smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(CCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)[C@H](C)CS(C)(=O)=O)[nH+]1 ZINC001304482069 1067561665 /nfs/dbraw/zinc/56/16/65/1067561665.db2.gz KPIVGMCBIOHPAL-QGZVFWFLSA-N 1 2 472.571 3.059 20 5 JGBDLO CC(C)CN1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccc(N(C)C)[nH+]c2)[C@H](C)C1=O ZINC001303184090 1067716815 /nfs/dbraw/zinc/71/68/15/1067716815.db2.gz PJCIYBIQUNRSJE-GOSISDBHSA-N 1 2 492.584 3.056 20 5 JGBDLO COCCN1CC[N@H+](C)C2(CCN(c3ccc4ccc5ccc(Cl)nc5c4n3)CC2)C1=O ZINC001164641186 719275001 /nfs/dbraw/zinc/27/50/01/719275001.db2.gz TUAVFQDCBBGKFD-UHFFFAOYSA-N 1 2 453.974 3.196 20 5 JGBDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc4ccc5ccc(Cl)nc5c4n3)CC2)C1=O ZINC001164641186 719275004 /nfs/dbraw/zinc/27/50/04/719275004.db2.gz TUAVFQDCBBGKFD-UHFFFAOYSA-N 1 2 453.974 3.196 20 5 JGBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nccc5cc([N+](=O)[O-])ccc54)CC3)C2=O)cs1 ZINC001164821870 720385920 /nfs/dbraw/zinc/38/59/20/720385920.db2.gz KKENOEDOAJOQEX-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nccc5cc([N+](=O)[O-])ccc54)CC3)C2=O)cs1 ZINC001164821870 720385927 /nfs/dbraw/zinc/38/59/27/720385927.db2.gz KKENOEDOAJOQEX-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164914665 721800821 /nfs/dbraw/zinc/80/08/21/721800821.db2.gz PKZCFBRPRQNYLX-QHCPKHFHSA-N 1 2 469.929 3.299 20 5 JGBDLO O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164914665 721800823 /nfs/dbraw/zinc/80/08/23/721800823.db2.gz PKZCFBRPRQNYLX-QHCPKHFHSA-N 1 2 469.929 3.299 20 5 JGBDLO Cc1ccc(-c2ccc(N3CCC4(CC3)C(=O)NCC[N@H+]4Cc3ccccc3)nn2)cc1[N+](=O)[O-] ZINC001164948432 721976837 /nfs/dbraw/zinc/97/68/37/721976837.db2.gz ZBSQCFYFKCMWRI-UHFFFAOYSA-N 1 2 472.549 3.331 20 5 JGBDLO Cc1ccc(-c2ccc(N3CCC4(CC3)C(=O)NCC[N@@H+]4Cc3ccccc3)nn2)cc1[N+](=O)[O-] ZINC001164948432 721976841 /nfs/dbraw/zinc/97/68/41/721976841.db2.gz ZBSQCFYFKCMWRI-UHFFFAOYSA-N 1 2 472.549 3.331 20 5 JGBDLO Cc1cc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164947377 721979831 /nfs/dbraw/zinc/97/98/31/721979831.db2.gz HCUVYBLMGCGCGN-UHFFFAOYSA-N 1 2 472.549 3.331 20 5 JGBDLO Cc1cc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164947377 721979832 /nfs/dbraw/zinc/97/98/32/721979832.db2.gz HCUVYBLMGCGCGN-UHFFFAOYSA-N 1 2 472.549 3.331 20 5 JGBDLO Cc1cccc(CCCn2c(C(=O)N3CCCC3)nnc2N(C)CCc2cccc([N+](=O)[O-])c2)[nH+]1 ZINC001304481291 1067561020 /nfs/dbraw/zinc/56/10/20/1067561020.db2.gz DPEQODGFSANODN-UHFFFAOYSA-N 1 2 477.569 3.437 20 5 JGBDLO CC(C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC001303072843 1067607342 /nfs/dbraw/zinc/60/73/42/1067607342.db2.gz GMXRPAHIUIXGJR-HSZRJFAPSA-N 1 2 485.633 3.131 20 5 JGBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(NC(C)=O)nc(C)c1[N+](=O)[O-])CC2 ZINC001164665442 719355989 /nfs/dbraw/zinc/35/59/89/719355989.db2.gz XJBVCFAOELQOSS-UHFFFAOYSA-N 