gz MEEPXDBIVBVBAS-UHFFFAOYSA-N 1 3 322.453 0.933 50 0 DCAAHO Cc1cc(N2CCN(C(=O)C[C@@H]3CNCCO3)CC2)cc(C)[nH+]1 ZINC000077539578 396225870 /nfs/dbraw/zinc/22/58/70/396225870.db2.gz WFGQOVUDQVNEIE-MRXNPFEDSA-N 1 3 318.421 0.726 50 0 DCAAHO COC(=O)c1c(OCCC[NH+](C)C)cc(=O)n2c1CCNCC2 ZINC000299795280 416069486 /nfs/dbraw/zinc/06/94/86/416069486.db2.gz LUKUFUBOEXSYKK-UHFFFAOYSA-N 1 3 323.393 0.111 50 0 DCAAHO CS(=O)(=O)N1CC(CN(CCC[NH3+])Cc2ccccc2)C1 ZINC000952877562 768942352 /nfs/dbraw/zinc/94/23/52/768942352.db2.gz ROBDGZOMBKYCKZ-UHFFFAOYSA-N 1 3 311.451 0.729 50 0 DCAAHO COC[C@@H](O)C[NH+]1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000171972824 198018802 /nfs/dbraw/zinc/01/88/02/198018802.db2.gz VIPHPQNBLSRNEN-DZKIICNBSA-N 1 3 300.443 0.815 50 0 DCAAHO COCCn1c(CN2CCCN(C)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244748673 416330693 /nfs/dbraw/zinc/33/06/93/416330693.db2.gz OMEYUDHKJCAGGL-HDJSIYSDSA-N 1 3 322.457 0.267 50 0 DCAAHO O=C(NC1CCN(CCc2ccncc2)CC1)[C@H]1CCC[NH2+]1 ZINC000113809574 415718296 /nfs/dbraw/zinc/71/82/96/415718296.db2.gz SDJPGTWBSBYKHP-MRXNPFEDSA-N 1 3 302.422 0.957 50 0 DCAAHO Cc1c[nH+]ccc1N1CCCN(C(=O)C[C@H]2CNCCO2)CC1 ZINC000091893602 302386705 /nfs/dbraw/zinc/38/67/05/302386705.db2.gz PBUZMQULNFQGJP-HNNXBMFYSA-N 1 3 318.421 0.807 50 0 DCAAHO O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)NCCN1CCCC1 ZINC000426389235 661563662 /nfs/dbraw/zinc/56/36/62/661563662.db2.gz IFOVJKLQEKSWKZ-AWEZNQCLSA-N 1 3 305.426 0.562 50 0 DCAAHO CN1CCN(C2(CNC(=O)[C@@H]3CC[N@H+](C)C3)CCCC2)CC1 ZINC000823789383 758275468 /nfs/dbraw/zinc/27/54/68/758275468.db2.gz JORYHGQTRUBQRZ-OAHLLOKOSA-N 1 3 308.470 0.615 50 0 DCAAHO CN1CCN(C2(CNC(=O)[C@@H]3CC[N@@H+](C)C3)CCCC2)CC1 ZINC000823789383 758275477 /nfs/dbraw/zinc/27/54/77/758275477.db2.gz JORYHGQTRUBQRZ-OAHLLOKOSA-N 1 3 308.470 0.615 50 0 DCAAHO Cc1nn(CCNC[C@]2(O)C[NH2+]CCOC2)c(C)c1Cl ZINC000077518252 545679400 /nfs/dbraw/zinc/67/94/00/545679400.db2.gz PJQPCWORWXKWIZ-ZDUSSCGKSA-N 1 3 302.806 0.094 50 0 DCAAHO COCCC[N@@H+]1CCC2(CCN(CCO)CC2)[C@@H](CO)C1 ZINC000097819628 292350471 /nfs/dbraw/zinc/35/04/71/292350471.db2.gz CVPUJHQHUSTKFI-OAHLLOKOSA-N 1 3 300.443 0.412 50 0 DCAAHO COCCC[N@H+]1CCC2(CCN(CCO)CC2)[C@@H](CO)C1 ZINC000097819628 292350473 /nfs/dbraw/zinc/35/04/73/292350473.db2.gz CVPUJHQHUSTKFI-OAHLLOKOSA-N 1 3 300.443 0.412 50 0 DCAAHO CCN(CCn1cccn1)C(=O)[C@@H]1CC2(CN1C)CC[NH2+]CC2 ZINC000072476054 191177335 /nfs/dbraw/zinc/17/73/35/191177335.db2.gz RFHFUKFLDQVCLO-HNNXBMFYSA-N 1 3 319.453 0.806 50 0 DCAAHO COC(=O)CCC(=O)N1CCC[C@H]([N@H+](C)CCCN(C)C)C1 ZINC000012443769 395687595 /nfs/dbraw/zinc/68/75/95/395687595.db2.gz WHCCQFYXACSTCJ-AWEZNQCLSA-N 1 3 313.442 0.814 50 0 DCAAHO COC(=O)CCC(=O)N1CCC[C@H]([N@@H+](C)CCCN(C)C)C1 ZINC000012443769 395687596 /nfs/dbraw/zinc/68/75/96/395687596.db2.gz WHCCQFYXACSTCJ-AWEZNQCLSA-N 1 3 313.442 0.814 50 0 DCAAHO CN1CCC(NC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2cccnc2)CC1 ZINC000169793220 396094041 /nfs/dbraw/zinc/09/40/41/396094041.db2.gz AAWYXXFCBMRBHH-JKSUJKDBSA-N 1 3 302.422 0.937 50 0 DCAAHO CN1CCC(NC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2cccnc2)CC1 ZINC000169793220 396094044 /nfs/dbraw/zinc/09/40/44/396094044.db2.gz AAWYXXFCBMRBHH-JKSUJKDBSA-N 1 3 302.422 0.937 50 0 DCAAHO O[C@@]1(CNCCc2nc3c(s2)CCCC3)C[NH2+]CCOC1 ZINC000077424079 396222086 /nfs/dbraw/zinc/22/20/86/396222086.db2.gz FZLHZRQTSVLELY-HNNXBMFYSA-N 1 3 311.451 0.505 50 0 DCAAHO CN(C)[C@@H]1C[C@@H](CO)N(C(=O)CSCC[NH+]2CCCC2)C1 ZINC000065397636 184335755 /nfs/dbraw/zinc/33/57/55/184335755.db2.gz PWJHKFHUCRLIPL-KGLIPLIRSA-N 1 3 315.483 0.339 50 0 DCAAHO O=C(NCc1cccc(N2CCCC2)c1)C12CNCC1C[NH2+]C2 ZINC000065398134 184335758 /nfs/dbraw/zinc/33/57/58/184335758.db2.gz VYTDEGCEGXUVPV-UHFFFAOYSA-N 1 3 314.433 0.712 50 0 DCAAHO O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)NCCN1CCCC1 ZINC000426489431 257249622 /nfs/dbraw/zinc/24/96/22/257249622.db2.gz WQRDHQBSZVIGIO-AWEZNQCLSA-N 1 3 305.426 0.562 50 0 DCAAHO COCCN(C)CCNC(=O)N1CCC[C@H]2C[N@H+](C)CC[C@H]21 ZINC000230229391 395879434 /nfs/dbraw/zinc/87/94/34/395879434.db2.gz DUEQEMMRQUYRTO-LSDHHAIUSA-N 1 3 312.458 0.690 50 0 DCAAHO COCCN(C)CCNC(=O)N1CCC[C@H]2C[N@@H+](C)CC[C@H]21 ZINC000230229391 395879435 /nfs/dbraw/zinc/87/94/35/395879435.db2.gz DUEQEMMRQUYRTO-LSDHHAIUSA-N 1 3 312.458 0.690 50 0 DCAAHO O=C(NC1CCN(CCc2ccncc2)CC1)[C@@H]1CCC[NH2+]1 ZINC000113809572 395831504 /nfs/dbraw/zinc/83/15/04/395831504.db2.gz SDJPGTWBSBYKHP-INIZCTEOSA-N 1 3 302.422 0.957 50 0 DCAAHO C[C@H]1C[NH2+]CCN1C(=O)c1ccc(CN2CCN(C)CC2)cc1 ZINC000126254750 395910849 /nfs/dbraw/zinc/91/08/49/395910849.db2.gz JCPMAAJHCRJURZ-HNNXBMFYSA-N 1 3 316.449 0.868 50 0 DCAAHO Cc1cc(N2CCN(C(=O)C[C@H]3CNCCO3)CC2)cc(C)[nH+]1 