smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1nc(Cl)nc(N2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)c1[N+](=O)[O-] ZINC001164745662 720646079 /nfs/dbraw/zinc/64/60/79/720646079.db2.gz UUKUXTBMJWGMND-GHMZBOCLSA-N 0 1 435.828 0.957 20 5 ICBDMN COC(=O)c1nc(Cl)nc(N2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)c1[N+](=O)[O-] ZINC001164745663 720644275 /nfs/dbraw/zinc/64/42/75/720644275.db2.gz UUKUXTBMJWGMND-MNOVXSKESA-N 0 1 435.828 0.957 20 5 ICBDMN COC(=O)c1nc(Cl)nc(N2CCN3C[C@@H](Oc4cncnc4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164745664 720644586 /nfs/dbraw/zinc/64/45/86/720644586.db2.gz UUKUXTBMJWGMND-QWRGUYRKSA-N 0 1 435.828 0.957 20 5 ICBDMN COC(=O)c1nc(Cl)nc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164745665 720645966 /nfs/dbraw/zinc/64/59/66/720645966.db2.gz UUKUXTBMJWGMND-WDEREUQCSA-N 0 1 435.828 0.957 20 5 ICBDMN CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCn3cc(CN4CCN(C)CC4)nc3C2)n1 ZINC001164795928 721521835 /nfs/dbraw/zinc/52/18/35/721521835.db2.gz UZUGCJOHPHCJOM-UHFFFAOYSA-N 0 1 429.485 0.616 20 5 ICBDMN COc1nc(N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)nc(OC)c1[N+](=O)[O-] ZINC001164868567 721272553 /nfs/dbraw/zinc/27/25/53/721272553.db2.gz CMDTVJBIHAOFLN-UHFFFAOYSA-N 0 1 438.485 0.409 20 5 ICBDMN COC(=O)c1cnc(N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)c([N+](=O)[O-])c1 ZINC001164869354 721267865 /nfs/dbraw/zinc/26/78/65/721267865.db2.gz LIVOQGQSJBLYKO-UHFFFAOYSA-N 0 1 435.481 0.783 20 5 ICBDMN COC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)COCCN(CC(=O)N(C)C)C2 ZINC001164870514 721263381 /nfs/dbraw/zinc/26/33/81/721263381.db2.gz ZPESJPCPNUWBOX-UHFFFAOYSA-N 0 1 435.481 0.783 20 5 ICBDMN CN(C)C(=O)CN1CCOCC2(CCN(c3cc([N+](=O)[O-])cc(Cl)[n+]3[O-])CC2)C1 ZINC001164872418 721278996 /nfs/dbraw/zinc/27/89/96/721278996.db2.gz CLBVNRLJFWHMCZ-UHFFFAOYSA-N 0 1 427.889 0.889 20 5 ICBDMN CN(C)C(=O)CN1CCOCC2(CCN(c3c(Cl)[n+]([O-])ccc3[N+](=O)[O-])CC2)C1 ZINC001164873589 721275270 /nfs/dbraw/zinc/27/52/70/721275270.db2.gz OVLIQUNISRLRTA-UHFFFAOYSA-N 0 1 427.889 0.889 20 5 ICBDMN CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)n1 ZINC001164873795 721293351 /nfs/dbraw/zinc/29/33/51/721293351.db2.gz AOJCANNOZPQLRM-UHFFFAOYSA-N 0 1 449.512 0.659 20 5 ICBDMN COC(=O)c1ccnc(N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)c1[N+](=O)[O-] ZINC001164875512 721275718 /nfs/dbraw/zinc/27/57/18/721275718.db2.gz WQJMNPZFWWVEGC-UHFFFAOYSA-N 0 1 435.481 0.783 20 5 ICBDMN COC(=O)c1ccc([N+](=O)[O-])c(N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)n1 ZINC001164877881 721292658 /nfs/dbraw/zinc/29/26/58/721292658.db2.gz PNDQUFCHAMTENJ-UHFFFAOYSA-N 0 1 435.481 0.783 20 5 ICBDMN CNS(=O)(=O)[C@H]1CCN(C(=O)Nc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])C1 ZINC001467372728 1069002535 /nfs/dbraw/zinc/00/25/35/1069002535.db2.gz UVCYLHPIUWOTMY-AWEZNQCLSA-N 0 1 426.499 0.502 20 5 ICBDMN CNS(=O)(=O)[C@@H]1CCN(C(=O)Nc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])C1 ZINC001467372729 1069002748 /nfs/dbraw/zinc/00/27/48/1069002748.db2.gz UVCYLHPIUWOTMY-CQSZACIVSA-N 0 1 426.499 0.502 20 5 ICBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)N3CCN(Cc4nc[nH]n4)CC3)c2)CC1 ZINC001467372985 1069002417 /nfs/dbraw/zinc/00/24/17/1069002417.db2.gz XCSHREHYRVJHRY-UHFFFAOYSA-N 0 1 429.485 0.814 20 5 ICBDMN CN1CC[C@H](N2CCC(NC(=O)CNC(=O)NCc3ccc([N+](=O)[O-])cc3)CC2)C1=O ZINC001467864157 1069040625 /nfs/dbraw/zinc/04/06/25/1069040625.db2.gz PEESOAZYTONODG-KRWDZBQOSA-N 0 1 432.481 0.205 20 5 ICBDMN CN1CC[C@@H](N2CCC(NC(=O)CNC(=O)NCc3ccc([N+](=O)[O-])cc3)CC2)C1=O ZINC001467864158 1069041309 /nfs/dbraw/zinc/04/13/09/1069041309.db2.gz PEESOAZYTONODG-QGZVFWFLSA-N 0 1 432.481 0.205 20 5 ICBDMN COc1cc(CCNC(=O)NC[C@@]2(CO)COC[C@@H]3CCCN32)c([N+](=O)[O-])cc1OC ZINC001468059074 1069070558 /nfs/dbraw/zinc/07/05/58/1069070558.db2.gz ABOULNHHSHHFIC-MGPUTAFESA-N 0 1 438.481 0.679 20 5 ICBDMN O=C(NCCN1CCC(O)CC1)[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC001468122836 1069078827 /nfs/dbraw/zinc/07/88/27/1069078827.db2.gz SLLRUBRRHKGURG-HNNXBMFYSA-N 0 1 440.522 0.568 20 5 ICBDMN O=C(NCCN1CCC(O)CC1)[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC001468122837 1069078751 /nfs/dbraw/zinc/07/87/51/1069078751.db2.gz SLLRUBRRHKGURG-OAHLLOKOSA-N 0 1 440.522 0.568 20 5 ICBDMN COCC(C)(C)N1CCN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001468381263 1069112461 /nfs/dbraw/zinc/11/24/61/1069112461.db2.gz KPSNIGHCOLQTLL-UHFFFAOYSA-N 0 1 443.526 0.625 20 5 ICBDMN O=C(N[C@H]1CCN(CCN2CCOCC2)C1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC001468742711 1069158110 /nfs/dbraw/zinc/15/81/10/1069158110.db2.gz AQPVBHCOXACYCH-KRWDZBQOSA-N 0 1 433.513 0.228 20 5 ICBDMN O=C(N[C@@H]1CCN(CCN2CCOCC2)C1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC001468742714 1069158513 /nfs/dbraw/zinc/15/85/13/1069158513.db2.gz AQPVBHCOXACYCH-QGZVFWFLSA-N 0 1 433.513 0.228 20 5 ICBDMN O=C(N[C@H]1CCCN(CCN2CCOCC2)C1)N1CCC(n2ccc([N+](=O)[O-])n2)CC1 ZINC001471181169 1069399310 /nfs/dbraw/zinc/39/93/10/1069399310.db2.gz CFGONUJPZLOAOG-KRWDZBQOSA-N 0 1 435.529 0.934 20 5 ICBDMN O=C(N[C@@H]1CCCN(CCN2CCOCC2)C1)N1CCC(n2ccc([N+](=O)[O-])n2)CC1 ZINC001471181170 1069399262 /nfs/dbraw/zinc/39/92/62/1069399262.db2.gz CFGONUJPZLOAOG-QGZVFWFLSA-N 0 1 435.529 0.934 20 5 ICBDMN O=C(N[C@@H]1CCCN(CCN2CCOCC2)C1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC001471182533 1069400047 /nfs/dbraw/zinc/40/00/47/1069400047.db2.gz RHVRZWSQSLVKFG-GOSISDBHSA-N 0 1 447.540 0.618 20 5 ICBDMN O=C(N[C@H]1CCCN(CCN2CCOCC2)C1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC001471182534 1069400084 /nfs/dbraw/zinc/40/00/84/1069400084.db2.gz