1 2 490.568 3.346 20 5 JGBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(NC(C)=O)nc(C)c1[N+](=O)[O-])CC2 ZINC001164665442 719355993 /nfs/dbraw/zinc/35/59/93/719355993.db2.gz XJBVCFAOELQOSS-UHFFFAOYSA-N 1 2 490.568 3.346 20 5 JGBDLO CCOC(=O)c1nc(Cl)nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164668397 719494967 /nfs/dbraw/zinc/49/49/67/719494967.db2.gz PITHGHUQFWNVBU-UHFFFAOYSA-N 1 2 493.923 3.225 20 5 JGBDLO CCOC(=O)c1nc(Cl)nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164668397 719494968 /nfs/dbraw/zinc/49/49/68/719494968.db2.gz PITHGHUQFWNVBU-UHFFFAOYSA-N 1 2 493.923 3.225 20 5 JGBDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)n1 ZINC001164698211 719878791 /nfs/dbraw/zinc/87/87/91/719878791.db2.gz DOYCTKNTWFUNEB-FDDCHVKYSA-N 1 2 458.490 3.029 20 5 JGBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc5ccc([N+](=O)[O-])cc5n4)CC3)C2=O)cs1 ZINC001164825629 720366355 /nfs/dbraw/zinc/36/63/55/720366355.db2.gz SBPACFQJVMJRJO-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc5ccc([N+](=O)[O-])cc5n4)CC3)C2=O)cs1 ZINC001164825629 720366361 /nfs/dbraw/zinc/36/63/61/720366361.db2.gz SBPACFQJVMJRJO-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc5cccc([N+](=O)[O-])c5n4)CC3)C2=O)cs1 ZINC001164826593 720367737 /nfs/dbraw/zinc/36/77/37/720367737.db2.gz XJTFZRKWUGKOBP-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc5cccc([N+](=O)[O-])c5n4)CC3)C2=O)cs1 ZINC001164826593 720367741 /nfs/dbraw/zinc/36/77/41/720367741.db2.gz XJTFZRKWUGKOBP-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO CCc1cc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164913190 721797044 /nfs/dbraw/zinc/79/70/44/721797044.db2.gz AQJAJULLDPOCHE-AREMUKBSSA-N 1 2 490.564 3.117 20 5 JGBDLO CCc1cc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164913190 721797046 /nfs/dbraw/zinc/79/70/46/721797046.db2.gz AQJAJULLDPOCHE-AREMUKBSSA-N 1 2 490.564 3.117 20 5 JGBDLO CN(CCc1ccccc1[N+](=O)[O-])c1nnc(C(C)(C)C)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001298618311 1064389629 /nfs/dbraw/zinc/38/96/29/1064389629.db2.gz LYHKXTUPOXKBAR-UHFFFAOYSA-N 1 2 479.585 3.443 20 5 JGBDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@H]1CCCO[C@H]1C(C)(C)C ZINC001298732645 1064547122 /nfs/dbraw/zinc/54/71/22/1064547122.db2.gz DDVMTTJQZYYMEM-IFMALSPDSA-N 1 2 486.617 3.463 20 5 JGBDLO COCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001301824620 1066787312 /nfs/dbraw/zinc/78/73/12/1066787312.db2.gz IVJPDMWVNJRQBB-UHFFFAOYSA-N 1 2 466.546 3.048 20 5 JGBDLO CC(C)CN1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccc(N(C)C)[nH+]c2)[C@@H](C)C1=O ZINC001303184093 1067717350 /nfs/dbraw/zinc/71/73/50/1067717350.db2.gz PJCIYBIQUNRSJE-SFHVURJKSA-N 1 2 492.584 3.056 20 5 JGBDLO CC(C)NC(=O)CN(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1Cc1cc[nH+]c(N2CCCCC2)c1 ZINC001303436512 1067960294 /nfs/dbraw/zinc/96/02/94/1067960294.db2.gz YDDBANIOCHIVMM-UHFFFAOYSA-N 1 2 492.584 3.248 20 5 JGBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C(=O)OC)cc1[N+](=O)[O-])CC2 ZINC001164664587 719348588 /nfs/dbraw/zinc/34/85/88/719348588.db2.gz ZRGZZMGSAQWZCB-UHFFFAOYSA-N 1 2 476.537 3.471 20 5 JGBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C(=O)OC)cc1[N+](=O)[O-])CC2 ZINC001164664587 719348592 /nfs/dbraw/zinc/34/85/92/719348592.db2.gz ZRGZZMGSAQWZCB-UHFFFAOYSA-N 1 2 476.537 3.471 20 5 JGBDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)n1 ZINC001164698214 719878488 /nfs/dbraw/zinc/87/84/88/719878488.db2.gz DOYCTKNTWFUNEB-JPYJTQIMSA-N 1 2 458.490 3.029 20 5 JGBDLO O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2Cc3c[nH+]cn3C[C@H](COc3cccnc3)C2)c1 ZINC001164764698 721273066 /nfs/dbraw/zinc/27/30/66/721273066.db2.gz HYTPTJAMGPVGLQ-ZDUSSCGKSA-N 1 2 450.833 3.495 20 5 JGBDLO O=[N+]([O-])c1c(Cl)ccc2nc(N3CCO[C@@]4(C3)COCC[N@H+](Cc3cccnc3)C4)ccc21 ZINC001164916991 721786710 /nfs/dbraw/zinc/78/67/10/721786710.db2.gz UTIYYURQCDZIIT-QHCPKHFHSA-N 1 2 469.929 3.299 20 5 JGBDLO O=[N+]([O-])c1c(Cl)ccc2nc(N3CCO[C@@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)ccc21 ZINC001164916991 721786717 /nfs/dbraw/zinc/78/67/17/721786717.db2.gz UTIYYURQCDZIIT-QHCPKHFHSA-N 1 2 469.929 3.299 20 5 JGBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1ccc(-c3ccc([N+](=O)[O-])cc3)nn1)CC2 ZINC001164947281 721978002 /nfs/dbraw/zinc/97/80/02/721978002.db2.gz OJMUGIFRCXBZOT-UHFFFAOYSA-N 1 2 458.522 3.023 20 5 JGBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1ccc(-c3ccc([N+](=O)[O-])cc3)nn1)CC2 ZINC001164947281 721978003 /nfs/dbraw/zinc/97/80/03/721978003.db2.gz OJMUGIFRCXBZOT-UHFFFAOYSA-N 1 2 458.522 3.023 20 5 JGBDLO Cc1ncc(C[NH+]2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCCCCO)CC2)s1 ZINC001304700881 1067771545 /nfs/dbraw/zinc/77/15/45/1067771545.db2.gz XQQUISGXEGAJBK-UHFFFAOYSA-N 1 2 471.587 3.103 20 5 JGBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc(-c5ccccc5[N+](=O)[O-])nn4)CC3)C2=O)cs1 ZINC001164821548 720380972 /nfs/dbraw/zinc/38/09/72/720380972.db2.gz HSJKURHXMMDFSP-UHFFFAOYSA-N 1 2 493.593 3.130 20 5 JGBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc(-c5ccccc5[N+](=O)[O-])nn4)CC3)C2=O)cs1 ZINC001164821548 720380980 /nfs/dbraw/zinc/38/09/80/720380980.db2.gz HSJKURHXMMDFSP-UHFFFAOYSA-N 1 2 493.593 3.130 20 5 JGBDLO O=[N+]([O-])c1ccc(C(F)(F)N2Cc3c[nH+]cn3C[C@@H](COc3cccnc3)C2)nc1Cl ZINC001164763123 721273379 /nfs/dbraw/zinc/27/33/79/721273379.db2.gz BYYQTNHTCDTEOJ-CYBMUJFWSA-N 1 2 450.833 3.495 20 5 JGBDLO CCc1cc(N2CCCn3c(C[N@H+](C)C(C)C)nnc3C2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001165009408 721717057 /nfs/dbraw/zinc/71/70/57/721717057.db2.gz UBGMPEQUUOXOHD-UHFFFAOYSA-N 1 2 450.547 3.456 20 5 JGBDLO CCc1cc(N2CCCn3c(C[N@@H+](C)C(C)C)nnc3C2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001165009408 