ZINC000077539582 396225701 /nfs/dbraw/zinc/22/57/01/396225701.db2.gz WFGQOVUDQVNEIE-INIZCTEOSA-N 1 3 318.421 0.726 50 0 DCAAHO CCS(=O)(=O)NC[C@H](C)NCCNc1cc[nH+]cc1C ZINC000823412745 758246169 /nfs/dbraw/zinc/24/61/69/758246169.db2.gz PHIJJYNMLCKZAZ-LBPRGKRZSA-N 1 3 300.428 0.141 50 0 DCAAHO CC[C@@H](C(=O)NCC1(CN2CCN(C)CC2)CC1)[N@H+](C)CC ZINC000952965618 685598335 /nfs/dbraw/zinc/59/83/35/685598335.db2.gz SJCBJVBQPFGIKL-HNNXBMFYSA-N 1 3 310.486 0.861 50 0 DCAAHO CC[C@@H](C(=O)NCC1(CN2CCN(C)CC2)CC1)[N@@H+](C)CC ZINC000952965618 685598342 /nfs/dbraw/zinc/59/83/42/685598342.db2.gz SJCBJVBQPFGIKL-HNNXBMFYSA-N 1 3 310.486 0.861 50 0 DCAAHO CC(C)CC(=O)N1CCCNCCCCNC(=O)[C@@H]2C[C@H]1C[NH2+]2 ZINC001704317473 1179971416 /nfs/dbraw/zinc/97/14/16/1179971416.db2.gz JSADHABQXSXBCW-GJZGRUSLSA-N 1 3 324.469 0.481 50 0 DCAAHO CCc1ccc([C@H](CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)N(C)C)cc1 ZINC000277481921 529723256 /nfs/dbraw/zinc/72/32/56/529723256.db2.gz IZWXRACUKWBERK-XHSDSOJGSA-N 1 3 305.422 0.691 50 0 DCAAHO CCN1CCN(CCCN2CC3(CC[NH+](C)CC3)OC2=O)CC1 ZINC000072479054 191179654 /nfs/dbraw/zinc/17/96/54/191179654.db2.gz PTMIYUIVXFDWPP-UHFFFAOYSA-N 1 3 324.469 0.931 50 0 DCAAHO C[NH+](C)C[C@@]1(O)C2CN3CC1(c1ccccc1)CN(C2)CC3 ZINC000019773779 182146266 /nfs/dbraw/zinc/14/62/66/182146266.db2.gz KPNOGINVJNKHKQ-DAWZGUTISA-N 1 3 301.434 0.478 50 0 DCAAHO CCN(CC)Cc1cnc2c(C(=O)N3CC[C@H]([NH3+])C3)cnn2c1 ZINC000067649168 415379138 /nfs/dbraw/zinc/37/91/38/415379138.db2.gz DPJVENHJVVOXGU-ZDUSSCGKSA-N 1 3 316.409 0.744 50 0 DCAAHO O[C@@]1(CN2CCC(CCn3cccn3)CC2)C[NH2+]CCOC1 ZINC000077375900 396220372 /nfs/dbraw/zinc/22/03/72/396220372.db2.gz SQADHCZCRFJWGL-MRXNPFEDSA-N 1 3 308.426 0.336 50 0 DCAAHO CN(C[C@H]1CC[N@H+](C)C1(C)C)C(=O)CN1CCCN(C)CC1 ZINC000584886734 396632253 /nfs/dbraw/zinc/63/22/53/396632253.db2.gz XHJRIANIFKIOFU-OAHLLOKOSA-N 1 3 310.486 0.813 50 0 DCAAHO CN(C[C@H]1CC[N@@H+](C)C1(C)C)C(=O)CN1CCCN(C)CC1 ZINC000584886734 396632255 /nfs/dbraw/zinc/63/22/55/396632255.db2.gz XHJRIANIFKIOFU-OAHLLOKOSA-N 1 3 310.486 0.813 50 0 DCAAHO CCN(CC)Cc1cnc2c(C(=O)N[C@H]3CC[NH2+]C3)cnn2c1 ZINC000071278570 279139153 /nfs/dbraw/zinc/13/91/53/279139153.db2.gz NDDFXKWVYIATCK-ZDUSSCGKSA-N 1 3 316.409 0.663 50 0 DCAAHO COCC[NH+]1CCC(CN(C)Cc2cc3n(n2)CCNC3)CC1 ZINC000072164320 191063859 /nfs/dbraw/zinc/06/38/59/191063859.db2.gz BYHIMPUGKGVCKI-UHFFFAOYSA-N 1 3 321.469 0.777 50 0 DCAAHO CCN1CCC[C@@H]1CN(C)C(=O)c1cn(C2CC[NH2+]CC2)nn1 ZINC000174534752 279301021 /nfs/dbraw/zinc/30/10/21/279301021.db2.gz KLJBUIIGPIAYDM-CQSZACIVSA-N 1 3 320.441 0.759 50 0 DCAAHO N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[N@@H+](C2CCCC2)CC1 ZINC000082126260 685082714 /nfs/dbraw/zinc/08/27/14/685082714.db2.gz IDWDKZRDBSQHEJ-HNNXBMFYSA-N 1 3 305.426 0.756 50 0 DCAAHO N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[N@H+](C2CCCC2)CC1 ZINC000082126260 685082723 /nfs/dbraw/zinc/08/27/23/685082723.db2.gz IDWDKZRDBSQHEJ-HNNXBMFYSA-N 1 3 305.426 0.756 50 0 DCAAHO N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[N@@H+](C2CCCC2)CC1 ZINC000082126260 685082730 /nfs/dbraw/zinc/08/27/30/685082730.db2.gz IDWDKZRDBSQHEJ-HNNXBMFYSA-N 1 3 305.426 0.756 50 0 DCAAHO N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[N@H+](C2CCCC2)CC1 ZINC000082126260 685082738 /nfs/dbraw/zinc/08/27/38/685082738.db2.gz IDWDKZRDBSQHEJ-HNNXBMFYSA-N 1 3 305.426 0.756 50 0 DCAAHO Cc1nn(CCNC[C@@]2(O)C[NH2+]CCOC2)c(C)c1Cl ZINC000077518257 545678669 /nfs/dbraw/zinc/67/86/69/545678669.db2.gz PJQPCWORWXKWIZ-CYBMUJFWSA-N 1 3 302.806 0.094 50 0 DCAAHO Cc1nn(CCO)c(C)c1CN1CCC[C@](O)(C[NH+](C)C)CC1 ZINC000072152178 685075616 /nfs/dbraw/zinc/07/56/16/685075616.db2.gz WONAHSVVLKHDCG-QGZVFWFLSA-N 1 3 324.469 0.771 50 0 DCAAHO Cc1nc2c(c(NCCN3CCCC[C@@H]3CO)n1)CC[NH2+]CC2 ZINC000072429461 191162503 /nfs/dbraw/zinc/16/25/03/191162503.db2.gz PDGCGJRVRLVCEE-CQSZACIVSA-N 1 3 319.453 0.732 50 0 DCAAHO COCCN(C)CCNC(=O)N1CCC[C@H]2C[N@H+](C)CC[C@@H]21 ZINC000108382604 395789276 /nfs/dbraw/zinc/78/92/76/395789276.db2.gz DUEQEMMRQUYRTO-GJZGRUSLSA-N 1 3 312.458 0.690 50 0 DCAAHO COCCN(C)CCNC(=O)N1CCC[C@H]2C[N@@H+](C)CC[C@@H]21 ZINC000108382604 395789278 /nfs/dbraw/zinc/78/92/78/395789278.db2.gz DUEQEMMRQUYRTO-GJZGRUSLSA-N 1 3 312.458 0.690 50 0 DCAAHO C[C@H]([NH2+]CC1CCN(C[C@@H](O)c2ccccc2)CC1)C(N)=O ZINC000069895166 396094067 /nfs/dbraw/zinc/09/40/67/396094067.db2.gz DFKWCFCCKIEVSK-XJKSGUPXSA-N 1 3 305.422 0.895 50 0 DCAAHO Cc1cc(N2CCN(C[C@H]3CCCC[N@H+]3C)CC2)nc(N)n1 ZINC000069535241 396082106 /nfs/dbraw/zinc/08/21/06/396082106.db2.gz OMXQAFJJPCYOBF-CQSZACIVSA-N 1 3 304.442 0.974 50 0 DCAAHO Cc1cc(N2CCN(C[C@H]3CCCC[N@@H+]3C)CC2)nc(N)n1 ZINC000069535241 396082109 /nfs/dbraw/zinc/08/21/09/396082109.db2.gz OMXQAFJJPCYOBF-CQSZACIVSA-N 1 3 304.442 0.974 50 0 DCAAHO O=C(NCCc1c[nH]cn1)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065431904 184344176 /nfs/dbraw/zinc/34/41/76/184344176.db2.gz GXCOXODGQDRTEO-CXAGYDPISA-N 1 3 317.437 0.532 50 0 DCAAHO O=C(NCCc1c[nH]cn1)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065431904 184344178 /nfs/dbraw/zinc/34/41/78/184344178.db2.gz GXCOXODGQDRTEO-CXAGYDPISA-N 1 3 317.437 0.532 50 0 DCAAHO Cc1ccc(C(=O)NC[C@H](O)CN2CCCC2)cc1OCC[NH3+] ZINC000426622873 257245256 /nfs/dbraw/zinc/24/52/56/257245256.db2.gz BMPMBKAHROQBAF-HNNXBMFYSA-N 1 3 321.421 0.519 50 0 DCAAHO c1nc2c(c(N[C@H]3COC[C@@H]3N3CCCC3)n1)CC[NH2+]CC2 ZINC000072431099 396131563 /nfs/dbraw/zinc/13/15/63/396131563.db2.gz IYXXNZDYTQXHEL-GJZGRUSLSA-N 1 3 303.410 0.440 50 0 DCAAHO CC[C@H](C(=O)NCC1(CN2CCN(C)CC2)CC1)[N@H+](C)CC ZINC000952965625 685598242 /nfs/dbraw/zinc/59/82/42/685598242.db2.gz SJCBJVBQPFGIKL-OAHLLOKOSA-N 1 3 310.486 0.861 50 0 DCAAHO CC[C@H](C(=O)NCC1(CN2CCN(C)CC2)CC1)[N@@H+](C)CC ZINC000952965625 685598248 /nfs/dbraw/zinc/59/82/48/685598248.db2.gz SJCBJVBQPFGIKL-OAHLLOKOSA-N 1 3 310.486 0.861 50 0 DCAAHO CN(C)CCNC(=O)c1ccccc1C(=O)NCC[NH+](C)C ZINC000071770727 191030295 /nfs/dbraw/zinc/03/02/95/191030295.db2.gz VRLMAFKGSAWDSH-UHFFFAOYSA-N 1 3 306.410 0.269 50 0 DCAAHO CCC[C@H](C(=O)NCCNC(=O)[C@H](CCC)N(C)C)[NH+](C)C ZINC000015772432 182015466 /nfs/dbraw/zinc/01/54/66/182015466.db2.gz VGQXBPYIYSSXJG-OKILXGFUSA-N 1 3 314.474 0.679 50 0 DCAAHO CCC[C@H](C(=O)NCCNC(=O)[C@H](CCC)[NH+](C)C)N(C)C ZINC000015772432 182015468 /nfs/dbraw/zinc/01/54/68/182015468.db2.gz VGQXBPYIYSSXJG-OKILXGFUSA-N 1 3 314.474 0.679 50 0 DCAAHO COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CC[C@H](N2CC=CC2)C1 ZINC000101387986 285023174 /nfs/dbraw/zinc/02/31/74/285023174.db2.gz COWAKUPMGRTIFD-CVEARBPZSA-N 1 3 322.453 0.753 50 0 DCAAHO COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CC[C@H](N2CC=CC2)C1 ZINC000101387986 285023175 /nfs/dbraw/zinc/02/31/75/285023175.db2.gz COWAKUPMGRTIFD-CVEARBPZSA-N 1 3 322.453 0.753 50 0 DCAAHO O=c1[n-]c(=O)c(CC[NH2+]C2CCC3(CC[NH2+]CC3)CC2)c[nH]1 ZINC000067654880 396029995 /nfs/dbraw/zinc/02/99/95/396029995.db2.gz OTJALOBXDGWSCV-UHFFFAOYSA-N 1 3 306.410 0.508 50 0 DCAAHO COCCN(CCNC(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2C)C1CC1 ZINC000221813818 416327693 /nfs/dbraw/zinc/32/76/93/416327693.db2.gz DVZJDUONXLNQLK-ZBFHGGJFSA-N 1 3 324.469 0.975 50 0 DCAAHO COCCN(CCNC(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2C)C1CC1 ZINC000221813818 416327694 /nfs/dbraw/zinc/32/76/94/416327694.db2.gz DVZJDUONXLNQLK-ZBFHGGJFSA-N 1 3 324.469 0.975 50 0 DCAAHO C[NH+](C)C[C@]1(O)C2CN3CC1(c1ccccc1)CN(C2)CC3 ZINC000019773781 289222715 /nfs/dbraw/zinc/22/27/15/289222715.db2.gz KPNOGINVJNKHKQ-ABHNRTSZSA-N 1 3 301.434 0.478 50 0 DCAAHO C[C@H]1CCCCN1C1CN(c2nc(N)nc3c2CC[NH2+]CC3)C1 ZINC000072447689 685075562 /nfs/dbraw/zinc/07/55/62/685075562.db2.gz SFWKBIHEUCCXQQ-LBPRGKRZSA-N 1 3 316.453 0.810 50 0 DCAAHO CN(C)CCOC(=O)NCCCCNC(=O)OCC[NH+](C)C ZINC000004413810 181107948 /nfs/dbraw/zinc/10/79/48/181107948.db2.gz ZGPLTEWEFJAORN-UHFFFAOYSA-N 1 3 318.418 0.342 50 0 DCAAHO Cc1ccnc(NCCNC(=O)[C@@]23C[NH2+]C[C@@H]2CN(C)C3)c1 ZINC000065425691 184342902 /nfs/dbraw/zinc/34/29/02/184342902.db2.gz NYGHUVFXUCQIIQ-CZUORRHYSA-N 1 3 303.410 0.069 50 0 DCAAHO COCC1(CNC(=O)[C@@]23CNC[C@@H]2C[N@@H+](C2CCCC2)C3)CC1 ZINC000065507543 292244400 /nfs/dbraw/zinc/24/44/00/292244400.db2.gz MMPJGRPCEOOBDQ-RDTXWAMCSA-N 1 3 321.465 0.993 50 0 DCAAHO COCC1(CNC(=O)[C@@]23CNC[C@@H]2C[N@H+](C2CCCC2)C3)CC1 ZINC000065507543 292244401 /nfs/dbraw/zinc/24/44/01/292244401.db2.gz MMPJGRPCEOOBDQ-RDTXWAMCSA-N 1 3 321.465 0.993 50 0 DCAAHO CN1CCN(CCOc2ccccc2CN2CC[C@@H](O)C2)CC1 ZINC000215165981 416327099 /nfs/dbraw/zinc/32/70/99/416327099.db2.gz RHDQVWCQUSIUJD-QGZVFWFLSA-N 1 3 319.449 0.879 50 0 DCAAHO CN1CCN(CCOc2ccccc2C[N@@H+]2CC[C@@H](O)C2)CC1 ZINC000215165981 416327100 /nfs/dbraw/zinc/32/71/00/416327100.db2.gz RHDQVWCQUSIUJD-QGZVFWFLSA-N 1 3 319.449 0.879 50 0 DCAAHO CN1CCN(CCOc2ccccc2C[N@H+]2CC[C@@H](O)C2)CC1 ZINC000215165981 416327101 /nfs/dbraw/zinc/32/71/01/416327101.db2.gz RHDQVWCQUSIUJD-QGZVFWFLSA-N 1 3 319.449 0.879 50 0 DCAAHO O=C(NC[C@H](N1CC[NH2+]CC1)C(F)(F)F)[C@H]1CCCCN1 ZINC000261912123 396078815 /nfs/dbraw/zinc/07/88/15/396078815.db2.gz TZMRQBIFZPKRCJ-MNOVXSKESA-N 1 3 308.348 0.081 50 0 DCAAHO O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)NCCN1CCCCC1 ZINC000426740682 257243169 /nfs/dbraw/zinc/24/31/69/257243169.db2.gz YSRFYZSEBXXWRU-HNNXBMFYSA-N 1 3 319.453 0.952 50 0 DCAAHO CC[N@@H+]1CCC[C@H]1CN1CCC(N2CCN(CCO)CC2)CC1 ZINC001529158843 1014509494 /nfs/dbraw/zinc/50/94/94/1014509494.db2.gz