RHVRZWSQSLVKFG-SFHVURJKSA-N 0 1 447.540 0.618 20 5 ICBDMN CN(CCN1CC2(C1)CCOCC2)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC001471317633 1069415462 /nfs/dbraw/zinc/41/54/62/1069415462.db2.gz OQALQSJAXOKDIW-UHFFFAOYSA-N 0 1 426.495 0.444 20 5 ICBDMN C[C@]1(NC(=O)C(F)(F)F)CCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C1 ZINC001471332681 1069418561 /nfs/dbraw/zinc/41/85/61/1069418561.db2.gz VWJNGRPQMCHIGZ-INIZCTEOSA-N 0 1 430.339 0.990 20 5 ICBDMN C[C@@]1(NC(=O)C(F)(F)F)CCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C1 ZINC001471332683 1069418457 /nfs/dbraw/zinc/41/84/57/1069418457.db2.gz VWJNGRPQMCHIGZ-MRXNPFEDSA-N 0 1 430.339 0.990 20 5 ICBDMN O=C(N[C@H]1CCCN(CCN2CCOCC2)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC001471538231 1069452129 /nfs/dbraw/zinc/45/21/29/1069452129.db2.gz OACYMIOVLCNAHO-DLBZAZTESA-N 0 1 449.508 0.705 20 5 ICBDMN O=C(N[C@@H]1CCCN(CCN2CCOCC2)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC001471538232 1069452497 /nfs/dbraw/zinc/45/24/97/1069452497.db2.gz OACYMIOVLCNAHO-IAGOWNOFSA-N 0 1 449.508 0.705 20 5 ICBDMN O=C(N[C@H]1CCCN(CCN2CCOCC2)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC001471538233 1069452664 /nfs/dbraw/zinc/45/26/64/1069452664.db2.gz OACYMIOVLCNAHO-IRXDYDNUSA-N 0 1 449.508 0.705 20 5 ICBDMN O=C(N[C@@H]1CCCN(CCN2CCOCC2)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC001471538234 1069452635 /nfs/dbraw/zinc/45/26/35/1069452635.db2.gz OACYMIOVLCNAHO-SJORKVTESA-N 0 1 449.508 0.705 20 5 ICBDMN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCCN1C[C@H]2CC[C@@H](C1)O2 ZINC001472785239 1069575957 /nfs/dbraw/zinc/57/59/57/1069575957.db2.gz UBNXLOKFTXIXMK-GASCZTMLSA-N 0 1 426.495 0.891 20 5 ICBDMN C[C@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CC1 ZINC001473597952 1069607179 /nfs/dbraw/zinc/60/71/79/1069607179.db2.gz LMEXGNRXWGIKAB-AWEZNQCLSA-N 0 1 426.495 0.273 20 5 ICBDMN C[C@@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CC1 ZINC001473597956 1069607128 /nfs/dbraw/zinc/60/71/28/1069607128.db2.gz LMEXGNRXWGIKAB-CQSZACIVSA-N 0 1 426.495 0.273 20 5 ICBDMN CN1C[C@H]2CC[C@@H](C1)N2CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001473700999 1069621723 /nfs/dbraw/zinc/62/17/23/1069621723.db2.gz ZFFQGRSNQQDJGB-CALCHBBNSA-N 0 1 437.522 0.206 20 5 ICBDMN CN1CCN(CCCS(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC001474885822 1069670901 /nfs/dbraw/zinc/67/09/01/1069670901.db2.gz KEZSTNYUAQXLMQ-UHFFFAOYSA-N 0 1 425.555 0.680 20 5 ICBDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCNC(=O)c2cccc(Br)c2)n1 ZINC001474916852 1069675168 /nfs/dbraw/zinc/67/51/68/1069675168.db2.gz AQDPHIQQDSRTRU-UHFFFAOYSA-N 0 1 432.256 0.799 20 5 ICBDMN O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2nnc[nH]2)CC1 ZINC001475462706 1069754183 /nfs/dbraw/zinc/75/41/83/1069754183.db2.gz QJISTKYVROPPGR-UHFFFAOYSA-N 0 