721717064 /nfs/dbraw/zinc/71/70/64/721717064.db2.gz UBGMPEQUUOXOHD-UHFFFAOYSA-N 1 2 450.547 3.456 20 5 JGBDLO O=[N+]([O-])c1ccc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)nc1-c1ccc(F)cc1 ZINC001164915701 721800884 /nfs/dbraw/zinc/80/08/84/721800884.db2.gz YMKWCMUFTNTLKC-VWLOTQADSA-N 1 2 479.512 3.299 20 5 JGBDLO O=[N+]([O-])c1ccc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)nc1-c1ccc(F)cc1 ZINC001164915701 721800886 /nfs/dbraw/zinc/80/08/86/721800886.db2.gz YMKWCMUFTNTLKC-VWLOTQADSA-N 1 2 479.512 3.299 20 5 JGBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1ccc(-c3ccccc3[N+](=O)[O-])nn1)CC2 ZINC001164947618 721979732 /nfs/dbraw/zinc/97/97/32/721979732.db2.gz ICZUJGSIDZKJBM-UHFFFAOYSA-N 1 2 458.522 3.023 20 5 JGBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1ccc(-c3ccccc3[N+](=O)[O-])nn1)CC2 ZINC001164947618 721979735 /nfs/dbraw/zinc/97/97/35/721979735.db2.gz ICZUJGSIDZKJBM-UHFFFAOYSA-N 1 2 458.522 3.023 20 5 JGBDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@H]1CCCO[C@H]1C(C)(C)C ZINC001298732647 1064547744 /nfs/dbraw/zinc/54/77/44/1064547744.db2.gz DDVMTTJQZYYMEM-RBBKRZOGSA-N 1 2 486.617 3.463 20 5 JGBDLO C[C@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@H](c1ccco1)[NH+](C)C ZINC001301980806 1066288430 /nfs/dbraw/zinc/28/84/30/1066288430.db2.gz DGOOQFJIDRPTEG-GJYPPUQNSA-N 1 2 490.586 3.007 20 5 JGBDLO C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@H](c1ccco1)[NH+](C)C ZINC001301980815 1066288532 /nfs/dbraw/zinc/28/85/32/1066288532.db2.gz DGOOQFJIDRPTEG-MDZRGWNJSA-N 1 2 490.586 3.007 20 5 JGBDLO CC(=O)N[C@H]1CCCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCCc2cccc(C)[nH+]2)C1 ZINC001301820246 1066781709 /nfs/dbraw/zinc/78/17/09/1066781709.db2.gz ZELPYUPAXDSQNE-NRFANRHFSA-N 1 2 463.542 3.294 20 5 JGBDLO C[C@@H]1CCCC[C@H]1OCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001305007685 1068049807 /nfs/dbraw/zinc/04/98/07/1068049807.db2.gz YOFMEMHLZRCEIW-DENIHFKCSA-N 1 2 472.590 3.217 20 5 JGBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C(=O)OC)ccc1[N+](=O)[O-])CC2 ZINC001164664902 719356324 /nfs/dbraw/zinc/35/63/24/719356324.db2.gz RWSOUHOQPATVTD-UHFFFAOYSA-N 1 2 476.537 3.471 20 5 JGBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C(=O)OC)ccc1[N+](=O)[O-])CC2 ZINC001164664902 719356326 /nfs/dbraw/zinc/35/63/26/719356326.db2.gz RWSOUHOQPATVTD-UHFFFAOYSA-N 1 2 476.537 3.471 20 5 JGBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)cc(Cl)c4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164824819 720368538 /nfs/dbraw/zinc/36/85/38/720368538.db2.gz MYMMUHRVHRLNFF-UHFFFAOYSA-N 1 2 485.397 3.375 20 5 JGBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)cc(Cl)c4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164824819 720368541 /nfs/dbraw/zinc/36/85/41/720368541.db2.gz MYMMUHRVHRLNFF-UHFFFAOYSA-N 1 2 485.397 3.375 20 5 