NZDDXVWINLSKEW-SFHVURJKSA-N 1 3 324.513 0.545 50 0 DCAAHO CC[N@H+]1CCC[C@H]1CN1CCC(N2CCN(CCO)CC2)CC1 ZINC001529158843 1014509501 /nfs/dbraw/zinc/50/95/01/1014509501.db2.gz NZDDXVWINLSKEW-SFHVURJKSA-N 1 3 324.513 0.545 50 0 DCAAHO CN(Cc1nc2c(s1)CCCC2)C(=O)C12CNCC1C[NH2+]C2 ZINC000065417756 184341424 /nfs/dbraw/zinc/34/14/24/184341424.db2.gz SOOSQOGIQUOXBL-UHFFFAOYSA-N 1 3 320.462 0.789 50 0 DCAAHO COc1cc(CCNC(=O)C23CNCC2C[NH2+]C3)cc(OC)c1 ZINC000065508301 184356931 /nfs/dbraw/zinc/35/69/31/184356931.db2.gz JDWYTYVXKXMNSI-UHFFFAOYSA-N 1 3 319.405 0.172 50 0 DCAAHO C[C@@H]([NH2+]CC1CCN(C[C@H](O)c2ccccc2)CC1)C(N)=O ZINC000069895165 396093774 /nfs/dbraw/zinc/09/37/74/396093774.db2.gz DFKWCFCCKIEVSK-CJNGLKHVSA-N 1 3 305.422 0.895 50 0 DCAAHO CC[NH+]1CCC(NC(=O)CN[C@H](C)Cn2cc(C)cn2)CC1 ZINC000072267518 396127752 /nfs/dbraw/zinc/12/77/52/396127752.db2.gz MVVYRLLOVGZNFX-CQSZACIVSA-N 1 3 307.442 0.770 50 0 DCAAHO COC(=O)C(C)(C)NC(=O)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065372435 415358150 /nfs/dbraw/zinc/35/81/50/415358150.db2.gz ZCFGEJAEEMZCGB-SJKOYZFVSA-N 1 3 323.437 0.518 50 0 DCAAHO COC(=O)C(C)(C)NC(=O)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065372435 415358170 /nfs/dbraw/zinc/35/81/70/415358170.db2.gz ZCFGEJAEEMZCGB-SJKOYZFVSA-N 1 3 323.437 0.518 50 0 DCAAHO O=C(CC[NH+]1CCCCC1)NCc1cc2n(n1)CCCNC2 ZINC000082121287 192359380 /nfs/dbraw/zinc/35/93/80/192359380.db2.gz YJBMWJGNWOWGRS-UHFFFAOYSA-N 1 3 305.426 0.869 50 0 DCAAHO COC[C@@H](O)C[NH+]1CCC(CN2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000171972827 198019199 /nfs/dbraw/zinc/01/91/99/198019199.db2.gz VIPHPQNBLSRNEN-FMKPAKJESA-N 1 3 300.443 0.815 50 0 DCAAHO C[NH+](C)[C@H]1CCN(CC(=O)N2CCN(CC3CCCC3)CC2)C1 ZINC000584903470 396636994 /nfs/dbraw/zinc/63/69/94/396636994.db2.gz WYPDYYTWVOVWSF-KRWDZBQOSA-N 1 3 322.497 0.957 50 0 DCAAHO C[C@@H](O)CN1CCC(C[N@H+](C)CCCS(C)(=O)=O)CC1 ZINC000069663283 415400103 /nfs/dbraw/zinc/40/01/03/415400103.db2.gz QUGJGOKMWGUXSY-CYBMUJFWSA-N 1 3 306.472 0.446 50 0 DCAAHO C[C@@H](O)CN1CCC(C[N@@H+](C)CCCS(C)(=O)=O)CC1 ZINC000069663283 415400110 /nfs/dbraw/zinc/40/01/10/415400110.db2.gz QUGJGOKMWGUXSY-CYBMUJFWSA-N 1 3 306.472 0.446 50 0 DCAAHO CN1CCOC[C@@H](CNC(=O)c2cccc(OCC[NH3+])c2)C1 ZINC000426398021 257252566 /nfs/dbraw/zinc/25/25/66/257252566.db2.gz HBKPURGSZOORGT-ZDUSSCGKSA-N 1 3 307.394 0.332 50 0 DCAAHO O[C@]1(CNCCc2nc3c(s2)CCCC3)C[NH2+]CCOC1 ZINC000077424083 396221819 /nfs/dbraw/zinc/22/18/19/396221819.db2.gz FZLHZRQTSVLELY-OAHLLOKOSA-N 1 3 311.451 0.505 50 0 DCAAHO CC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH2+]CC2 ZINC000299763924 527721692 /nfs/dbraw/zinc/72/16/92/527721692.db2.gz HLKVAMJZOLVCDQ-UHFFFAOYSA-N 1 3 310.442 0.981 50 0 DCAAHO Cc1n[nH]c(C2CC[NH+]([C@@H](C)CN3CCN(C)CC3)CC2)n1 ZINC000823789118 758275046 /nfs/dbraw/zinc/27/50/46/758275046.db2.gz IFXXOTCGNUZICW-ZDUSSCGKSA-N 1 3 306.458 0.928 50 0 DCAAHO Cc1nc(C2CC[NH+]([C@@H](C)CN3CCN(C)CC3)CC2)n[nH]1 ZINC000823789118 758275050 /nfs/dbraw/zinc/27/50/50/758275050.db2.gz IFXXOTCGNUZICW-ZDUSSCGKSA-N 1 3 306.458 0.928 50 0 DCAAHO C[NH+](C)CCCNC[C@H](O)COCc1ccc2c(c1)OCO2 ZINC000006839731 181397134 /nfs/dbraw/zinc/39/71/34/181397134.db2.gz GRPJYHXULRUHIY-AWEZNQCLSA-N 1 3 310.394 0.834 50 0 DCAAHO Cc1nccn1CCN1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000244708020 685155633 /nfs/dbraw/zinc/15/56/33/685155633.db2.gz KMBYFACFHIVJQS-UHFFFAOYSA-N 1 3 319.453 0.997 50 0 DCAAHO CN1CCN(C2(CNC(=O)[C@H]3CC[N@H+](C)C3)CCCC2)CC1 ZINC000823789382 758274991 /nfs/dbraw/zinc/27/49/91/758274991.db2.gz JORYHGQTRUBQRZ-HNNXBMFYSA-N 1 3 308.470 0.615 50 0 DCAAHO CN1CCN(C2(CNC(=O)[C@H]3CC[N@@H+](C)C3)CCCC2)CC1 ZINC000823789382 758274997 /nfs/dbraw/zinc/27/49/97/758274997.db2.gz JORYHGQTRUBQRZ-HNNXBMFYSA-N 1 3 308.470 0.615 50 0 DCAAHO CCc1ccc([C@H](CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)N(C)C)cc1 ZINC000236981033 416328173 /nfs/dbraw/zinc/32/81/73/416328173.db2.gz IZWXRACUKWBERK-OAGGEKHMSA-N 1 3 305.422 0.691 50 0 DCAAHO CN(C)[C@H]1CCCN(C(=O)c2cn([C@H]3CC[C@@H]([NH3+])CC3)nn2)C1 ZINC000244774171 282255610 /nfs/dbraw/zinc/25/56/10/282255610.db2.gz PPBHISPQKWPDCD-MJBXVCDLSA-N 1 3 320.441 0.887 50 0 DCAAHO O[C@]1(CN2CCC(CCn3cccn3)CC2)C[NH2+]CCOC1 ZINC000077375902 396220402 /nfs/dbraw/zinc/22/04/02/396220402.db2.gz SQADHCZCRFJWGL-INIZCTEOSA-N 1 3 308.426 0.336 50 0 DCAAHO Cc1cc(N2CCC([N@@H+]3CC[C@H](N(C)C)C3)CC2)nc(N)n1 ZINC000095518279 415565387 /nfs/dbraw/zinc/56/53/87/415565387.db2.gz VEZSAMSGQJYOEB-AWEZNQCLSA-N 1 3 304.442 0.972 50 0 DCAAHO Cc1cc(N2CCC([N@H+]3CC[C@H](N(C)C)C3)CC2)nc(N)n1 ZINC000095518279 415565396 /nfs/dbraw/zinc/56/53/96/415565396.db2.gz VEZSAMSGQJYOEB-AWEZNQCLSA-N 1 3 304.442 0.972 50 0 DCAAHO