1 431.272 0.982 20 5 ICBDMN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3nnc[nH]3)CC2)c(Br)c1 ZINC001475462760 1069754389 /nfs/dbraw/zinc/75/43/89/1069754389.db2.gz TXWTWFGPJVJECY-UHFFFAOYSA-N 0 1 431.272 0.982 20 5 ICBDMN COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC(N2CCN(C)CC2)CC1 ZINC001475596306 1069785628 /nfs/dbraw/zinc/78/56/28/1069785628.db2.gz ANEKLIXCYKOSRL-UHFFFAOYSA-N 0 1 426.495 0.782 20 5 ICBDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCc2c(I)cnn2C)n1 ZINC001475611747 1069790218 /nfs/dbraw/zinc/79/02/18/1069790218.db2.gz WBKOFQDLGMRBEN-UHFFFAOYSA-N 0 1 426.196 0.145 20 5 ICBDMN COC(=O)c1ccc(S(=O)(=O)N2CC(CNC(=O)C(F)(F)F)C2)cc1[N+](=O)[O-] ZINC001475612692 1069790859 /nfs/dbraw/zinc/79/08/59/1069790859.db2.gz DLHZPXQHTUMTOH-UHFFFAOYSA-N 0 1 425.341 0.680 20 5 ICBDMN O=C(NCC1CN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)C1)C(F)(F)F ZINC001475612756 1069790730 /nfs/dbraw/zinc/79/07/30/1069790730.db2.gz GTDQGTZNTUQXAQ-UHFFFAOYSA-N 0 1 425.341 0.665 20 5 ICBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)CC1 ZINC001477129334 1069906836 /nfs/dbraw/zinc/90/68/36/1069906836.db2.gz CHCAUCIOHVQGRP-UHFFFAOYSA-N 0 1 445.524 0.775 20 5 ICBDMN CN(CCCNC(=O)Nc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-])S(C)(=O)=O ZINC001477130183 1069906849 /nfs/dbraw/zinc/90/68/49/1069906849.db2.gz GPJOJUWLKDVYOE-UHFFFAOYSA-N 0 1 428.515 0.750 20 5 ICBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)NCCOCCS(C)(=O)=O)c2)CC1 ZINC001477130236 1069906988 /nfs/dbraw/zinc/90/69/88/1069906988.db2.gz ICPRKTPGSARAAP-UHFFFAOYSA-N 0 1 429.499 0.529 20 5 ICBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)N3CCO[C@H](CS(C)(=O)=O)C3)c2)CC1 ZINC001477130342 1069906824 /nfs/dbraw/zinc/90/68/24/1069906824.db2.gz LDLFGFOLOCOPQA-HNNXBMFYSA-N 0 1 441.510 0.624 20 5 ICBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)N3CCO[C@@H](CS(C)(=O)=O)C3)c2)CC1 ZINC001477130343 1069907041 /nfs/dbraw/zinc/90/70/41/1069907041.db2.gz LDLFGFOLOCOPQA-OAHLLOKOSA-N 0 1 441.510 0.624 20 5 ICBDMN CN(C)C(=O)CN1CCN(C(=O)Nc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])CC1 ZINC001477130456 1069907020 /nfs/dbraw/zinc/90/70/20/1069907020.db2.gz PCHVOACVEWNOLL-UHFFFAOYSA-N 0 1 433.513 0.584 20 5 ICBDMN CO[C@@]1(CNC(=O)Nc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])CCS(=O)(=O)C1 ZINC001477130872 1069907066 /nfs/dbraw/zinc/90/70/66/1069907066.db2.gz XGNOKLCPIYOMSD-GOSISDBHSA-N 0 1 441.510 0.672 20 5 ICBDMN CO[C@]1(CNC(=O)Nc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])CCS(=O)(=O)C1 ZINC001477130873 1069906957 /nfs/dbraw/zinc/90/69/57/1069906957.db2.gz XGNOKLCPIYOMSD-SFHVURJKSA-N 0 1 441.510 0.672 20 5 ICBDMN C[C@@H](CN1CCN(C)CC1)NC(=O)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001477813390 1069951896 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