JGBDLO O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164911660 721780116 /nfs/dbraw/zinc/78/01/16/721780116.db2.gz HYXICPHMZYYKOD-QHCPKHFHSA-N 1 2 469.929 3.299 20 5 JGBDLO O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164911660 721780117 /nfs/dbraw/zinc/78/01/17/721780117.db2.gz HYXICPHMZYYKOD-QHCPKHFHSA-N 1 2 469.929 3.299 20 5 JGBDLO O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164911621 721780261 /nfs/dbraw/zinc/78/02/61/721780261.db2.gz HYXICPHMZYYKOD-HSZRJFAPSA-N 1 2 469.929 3.299 20 5 JGBDLO O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164911621 721780264 /nfs/dbraw/zinc/78/02/64/721780264.db2.gz HYXICPHMZYYKOD-HSZRJFAPSA-N 1 2 469.929 3.299 20 5 JGBDLO CN(CCC(F)(F)F)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CC1([NH+]2CCOCC2)CC1 ZINC001298593003 1064366471 /nfs/dbraw/zinc/36/64/71/1064366471.db2.gz CBIRWWLWFJXZOG-UHFFFAOYSA-N 1 2 454.453 3.107 20 5 JGBDLO CN(CCOC(C)(C)C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1Cc1ccc[nH+]c1N1CCOCC1 ZINC001298747420 1064559111 /nfs/dbraw/zinc/55/91/11/1064559111.db2.gz AXJCAKUZGVHAQB-UHFFFAOYSA-N 1 2 495.584 3.385 20 5 JGBDLO CC(C)c1nnc(N(C)CCc2cccc([N+](=O)[O-])c2)n1Cc1ccc(N2CCOCC2)[nH+]c1 ZINC001302586931 1067223733 /nfs/dbraw/zinc/22/37/33/1067223733.db2.gz OVFUFRTUQDYKQK-UHFFFAOYSA-N 1 2 465.558 3.269 20 5 JGBDLO CSCC[C@H](C)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CC1([NH+]2CCOCC2)CC1 ZINC001302718819 1067335159 /nfs/dbraw/zinc/33/51/59/1067335159.db2.gz BIJPAJOEBWUUGD-KRWDZBQOSA-N 1 2 460.604 3.296 20 5 JGBDLO CSCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001302799868 1067388973 /nfs/dbraw/zinc/38/89/73/1067388973.db2.gz VYSYICKCWPUMOC-NRFANRHFSA-N 1 2 473.647 3.211 20 5 JGBDLO CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)CC1 ZINC001303312697 1067842093 /nfs/dbraw/zinc/84/20/93/1067842093.db2.gz ITFCOPAHNHQYKN-OAQYLSRUSA-N 1 2 456.518 3.480 20 5 JGBDLO CCOC(=O)c1ccnc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164679208 719528225 /nfs/dbraw/zinc/52/82/25/719528225.db2.gz VGTFMDFEWYCQKB-UHFFFAOYSA-N 1 2 458.490 3.177 20 5 JGBDLO CCOC(=O)c1ccnc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164679208 719528233 /nfs/dbraw/zinc/52/82/33/719528233.db2.gz VGTFMDFEWYCQKB-UHFFFAOYSA-N 1 2 458.490 3.177 20 5 JGBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)cc(C)c4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164825808 720364559 /nfs/dbraw/zinc/36/45/59/720364559.db2.gz UXAHPWGSOJENIN-UHFFFAOYSA-N 1 2 464.979 3.030 20 5 JGBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)cc(C)c4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164825808 720364569 /nfs/dbraw/zinc/36/45/69/720364569.db2.gz UXAHPWGSOJENIN-UHFFFAOYSA-N 1 2 464.979 3.030 20 5 JGBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc5c(cccc5[N+](=O)[O-])n4)CC3)C2=O)cs1 ZINC001164824046 720368653 /nfs/dbraw/zinc/36/86/53/720368653.db2.gz HXTVDORYURFNMT-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc5c(cccc5[N+](=O)[O-])n4)CC3)C2=O)cs1 ZINC001164824046 720368661 /nfs/dbraw/zinc/36/86/61/720368661.db2.gz HXTVDORYURFNMT-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO O=[N+]([O-])c1cc(C(F)(F)N2Cc3c[nH+]cn3C[C@@H](COc3cccnc3)C2)cnc1Cl ZINC001164767024 721272629 /nfs/dbraw/zinc/27/26/29/721272629.db2.gz PYGZHFWCIFFKHH-CYBMUJFWSA-N 1 2 450.833 3.495 20 5 JGBDLO O=C(NCCc1cn(Cc2ccc(Cl)cc2)c[nH+]1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC001305812018 1069342400 /nfs/dbraw/zinc/34/24/00/1069342400.db2.gz SBQMIDOYVBOWKW-UHFFFAOYSA-N 1 2 451.874 3.046 20 5 JGBDLO C[C@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@H](c1ccco1)[NH+](C)C ZINC001301980812 1066288504 /nfs/dbraw/zinc/28/85/04/1066288504.db2.gz DGOOQFJIDRPTEG-JTDSTZFVSA-N 1 2 490.586 3.007 20 5 JGBDLO CC(=O)N1CC[NH+](CCn2c(C3CCCC3)nnc2N(Cc2ccc([N+](=O)[O-])cc2)C(C)C)CC1 ZINC001301767816 1066710474 /nfs/dbraw/zinc/71/04/74/1066710474.db2.gz YHTSOLVDIOMMII-UHFFFAOYSA-N 1 2 483.617 3.423 20 5 JGBDLO CC(=O)N[C@@H]1CCCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCCc2cccc(C)[nH+]2)C1 ZINC001301820247 1066781683 /nfs/dbraw/zinc/78/16/83/1066781683.db2.gz ZELPYUPAXDSQNE-OAQYLSRUSA-N 1 2 463.542 3.294 20 5 JGBDLO CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)CC1 ZINC001303312696 1067842196 /nfs/dbraw/zinc/84/21/96/1067842196.db2.gz ITFCOPAHNHQYKN-NRFANRHFSA-N 1 2 456.518 3.480 20 5 JGBDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)n1 ZINC001164698217 719878587 /nfs/dbraw/zinc/87/85/87/719878587.db2.gz DOYCTKNTWFUNEB-WZONZLPQSA-N 1 2 458.490 3.029 20 5 JGBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc([N+](=O)[O-])c5ccccc54)CC3)C2=O)cs1 ZINC001164824022 720368589 /nfs/dbraw/zinc/36/85/89/720368589.db2.gz HFFWJZSGGLBFHU-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc([N+](=O)[O-])c5ccccc54)CC3)C2=O)cs1 ZINC001164824022 720368595 /nfs/dbraw/zinc/36/85/95/720368595.db2.gz HFFWJZSGGLBFHU-UHFFFAOYSA-N 1 2 466.567 3.221 20 5 JGBDLO O=[N+]([O-])c1cc(C(F)(F)N2Cc3c[nH+]cn3C[C@H](COc3cccnc3)C2)cnc1Cl ZINC001164767026 721271846 /nfs/dbraw/zinc/27/18/46/721271846.db2.gz PYGZHFWCIFFKHH-ZDUSSCGKSA-N 1 2 450.833 3.495 20 5 JGBDLO C[C@](CO)(Cc1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001301768323 1066711052 /nfs/dbraw/zinc/71/10/52/1066711052.db2.gz POXQDLPLPSQVDF-HXUWFJFHSA-N 1 2 459.300 3.267 20 5 JGBDLO C[C@@](CO)(Cc1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001301768322 1066711321 /nfs/dbraw/zinc/71/13/21/1066711321.db2.gz POXQDLPLPSQVDF-FQEVSTJZSA-N 1 2 459.300 3.267 20 5 JGBDLO CC(C)Cc1nnc(N2CCC(n3cc([N+](=O)[O-])cn3)CC2)n1CCCNc1cccc[nH+]1 ZINC001302897212 1067478327 /nfs/dbraw/zinc/47/83/27/1067478327.db2.gz SCLHEQQNMSADHK-UHFFFAOYSA-N 1 2 453.551 3.320 20 5 JGBDLO O=[N+]([O-])c1cccc(-c2nnc(N3CCN(c4cccc[nH+]4)CC3)n2CCCOC(F)F)c1 