Cc1cc(N2CCC(N3CC[C@H]([NH+](C)C)C3)CC2)nc(N)n1 ZINC000095518279 415565401 /nfs/dbraw/zinc/56/54/01/415565401.db2.gz VEZSAMSGQJYOEB-AWEZNQCLSA-N 1 3 304.442 0.972 50 0 DCAAHO Cc1noc(C)c1CC(=O)N1CCN(CC2CC[NH2+]CC2)CC1 ZINC000097229003 415586920 /nfs/dbraw/zinc/58/69/20/415586920.db2.gz ITPIMBGXMZSBMK-UHFFFAOYSA-N 1 3 320.437 0.978 50 0 DCAAHO C[C@@H]1CCCCN1C1CN(c2nc(N)nc3c2CC[NH2+]CC3)C1 ZINC000072447688 685075177 /nfs/dbraw/zinc/07/51/77/685075177.db2.gz SFWKBIHEUCCXQQ-GFCCVEGCSA-N 1 3 316.453 0.810 50 0 DCAAHO CC(C)C[C@@H](NC(=O)C1(N)CC1)c1nnc2n1CC[NH2+]CC2 ZINC000067822129 396034619 /nfs/dbraw/zinc/03/46/19/396034619.db2.gz VVLREFMDONLTMB-LLVKDONJSA-N 1 3 306.414 0.119 50 0 DCAAHO CN1CCc2[nH]nc(C(=O)N3CCC[C@@H]([NH+](C)C)CC3)c2C1 ZINC000072148088 415411640 /nfs/dbraw/zinc/41/16/40/415411640.db2.gz PZBRAGHENZBSMC-GFCCVEGCSA-N 1 3 305.426 0.954 50 0 DCAAHO Cc1cc(N2CCC([N@@H+]3CC[C@@H](N(C)C)C3)CC2)nc(N)n1 ZINC000095518280 415564579 /nfs/dbraw/zinc/56/45/79/415564579.db2.gz VEZSAMSGQJYOEB-CQSZACIVSA-N 1 3 304.442 0.972 50 0 DCAAHO Cc1cc(N2CCC([N@H+]3CC[C@@H](N(C)C)C3)CC2)nc(N)n1 ZINC000095518280 415564584 /nfs/dbraw/zinc/56/45/84/415564584.db2.gz VEZSAMSGQJYOEB-CQSZACIVSA-N 1 3 304.442 0.972 50 0 DCAAHO Cc1cc(N2CCC(N3CC[C@@H]([NH+](C)C)C3)CC2)nc(N)n1 ZINC000095518280 415564589 /nfs/dbraw/zinc/56/45/89/415564589.db2.gz VEZSAMSGQJYOEB-CQSZACIVSA-N 1 3 304.442 0.972 50 0 DCAAHO CCN1CCC[C@H]1CNC(=O)c1nnn(C2CC[NH2+]CC2)c1C ZINC000236840165 279335625 /nfs/dbraw/zinc/33/56/25/279335625.db2.gz HORPGWZCOBFLDO-AWEZNQCLSA-N 1 3 320.441 0.725 50 0 DCAAHO Cc1nc2c(c(NCCN3CCCC[C@H]3CO)n1)CC[NH2+]CC2 ZINC000072429462 191163502 /nfs/dbraw/zinc/16/35/02/191163502.db2.gz PDGCGJRVRLVCEE-AWEZNQCLSA-N 1 3 319.453 0.732 50 0 DCAAHO CN1C[C@H](NC(=O)C2CC[NH+](Cc3ccco3)CC2)C[C@H]1CO ZINC000065404721 184337906 /nfs/dbraw/zinc/33/79/06/184337906.db2.gz ZZUMJIVRVUYZIF-CABCVRRESA-N 1 3 321.421 0.673 50 0 DCAAHO CN(C(=O)[C@H]1C[C@@H](O)C[NH2+]1)C1CCN(Cc2ccccc2)CC1 ZINC000237287488 257239102 /nfs/dbraw/zinc/23/91/02/257239102.db2.gz FRBZJNHQPUPDEH-IAGOWNOFSA-N 1 3 317.433 0.832 50 0 DCAAHO Cc1n[nH]c(C2CC[NH+]([C@H](C)CN3CCN(C)CC3)CC2)n1 ZINC000823789117 758276064 /nfs/dbraw/zinc/27/60/64/758276064.db2.gz IFXXOTCGNUZICW-CYBMUJFWSA-N 1 3 306.458 0.928 50 0 DCAAHO Cc1nc(C2CC[NH+]([C@H](C)CN3CCN(C)CC3)CC2)n[nH]1 ZINC000823789117 758276070 /nfs/dbraw/zinc/27/60/70/758276070.db2.gz IFXXOTCGNUZICW-CYBMUJFWSA-N 1 3 306.458 0.928 50 0 DCAAHO CCc1nccn1CCN1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000252480501 396019998 /nfs/dbraw/zinc/01/99/98/396019998.db2.gz CBBQQCJTTVDLRL-UHFFFAOYSA-N 1 3 315.425 0.948 50 0 DCAAHO Cc1ccc(OCC[NH3+])c(C(=O)NC[C@H](O)CN2CCCC2)c1 ZINC000299779831 416068296 /nfs/dbraw/zinc/06/82/96/416068296.db2.gz LGEXMGONOVBEEW-AWEZNQCLSA-N 1 3 321.421 0.519 50 0 DCAAHO CN1CCC(O)(CNC(=O)[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000670456735 547097657 /nfs/dbraw/zinc/09/76/57/547097657.db2.gz APDLVURLHLCZOL-HUUCEWRRSA-N 1 3 309.454 0.824 50 0 DCAAHO CN1CCC(O)(CNC(=O)[C@@H]2CCC[N@H+]3CCCC[C@H]23)CC1 ZINC000670456735 547097663 /nfs/dbraw/zinc/09/76/63/547097663.db2.gz APDLVURLHLCZOL-HUUCEWRRSA-N 1 3 309.454 0.824 50 0 DCAAHO Cc1cc(C(F)(F)F)nn1CC[NH2+]C[C@]1(O)CCCNC1 ZINC000072428703 191161283 /nfs/dbraw/zinc/16/12/83/191161283.db2.gz RYMKJWZPSQUDTE-LBPRGKRZSA-N 1 3 306.332 0.914 50 0 DCAAHO CCN(CCn1cccn1)C(=O)[C@H]1CC2(CN1C)CC[NH2+]CC2 ZINC000072476055 191177174 /nfs/dbraw/zinc/17/71/74/191177174.db2.gz RFHFUKFLDQVCLO-OAHLLOKOSA-N 1 3 319.453 0.806 50 0 DCAAHO CN1C[C@H](NC(=O)CCC[NH2+]Cc2ccccc2)C[C@H]1CO ZINC000065395835 184335305 /nfs/dbraw/zinc/33/53/05/184335305.db2.gz SOUFADCUXCMFEE-CVEARBPZSA-N 1 3 305.422 0.738 50 0 DCAAHO CN(C(=O)[C@@H]1C[C@H](O)C[NH2+]1)C1CCN(Cc2ccccc2)CC1 ZINC000237287428 395909309 /nfs/dbraw/zinc/90/93/09/395909309.db2.gz FRBZJNHQPUPDEH-IRXDYDNUSA-N 1 3 317.433 0.832 50 0 DCAAHO COC(=O)CCC(=O)N1CCC[C@@H]([N@H+](C)CCCN(C)C)C1 ZINC000012443767 395687565 /nfs/dbraw/zinc/68/75/65/395687565.db2.gz WHCCQFYXACSTCJ-CQSZACIVSA-N 1 3 313.442 0.814 50 0 DCAAHO COC(=O)CCC(=O)N1CCC[C@@H]([N@@H+](C)CCCN(C)C)C1 ZINC000012443767 395687566 /nfs/dbraw/zinc/68/75/66/395687566.db2.gz WHCCQFYXACSTCJ-CQSZACIVSA-N 1 3 313.442 0.814 50 0 DCAAHO O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)NCCN1CCCC1 ZINC000426389236 661563526 /nfs/dbraw/zinc/56/35/26/661563526.db2.gz IFOVJKLQEKSWKZ-CQSZACIVSA-N 1 3 305.426 0.562 50 0 DCAAHO CN(C(=O)[C@H]1C[C@H](O)C[NH2+]1)C1CCN(Cc2ccccc2)CC1 ZINC000237287521 395909536 /nfs/dbraw/zinc/90/95/36/395909536.db2.gz FRBZJNHQPUPDEH-DLBZAZTESA-N 1 3 317.433 0.832 50 0 DCAAHO C[C@H](O)CN1CCC(C[N@H+](C)CCCS(C)(=O)=O)CC1 ZINC000069663281 415400288 /nfs/dbraw/zinc/40/02/88/415400288.db2.gz