ZINC001303135373 1067675459 /nfs/dbraw/zinc/67/54/59/1067675459.db2.gz RMPSONNTSLTWLU-UHFFFAOYSA-N 1 2 459.457 3.204 20 5 JGBDLO C[C@H]1CCCC[C@@H]1OCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001305007692 1068049756 /nfs/dbraw/zinc/04/97/56/1068049756.db2.gz YOFMEMHLZRCEIW-UGKGYDQZSA-N 1 2 472.590 3.217 20 5 JGBDLO C[C@@H](CS(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@H](c1ccsc1)[NH+](C)C ZINC001303771747 1068348143 /nfs/dbraw/zinc/34/81/43/1068348143.db2.gz QNCUXEKZHPFAOU-KXBFYZLASA-N 1 2 492.627 3.087 20 5 JGBDLO CCC(C)(C)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC001305278162 1068480041 /nfs/dbraw/zinc/48/00/41/1068480041.db2.gz PPLGWTGPMUFQOI-UHFFFAOYSA-N 1 2 469.590 3.034 20 5 JGBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(C(=O)OC)c1[N+](=O)[O-])CC2 ZINC001164659802 719350908 /nfs/dbraw/zinc/35/09/08/719350908.db2.gz SDVHAQJXPRAGJQ-UHFFFAOYSA-N 1 2 476.537 3.471 20 5 JGBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(C(=O)OC)c1[N+](=O)[O-])CC2 ZINC001164659802 719350911 /nfs/dbraw/zinc/35/09/11/719350911.db2.gz SDVHAQJXPRAGJQ-UHFFFAOYSA-N 1 2 476.537 3.471 20 5 JGBDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)n1 ZINC001164698215 719878744 /nfs/dbraw/zinc/87/87/44/719878744.db2.gz DOYCTKNTWFUNEB-MBSDFSHPSA-N 1 2 458.490 3.029 20 5 JGBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1ccc(-c3ccc(F)c([N+](=O)[O-])c3)nn1)CC2 ZINC001164950394 721980322 /nfs/dbraw/zinc/98/03/22/721980322.db2.gz SIONNJDUJAOJIH-UHFFFAOYSA-N 1 2 476.512 3.162 20 5 JGBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1ccc(-c3ccc(F)c([N+](=O)[O-])c3)nn1)CC2 ZINC001164950394 721980325 /nfs/dbraw/zinc/98/03/25/721980325.db2.gz SIONNJDUJAOJIH-UHFFFAOYSA-N 1 2 476.512 3.162 20 5 JGBDLO CN(Cc1ccccc1[N+](=O)[O-])c1nnc([C@@H]2CCCCO2)n1CC[N@@H+]1CCOCC1(C)C ZINC001298368211 1064222498 /nfs/dbraw/zinc/22/24/98/1064222498.db2.gz VOYCLJTTXMWMMG-FQEVSTJZSA-N 1 2 458.563 3.175 20 5 JGBDLO CN(Cc1ccccc1[N+](=O)[O-])c1nnc([C@@H]2CCCCO2)n1CC[N@H+]1CCOCC1(C)C ZINC001298368211 1064222502 /nfs/dbraw/zinc/22/25/02/1064222502.db2.gz VOYCLJTTXMWMMG-FQEVSTJZSA-N 1 2 458.563 3.175 20 5 JGBDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@H]1CCCO[C@@H]1C(C)(C)C ZINC001298732646 1064547398 /nfs/dbraw/zinc/54/73/98/1064547398.db2.gz DDVMTTJQZYYMEM-IRLDBZIGSA-N 1 2 486.617 3.463 20 5 JGBDLO CC(=O)N1CC[NH+](CCn2c(CC3CCCC3)nnc2N(Cc2ccc([N+](=O)[O-])cc2)C(C)C)CC1 ZINC001301769991 1066713521 /nfs/dbraw/zinc/71/35/21/1066713521.db2.gz HOQOGEPORKQIQJ-UHFFFAOYSA-N 1 2 497.644 3.498 20 5 JGBDLO Cc1cccc(CCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)[C@@H](C)CS(C)(=O)=O)[nH+]1 ZINC001304482068 1067561621 /nfs/dbraw/zinc/56/16/21/1067561621.db2.gz KPIVGMCBIOHPAL-KRWDZBQOSA-N 1 2 472.571 3.059 20 5 JGBDLO C[C@@H](CS(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@H](c1ccsc1)[NH+](C)C