QUGJGOKMWGUXSY-ZDUSSCGKSA-N 1 3 306.472 0.446 50 0 DCAAHO C[C@H](O)CN1CCC(C[N@@H+](C)CCCS(C)(=O)=O)CC1 ZINC000069663281 415400291 /nfs/dbraw/zinc/40/02/91/415400291.db2.gz QUGJGOKMWGUXSY-ZDUSSCGKSA-N 1 3 306.472 0.446 50 0 DCAAHO CN1CCC(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)(c2ccccc2)CC1 ZINC000299776434 416067876 /nfs/dbraw/zinc/06/78/76/416067876.db2.gz BMDQVPHXSBZANT-CVEARBPZSA-N 1 3 317.433 0.489 50 0 DCAAHO Cc1ccc(OCC[NH3+])c(C(=O)NC[C@@H](O)CN2CCCC2)c1 ZINC000299779837 416068277 /nfs/dbraw/zinc/06/82/77/416068277.db2.gz LGEXMGONOVBEEW-CQSZACIVSA-N 1 3 321.421 0.519 50 0 DCAAHO CC(CO)(CO)N[C@@H]1c2ccccc2C2(CC[NH2+]CC2)[C@H]1O ZINC000072145109 685073499 /nfs/dbraw/zinc/07/34/99/685073499.db2.gz LJRXPNZPMNFUJR-CABCVRRESA-N 1 3 306.406 0.056 50 0 DCAAHO NC(=O)c1ccc(CN2CCC3(CC[NH2+]C[C@H]3CO)CC2)cc1 ZINC000097730272 395760320 /nfs/dbraw/zinc/76/03/20/395760320.db2.gz DFVVWLFCVXNSPC-INIZCTEOSA-N 1 3 317.433 0.970 50 0 DCAAHO Cc1nn(CCO)c(C)c1CN1CCC[C@@](O)(C[NH+](C)C)CC1 ZINC000072152179 685075870 /nfs/dbraw/zinc/07/58/70/685075870.db2.gz WONAHSVVLKHDCG-KRWDZBQOSA-N 1 3 324.469 0.771 50 0 DCAAHO C[NH2+]CCN1C(=O)CC[C@H]2CN(Cc3cnc(C)[nH]3)CC[C@H]21 ZINC000072435550 191166638 /nfs/dbraw/zinc/16/66/38/191166638.db2.gz VYJREUVKJMRWLZ-DZGCQCFKSA-N 1 3 305.426 0.750 50 0 DCAAHO OC[C@H]1CCCN(CCNc2ncnc3c2CC[NH2+]CC3)C1 ZINC000072462731 191172280 /nfs/dbraw/zinc/17/22/80/191172280.db2.gz OEBFEQQPQUVTSK-ZDUSSCGKSA-N 1 3 305.426 0.281 50 0 DCAAHO CN(CCNC(=O)N[C@@H]1CC[NH2+]C[C@H]1O)CCc1ccccc1 ZINC000426490397 257248592 /nfs/dbraw/zinc/24/85/92/257248592.db2.gz DPHVLXJNKQJMMZ-HZPDHXFCSA-N 1 3 320.437 0.183 50 0 DCAAHO CN1CCC(Oc2ncccc2C(=O)NCC[NH+](C)C)CC1 ZINC000253390170 396026298 /nfs/dbraw/zinc/02/62/98/396026298.db2.gz AGNYOCJPEZYHLH-UHFFFAOYSA-N 1 3 306.410 0.846 50 0 DCAAHO O=C(NC[C@@H](N1CC[NH2+]CC1)C(F)(F)F)[C@H]1CCCCN1 ZINC000261912120 396078836 /nfs/dbraw/zinc/07/88/36/396078836.db2.gz TZMRQBIFZPKRCJ-GHMZBOCLSA-N 1 3 308.348 0.081 50 0 DCAAHO Cn1cncc1C(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000289848118 415724381 /nfs/dbraw/zinc/72/43/81/415724381.db2.gz VEPONDYMRWDBRN-UHFFFAOYSA-N 1 3 305.426 0.709 50 0 DCAAHO Cc1n[nH]c(C)c1CN1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC000952873449 768937585 /nfs/dbraw/zinc/93/75/85/768937585.db2.gz XBYYGSBFMXBZAV-UHFFFAOYSA-N 1 3 321.469 0.601 50 0 DCAAHO Cc1n[nH]c(C)c1C[NH+]1CCC(N2CCN(CCO)CC2)CC1 ZINC000952873449 768937593 /nfs/dbraw/zinc/93/75/93/768937593.db2.gz XBYYGSBFMXBZAV-UHFFFAOYSA-N 1 3 321.469 0.601 50 0 DCAAHO [NH3+]CCOc1cccc(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)c1 ZINC000426584960 257245844 /nfs/dbraw/zinc/24/58/44/257245844.db2.gz YKTUDEUYOPUASU-HOTGVXAUSA-N 1 3 319.405 0.305 50 0 DCAAHO CC(C)[C@@H](NC(=O)C1CC[NH2+]CC1)c1nnc2n1CCNCC2 ZINC000067770439 396033325 /nfs/dbraw/zinc/03/33/25/396033325.db2.gz CAVNVZWIKMMLGL-CQSZACIVSA-N 1 3 320.441 0.237 50 0 DCAAHO CN1CCC(O)(C[NH2+][C@@H]2CCC(=O)N(CC3CC3)CC2)CC1 ZINC000584886967 396632479 /nfs/dbraw/zinc/63/24/79/396632479.db2.gz RIOJKZKNZDRHEE-OAHLLOKOSA-N 1 3 309.454 0.824 50 0 DCAAHO C[C@@H]([NH2+]CC1CCN(C[C@@H](O)c2ccccc2)CC1)C(N)=O ZINC000069895169 274246200 /nfs/dbraw/zinc/24/62/00/274246200.db2.gz DFKWCFCCKIEVSK-CZUORRHYSA-N 1 3 305.422 0.895 50 0 DCAAHO OC[C@@H]1CCCN(CCNc2ncnc3c2CC[NH2+]CC3)C1 ZINC000072462732 191172367 /nfs/dbraw/zinc/17/23/67/191172367.db2.gz OEBFEQQPQUVTSK-CYBMUJFWSA-N 1 3 305.426 0.281 50 0 DCAAHO Nc1nc(NCCCN2CCC(O)CC2)cc(C2CC([NH3+])C2)n1 ZINC000220674302 395849619 /nfs/dbraw/zinc/84/96/19/395849619.db2.gz XEODZXOQPZZDED-UHFFFAOYSA-N 1 3 320.441 0.522 50 0 DCAAHO COCCN1CCC[C@H]1CNC(=O)N1CC[C@@H](N2CC=CC2)C1 ZINC000229841844 395876845 /nfs/dbraw/zinc/87/68/45/395876845.db2.gz COWAKUPMGRTIFD-JKSUJKDBSA-N 1 3 322.453 0.753 50 0 DCAAHO COCC[N@@H+]1CCC[C@H]1CNC(=O)N1CC[C@@H](N2CC=CC2)C1 ZINC000229841844 395876847 /nfs/dbraw/zinc/87/68/47/395876847.db2.gz COWAKUPMGRTIFD-JKSUJKDBSA-N 1 3 322.453 0.753 50 0 DCAAHO COCC[N@H+]1CCC[C@H]1CNC(=O)N1CC[C@@H](N2CC=CC2)C1 ZINC000229841844 395876851 /nfs/dbraw/zinc/87/68/51/395876851.db2.gz COWAKUPMGRTIFD-JKSUJKDBSA-N 1 3 322.453 0.753 50 0 DCAAHO Cc1ccccc1CNC(=O)C[NH2+]CC1CCN(CCO)CC1 ZINC000078777008 396253860 /nfs/dbraw/zinc/25/38/60/396253860.db2.gz UEEAIZCXYWCEIP-UHFFFAOYSA-N 1 3 319.449 0.905 50 0 DCAAHO Cc1ccccc1CNC(=O)CNCC1CC[NH+](CCO)CC1 ZINC000078777008 396253864 /nfs/dbraw/zinc/25/38/64/396253864.db2.gz UEEAIZCXYWCEIP-UHFFFAOYSA-N 1 3 319.449 0.905 50 0 DCAAHO CC(C)(O)C[N@@H+]1CCC[C@H](c2cc(N3CCNCC3)n[nH]2)C1 ZINC000662338708 418402831 /nfs/dbraw/zinc/40/28/31/418402831.db2.gz UHSMHFIMOSATDN-ZDUSSCGKSA-N 1 3 307.442 0.770 50 0 DCAAHO CC(C)(O)C[N@H+]1CCC[C@H](c2cc(N3CCNCC3)n[nH]2)C1 ZINC000662338708 418402832 /nfs/dbraw/zinc/40/28/32/418402832.db2.gz UHSMHFIMOSATDN-ZDUSSCGKSA-N 1 3 307.442 0.770 50 0 DCAAHO CCc1nc2c(c(NC[C@H](O)CN3CCCC3)n1)CC[NH2+]CC2 ZINC000072419635 191157141 /nfs/dbraw/zinc/15/71/41/191157141.db2.gz ASAXNGKOCLYWJM-ZDUSSCGKSA-N 1 3 319.453 0.596 50 0 DCAAHO CC[C@@H](C)[C@H]([NH3+])C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000236897977 202059964 /nfs/dbraw/zinc/05/99/64/202059964.db2.gz JFPPWKAXZXRXJK-HIFRSBDPSA-N 1 3 310.442 0.126 50 0 DCAAHO Cc1cc(N2CC[NH+](CCCn3cccn3)CC2)nc(N)n1 ZINC000252495409 396021649 /nfs/dbraw/zinc/02/16/49/396021649.db2.gz OPXLXSMXECXYSP-UHFFFAOYSA-N 1 3 301.398 0.776 50 0 DCAAHO Cc1cc(N2CCN(C[C@@H]3CCCC[N@H+]3C)CC2)nc(N)n1 ZINC000069535238 415397423 /nfs/dbraw/zinc/39/74/23/415397423.db2.gz OMXQAFJJPCYOBF-AWEZNQCLSA-N 1 3 304.442 0.974 50 0 DCAAHO Cc1cc(N2CCN(C[C@@H]3CCCC[N@@H+]3C)CC2)nc(N)n1 ZINC000069535238 415397425 /nfs/dbraw/zinc/39/74/25/415397425.db2.gz OMXQAFJJPCYOBF-AWEZNQCLSA-N 1 3 304.442 0.974 50 0 DCAAHO COCC[NH+]1CCC(CN(C)C(=O)[C@@H](N)Cc2c[nH]cn2)CC1 ZINC000952978557 685601104 /nfs/dbraw/zinc/60/11/04/685601104.db2.gz ANJNGVYPVGYLTD-HNNXBMFYSA-N 1 3 323.441 0.096 50 0 DCAAHO O=C(C1CCN(CCO)CC1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000097757965 395760439 /nfs/dbraw/zinc/76/04/39/395760439.db2.gz JOQCQSIHGZNAPQ-UHFFFAOYSA-N 1 3 318.421 0.435 50 0 DCAAHO Nc1nc(C2CC([NH3+])C2)cc(N2CCN(CC3CC3)CC2)n1 ZINC000222509452 395852866 /nfs/dbraw/zinc/85/28/66/395852866.db2.gz YHMIRCQKDALMSE-UHFFFAOYSA-N 1 3 302.426 0.796 50 0 DCAAHO C[NH+](C)CCCNC[C@@H](O)COCc1ccc2c(c1)OCO2 ZINC000006839736 181397861 /nfs/dbraw/zinc/39/78/61/181397861.db2.gz GRPJYHXULRUHIY-CQSZACIVSA-N 1 3 310.394 0.834 50 0 DCAAHO CCSC[C@H](N)C(=O)N1CCN(C)C2(CC[NH+](C)CC2)C1 ZINC000067673187 280039538 /nfs/dbraw/zinc/03/95/38/280039538.db2.gz WZHLAAIPWMUKJH-ZDUSSCGKSA-N 1 3 314.499 0.305 50 0 DCAAHO CC[N@@H+]1CCC[C@@H]1CN1CCC(N2CCN(CCO)CC2)CC1 ZINC001529158842 1014509441 /nfs/dbraw/zinc/50/94/41/1014509441.db2.gz NZDDXVWINLSKEW-GOSISDBHSA-N 1 3 324.513 0.545 50 0 DCAAHO CC[N@H+]1CCC[C@@H]1CN1CCC(N2CCN(CCO)CC2)CC1 ZINC001529158842 1014509448 /nfs/dbraw/zinc/50/94/48/1014509448.db2.gz NZDDXVWINLSKEW-GOSISDBHSA-N 1 3 324.513 0.545 50 0 DCAAHO Cc1nncn1CCN1CCCN(C)C2(CC[NH+](C)CC2)C1 ZINC001506399187 1017253463 /nfs/dbraw/zinc/25/34/63/1017253463.db2.gz KXEXGVWUAYNKFM-UHFFFAOYSA-N 1 3 306.458 0.688 50 0 DCAAHO CNCC(=O)N1CCC[C@H](c2nccn2CCC[NH+](C)C)C1 ZINC000095511997 185376530 /nfs/dbraw/zinc/37/65/30/185376530.db2.gz GAJYUNFHGDNTMQ-AWEZNQCLSA-N 1 3 307.442 0.760 50 0 DCAAHO Cc1cc(C(F)(F)F)nn1CC[NH2+]C[C@@]1(O)CCCNC1 ZINC000072428704 191161666 /nfs/dbraw/zinc/16/16/66/191161666.db2.gz RYMKJWZPSQUDTE-GFCCVEGCSA-N 1 3 306.332 0.914 50 0 DCAAHO CCn1c(CC2CC[NH2+]CC2)nn(C[C@@H]2CCN(C)C2)c1=O ZINC000065369856 184329379 /nfs/dbraw/zinc/32/93/79/184329379.db2.gz NCAJOVAZZCBRED-CQSZACIVSA-N 1 3 307.442 0.559 50 0 DCAAHO CC(C)[C@H](NC(=O)C1CC[NH2+]CC1)c1nnc2n1CCNCC2 ZINC000067770436 396033344 /nfs/dbraw/zinc/03/33/44/396033344.db2.gz CAVNVZWIKMMLGL-AWEZNQCLSA-N 1 3 320.441 0.237 50 0 DCAAHO Cc1c[nH+]ccc1N1CCCN(C(=O)C[C@@H]2CNCCO2)CC1 ZINC000091893596 302386570 /nfs/dbraw/zinc/38/65/70/302386570.db2.gz PBUZMQULNFQGJP-OAHLLOKOSA-N 1 3 318.421 0.807 50 0 DCAAHO CCc1ccc([C@H](CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)N(C)C)cc1 ZINC000236980574 202107090 /nfs/dbraw/zinc/10/70/90/202107090.db2.gz IZWXRACUKWBERK-PMPSAXMXSA-N 1 3 305.422 0.691 50 0 DCAAHO CC(C)[C@H](N)C(=O)N1CCN(CC[NH+]2[C@@H](C)CC[C@@H]2C)CC1 ZINC000236725998 395896404 /nfs/dbraw/zinc/89/64/04/395896404.db2.gz SUFRHHRTGXEEEU-JYJNAYRXSA-N 1 3 310.486 0.987 50 0 DCAAHO CN(C(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C1CCN(Cc2ccccc2)CC1 ZINC000237287397 395909662 /nfs/dbraw/zinc/90/96/62/395909662.db2.gz FRBZJNHQPUPDEH-SJORKVTESA-N 1 3 317.433 0.832 50 0 DCAAHO C[NH+](C)[C@@H]1CCN(CC(=O)N2CCN(CC3CCCC3)CC2)C1 ZINC000584903471 396637109 /nfs/dbraw/zinc/63/71/09/396637109.db2.gz WYPDYYTWVOVWSF-QGZVFWFLSA-N 1 3 322.497 0.957 50 0 DCAAHO COCCC[N@@H+]1CCC2(CCN(CCO)CC2)[C@H](CO)C1 ZINC000097819627 292350581 /nfs/dbraw/zinc/35/05/81/292350581.db2.gz CVPUJHQHUSTKFI-HNNXBMFYSA-N 1 3 300.443 0.412 50 0 DCAAHO COCCC[N@H+]1CCC2(CCN(CCO)CC2)[C@H](CO)C1 ZINC000097819627 292350583 /nfs/dbraw/zinc/35/05/83/292350583.db2.gz CVPUJHQHUSTKFI-HNNXBMFYSA-N 1 3 300.443 0.412 50 0 DCAAHO Cc1cc(N2CCCN(c3cc(C)[nH+]c(N)n3)CC2)nc(N)n1 ZINC000045725746 415252398 /nfs/dbraw/zinc/25/23/98/415252398.db2.gz NEPLNTIZRHWBFF-UHFFFAOYSA-N 1 3 314.397 0.765 50 0 DCAAHO O=C(NCc1ccccc1CN1CCC(O)CC1)[C@@H]1CC[NH2+]C1 ZINC000238153066 416329724 /nfs/dbraw/zinc/32/97/24/416329724.db2.gz KDAFLAVZEBTUGY-OAHLLOKOSA-N 1 3 317.433 