ZINC001303771745 1068347885 /nfs/dbraw/zinc/34/78/85/1068347885.db2.gz QNCUXEKZHPFAOU-HNAYVOBHSA-N 1 2 492.627 3.087 20 5 JGBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(OC)nc(C)c1[N+](=O)[O-])CC2 ZINC001164663149 719350700 /nfs/dbraw/zinc/35/07/00/719350700.db2.gz FGZFBBDQROZKFC-UHFFFAOYSA-N 1 2 463.542 3.397 20 5 JGBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(OC)nc(C)c1[N+](=O)[O-])CC2 ZINC001164663149 719350702 /nfs/dbraw/zinc/35/07/02/719350702.db2.gz FGZFBBDQROZKFC-UHFFFAOYSA-N 1 2 463.542 3.397 20 5 JGBDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164709273 719910616 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721971912 /nfs/dbraw/zinc/97/19/12/721971912.db2.gz HGOGSKQQFHBFIM-UHFFFAOYSA-N 1 2 466.929 3.162 20 5 JGBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1cc3ncnc(Cl)c3cc1[N+](=O)[O-])CC2 ZINC001164944157 721971915 /nfs/dbraw/zinc/97/19/15/721971915.db2.gz HGOGSKQQFHBFIM-UHFFFAOYSA-N 1 2 466.929 3.162 20 5 JGBDLO CN(CC[NH+]1CCOCC1)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@H]1CCCO[C@@H]1C(C)(C)C ZINC001298732648 1064547429 /nfs/dbraw/zinc/54/74/29/1064547429.db2.gz DDVMTTJQZYYMEM-UNMCSNQZSA-N 1 2 486.617 3.463 20 5 JGBDLO C[C@@H]1CCCC[C@@H]1OCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1 ZINC001305007687 1068049616 /nfs/dbraw/zinc/04/96/16/1068049616.db2.gz YOFMEMHLZRCEIW-KNQAVFIVSA-N 1 2 472.590 3.217 20 5 JGBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)c(C)cc4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164824831 720365545 /nfs/dbraw/zinc/36/55/45/720365545.db2.gz NNSYZBBAKCGOEG-UHFFFAOYSA-N 1 2 464.979 3.030 20 5 JGBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)c(C)cc4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164824831 720365550 /nfs/dbraw/zinc/36/55/50/720365550.db2.gz NNSYZBBAKCGOEG-UHFFFAOYSA-N 1 2 464.979 3.030 20 5 JGBDLO CSCC[C@@H](C)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CC1([NH+]2CCOCC2)CC1 ZINC001302718820 1067335343 /nfs/dbraw/zinc/33/53/43/1067335343.db2.gz BIJPAJOEBWUUGD-QGZVFWFLSA-N 1 2 460.604 3.296 20 5 JGBDLO O=[N+]([O-])c1c(Cl)ccc2nc(N3CCO[C@]4(C3)COCC[N@H+](Cc3cccnc3)C4)ccc21 ZINC001164916990 721787250 /nfs/dbraw/zinc/78/72/50/721787250.db2.gz UTIYYURQCDZIIT-HSZRJFAPSA-N 1 2 469.929 3.299 20 5 JGBDLO O=[N+]([O-])c1c(Cl)ccc2nc(N3CCO[C@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)ccc21 ZINC001164916990 721787257 /nfs/dbraw/zinc/78/72/57/721787257.db2.gz UTIYYURQCDZIIT-HSZRJFAPSA-N 1 2 469.929 3.299 20 5 JGBDLO O=[N+]([O-])c1ccc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)nc1-c1ccccc1 ZINC001164914190 721800511 /nfs/dbraw/zinc/80/05/11/721800511.db2.gz KQGJMVJYHIWKSH-VWLOTQADSA-N 1 2 461.522 3.160 20 5 JGBDLO O=[N+]([O-])c1ccc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)nc1-c1ccccc1 ZINC001164914190 721800513 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