0.869 50 0 DCAAHO COCCN1CCC[C@H]1CNC(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000246574488 416332005 /nfs/dbraw/zinc/33/20/05/416332005.db2.gz ZMYUTQVWQODZLE-PMPSAXMXSA-N 1 3 324.469 0.975 50 0 DCAAHO COCCN1CCC[C@H]1CNC(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000246574488 416332006 /nfs/dbraw/zinc/33/20/06/416332006.db2.gz ZMYUTQVWQODZLE-PMPSAXMXSA-N 1 3 324.469 0.975 50 0 DCAAHO CN(C)C[C@H](O)CNC(=O)NCc1cccc(C[NH+](C)C)c1 ZINC000534578692 334288625 /nfs/dbraw/zinc/28/86/25/334288625.db2.gz AZSSFYXGIDFYDA-OAHLLOKOSA-N 1 3 308.426 0.470 50 0 DCAAHO CN1CCCN(CC(=O)N2CCC3(C2)CC[NH+](C)CC3)CC1 ZINC000823770080 758266699 /nfs/dbraw/zinc/26/66/99/758266699.db2.gz LPVLIHTYHBYDKV-UHFFFAOYSA-N 1 3 308.470 0.568 50 0 DCAAHO C[C@H]([NH2+]CC1CCN(C[C@H](O)c2ccccc2)CC1)C(N)=O ZINC000069895162 274511900 /nfs/dbraw/zinc/51/19/00/274511900.db2.gz DFKWCFCCKIEVSK-BBRMVZONSA-N 1 3 305.422 0.895 50 0 DCAAHO CN1CCOC[C@H](CNC(=O)c2cccc(OCC[NH3+])c2)C1 ZINC000426398020 257252362 /nfs/dbraw/zinc/25/23/62/257252362.db2.gz HBKPURGSZOORGT-CYBMUJFWSA-N 1 3 307.394 0.332 50 0 DCAAHO O=C(Nc1ccccc1)N1CCC(NC[C@]2(O)CC[NH2+]C2)CC1 ZINC000077353790 396219585 /nfs/dbraw/zinc/21/95/85/396219585.db2.gz CUEABKUTLBSEPN-KRWDZBQOSA-N 1 3 318.421 0.997 50 0 DCAAHO O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)NCCN1CCCC1 ZINC000426489432 257249614 /nfs/dbraw/zinc/24/96/14/257249614.db2.gz WQRDHQBSZVIGIO-CQSZACIVSA-N 1 3 305.426 0.562 50 0 DCAAHO CCCCc1nc(C)cc(NCCNC(=O)[C@@H]2C[C@@H](N)C[NH2+]2)n1 ZINC000067774504 396033524 /nfs/dbraw/zinc/03/35/24/396033524.db2.gz CKOOXTZYDDEUGO-OLZOCXBDSA-N 1 3 320.441 0.345 50 0 DCAAHO CCN1CCN(CCN2CC3(CC[NH+](C)CC3)OC2=O)CC1 ZINC000072424849 191160202 /nfs/dbraw/zinc/16/02/02/191160202.db2.gz VLHGUXCCWJLXDM-UHFFFAOYSA-N 1 3 310.442 0.541 50 0 DCAAHO CCN(CC)Cc1cnc2c(C(=O)N[C@@H]3CC[NH2+]C3)cnn2c1 ZINC000071278569 284738567 /nfs/dbraw/zinc/73/85/67/284738567.db2.gz NDDFXKWVYIATCK-CYBMUJFWSA-N 1 3 316.409 0.663 50 0 DCAAHO NC(=O)c1ccc(CN2CCC3(CC[NH2+]C[C@@H]3CO)CC2)cc1 ZINC000097730271 395760176 /nfs/dbraw/zinc/76/01/76/395760176.db2.gz DFVVWLFCVXNSPC-MRXNPFEDSA-N 1 3 317.433 0.970 50 0 DCAAHO Cc1cc2nc(CNC(=O)C34CNCC3C[NH2+]C4)[nH]c2cc1C ZINC000067955559 396040422 /nfs/dbraw/zinc/04/04/22/396040422.db2.gz XFNMDVBGOGBCRG-UHFFFAOYSA-N 1 3 313.405 0.605 50 0 DCAAHO COC[C@@H](O)C[NH+]1CCC(CN2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000171972822 198019470 /nfs/dbraw/zinc/01/94/70/198019470.db2.gz VIPHPQNBLSRNEN-LZWOXQAQSA-N 1 3 300.443 0.815 50 0 DCAAHO Nc1nc(NCCN2CCC(CO)CC2)cc([C@H]2C[C@@H]([NH3+])C2)n1 ZINC000244795933 395925143 /nfs/dbraw/zinc/92/51/43/395925143.db2.gz RQAOGZUYKBFWER-BETUJISGSA-N 1 3 320.441 0.380 50 0 DCAAHO COCCN1CCC[C@@H]1CNC(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000246574483 416332146 /nfs/dbraw/zinc/33/21/46/416332146.db2.gz ZMYUTQVWQODZLE-OAGGEKHMSA-N 1 3 324.469 0.975 50 0 DCAAHO COCCN1CCC[C@@H]1CNC(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000246574483 416332147 /nfs/dbraw/zinc/33/21/47/416332147.db2.gz ZMYUTQVWQODZLE-OAGGEKHMSA-N 1 3 324.469 0.975 50 0 DCAAHO CN(C)C[C@@H](O)CNC(=O)NCc1cccc(C[NH+](C)C)c1 ZINC000534578691 334288717 /nfs/dbraw/zinc/28/87/17/334288717.db2.gz AZSSFYXGIDFYDA-HNNXBMFYSA-N 1 3 308.426 0.470 50 0 DCAAHO O[C@H]1CN(c2ncnc3c2CC[NH2+]CC3)C[C@@H]1N1CCCCC1 ZINC000072480777 191181918 /nfs/dbraw/zinc/18/19/18/191181918.db2.gz QVHNBTOXONMIDK-HOTGVXAUSA-N 1 3 317.437 0.200 50 0 DCAAHO CC(C)[C@H]([NH3+])C(=O)N1CCN(c2ccc(CN(C)C)cn2)CC1 ZINC000182167567 396247810 /nfs/dbraw/zinc/24/78/10/396247810.db2.gz JNKQQXTXOXYKAT-INIZCTEOSA-N 1 3 319.453 0.775 50 0 DCAAHO O=C(Nc1ccccc1)N1CCC(NC[C@@]2(O)CC[NH2+]C2)CC1 ZINC000077353792 396219422 /nfs/dbraw/zinc/21/94/22/396219422.db2.gz CUEABKUTLBSEPN-QGZVFWFLSA-N 1 3 318.421 0.997 50 0 DCAAHO CN(C[C@@H]1CC[N@H+](C)C1(C)C)C(=O)CN1CCCN(C)CC1 ZINC000584886733 396632211 /nfs/dbraw/zinc/63/22/11/396632211.db2.gz XHJRIANIFKIOFU-HNNXBMFYSA-N 1 3 310.486 0.813 50 0 DCAAHO CN(C[C@@H]1CC[N@@H+](C)C1(C)C)C(=O)CN1CCCN(C)CC1 ZINC000584886733 396632212 /nfs/dbraw/zinc/63/22/12/396632212.db2.gz XHJRIANIFKIOFU-HNNXBMFYSA-N 1 3 310.486 0.813 50 0 DCAAHO CCN(CC)CCCNC1=[NH+][C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000002958803 279099800 /nfs/dbraw/zinc/09/98/00/279099800.db2.gz OYHMKDWDQAWHLY-MNOVXSKESA-N 1 3 305.469 0.576 50 0 DCAAHO CC(C)C[C@H](NC(=O)C1(N)CC1)c1nnc2n1CC[NH2+]CC2 ZINC000067822127 396035010 /nfs/dbraw/zinc/03/50/10/396035010.db2.gz VVLREFMDONLTMB-NSHDSACASA-N 1 3 306.414 0.119 50 0 DCAAHO CC(C)[C@H](N)C(=O)N1CCN(CC[NH+]2[C@H](C)CC[C@H]2C)CC1 ZINC000236726062 280272593 /nfs/dbraw/zinc/27/25/93/280272593.db2.gz SUFRHHRTGXEEEU-OAGGEKHMSA-N 1 3 310.486 0.987 50 0 DCAAHO