smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([N-]N1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC1=S)c1ccncc1 ZINC000001090172 194022021 /nfs/dbraw/zinc/02/20/21/194022021.db2.gz NLUQMCXWEPTESY-VXPUYCOJSA-N -1 3 472.551 3.545 50 10 JHCAHM CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000001829737 194147663 /nfs/dbraw/zinc/14/76/63/194147663.db2.gz KYNALSARYXNPCY-BOPFTXTBSA-N -1 3 459.505 3.548 50 10 JHCAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000043729133 525510705 /nfs/dbraw/zinc/51/07/05/525510705.db2.gz LZBVGPLDMASHQE-WWQFTLRMSA-N -1 3 465.509 3.652 50 10 JHCAHM CCN1CCN(c2ccc(NC=C3C(=O)[N-]C(=S)N(CCC4=CCCCC4)C3=O)cc2)CC1 ZINC000001270746 553939491 /nfs/dbraw/zinc/93/94/91/553939491.db2.gz JFDPKDCHYIGWFH-RELWKKBWSA-N -1 3 467.639 3.669 50 10 JHCAHM CCN1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)ccc2[O-])N3)C1 ZINC000008927635 554824952 /nfs/dbraw/zinc/82/49/52/554824952.db2.gz LQGFNZSXTQKHSN-HNNXBMFYSA-N -1 3 455.321 3.865 50 10 JHCAHM CC(=O)Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(I)cc3)c2=O)c1 ZINC000013615049 555535949 /nfs/dbraw/zinc/53/59/49/555535949.db2.gz VLLRRDWGXPYGJE-WQRHYEAKSA-N -1 3 460.275 3.968 50 10 JHCAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)c2c1 ZINC000013097555 556294152 /nfs/dbraw/zinc/29/41/52/556294152.db2.gz OTWKGURIUVHHBB-UHFFFAOYSA-N -1 3 464.946 3.853 50 10 JHCAHM Cc1nc(-c2csc(S(=O)(=O)[N-]Cc3ccc(N(C)C)cc3)c2)sc1C(=O)N1CCCC1 ZINC000065117055 569666865 /nfs/dbraw/zinc/66/68/65/569666865.db2.gz GQBVBVHQPRWPEC-UHFFFAOYSA-N -1 3 490.676 3.961 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000006576911 554552034 /nfs/dbraw/zinc/55/20/34/554552034.db2.gz JAFDXWVQNKUNSI-DNVJHFABSA-N -1 3 457.486 3.502 50 10 JHCAHM COc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2cccs2)c1O ZINC000010233937 555658927 /nfs/dbraw/zinc/65/89/27/555658927.db2.gz LFNUWAIDFHDDQM-GOSISDBHSA-N -1 3 471.560 3.825 50 10 JHCAHM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2[O-])N3)C1 ZINC000016185257 556128068 /nfs/dbraw/zinc/12/80/68/556128068.db2.gz BHBAZUZASBSVAX-OAHLLOKOSA-N -1 3 452.330 3.585 50 10 JHCAHM COC(=O)c1ccc([C@H](c2cc3c(cc2[O-])OCO3)N2CCN(c3ccccc3F)CC2)cc1 ZINC000025571492 556221508 /nfs/dbraw/zinc/22/15/08/556221508.db2.gz UXKARFCEEFYOOP-RUZDIDTESA-N -1 3 464.493 3.958 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018205615 556309756 /nfs/dbraw/zinc/30/97/56/556309756.db2.gz CDYCBOBSXDNMEZ-ZRBLBEILSA-N -1 3 458.474 3.712 50 10 JHCAHM COC(=O)c1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc1 ZINC000013775595 555616021 /nfs/dbraw/zinc/61/60/21/555616021.db2.gz XNUYCQSEJJPXCW-GDNBJRDFSA-N -1 3 477.361 3.782 50 10 JHCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000015277554 555893119 /nfs/dbraw/zinc/89/31/19/555893119.db2.gz PJFUKQUHHPUDEJ-MTPWMDRRSA-N -1 3 474.513 3.628 50 10 JHCAHM COC(=O)c1ccc([C@@H](c2cc3c(cc2[O-])OCO3)N2CCN(c3ccccc3F)CC2)cc1 ZINC000025571495 556221851 /nfs/dbraw/zinc/22/18/51/556221851.db2.gz UXKARFCEEFYOOP-VWLOTQADSA-N -1 3 464.493 3.958 50 10 JHCAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245325973 570064424 /nfs/dbraw/zinc/06/44/24/570064424.db2.gz IKEAXQUWETZWMG-APSVEGKFSA-N -1 3 495.535 3.698 50 10 JHCAHM COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(I)c1[O-] ZINC000001112550 194028243 /nfs/dbraw/zinc/02/82/43/194028243.db2.gz ZKQNTKVTBOCSGS-QPEQYQDCSA-N -1 3 473.313 4.000 50 10 JHCAHM O=C([N-]N1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S)c1ccccc1Cl ZINC000001793684 194141633 /nfs/dbraw/zinc/14/16/33/194141633.db2.gz LSEZUCBATQTHNF-UUASQNMZSA-N -1 3 463.880 3.523 50 10 JHCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000169712782 569871564 /nfs/dbraw/zinc/87/15/64/569871564.db2.gz PJFUKQUHHPUDEJ-ANAFOTAVSA-N -1 3 474.513 3.628 50 10 JHCAHM O=C([N-]N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000001214591 194072353 /nfs/dbraw/zinc/07/23/53/194072353.db2.gz AELGLVMCMKFIJJ-ZSOIEALJSA-N -1 3 464.322 3.904 50 10 JHCAHM COc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 ZINC000012605361 195050541 /nfs/dbraw/zinc/05/05/41/195050541.db2.gz IKKLSAGMXAVMAJ-UHFFFAOYSA-N -1 3 454.476 3.575 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000002213818 554096782 /nfs/dbraw/zinc/09/67/82/554096782.db2.gz CDYCBOBSXDNMEZ-ZLNRFVROSA-N -1 3 458.474 3.712 50 10 JHCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1ccc(OC)cc1 ZINC000018142364 556293129 /nfs/dbraw/zinc/29/31/29/556293129.db2.gz UTYDFXBQUVYIPR-PXLXIMEGSA-N -1 3 464.547 3.677 50 10 JHCAHM COc1cc(Br)cc([C@@H](c2ccccc2)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)c1[O-] ZINC000095948661 569731300 /nfs/dbraw/zinc/73/13/00/569731300.db2.gz QQMRQYDLHPOYTP-KSFYIVLOSA-N -1 3 488.426 3.537 50 10 JHCAHM Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000229889030 570041773 /nfs/dbraw/zinc/04/17/73/570041773.db2.gz PMFCFDUUWAOEOT-MGQBIDJDSA-N -1 3 495.535 3.698 50 10 JHCAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000229907231 570042287 /nfs/dbraw/zinc/04/22/87/570042287.db2.gz GPSBPCRAJCYULB-RBZQAINGSA-N -1 3 488.500 3.721 50 10 JHCAHM COc1ccc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc(OC)cc3)c(Cl)c2)cc1 ZINC000001215468 194072743 /nfs/dbraw/zinc/07/27/43/194072743.db2.gz VCZOOIGCXBMPAO-UHFFFAOYSA-N -1 3 482.967 3.959 50 10 JHCAHM Cc1cccc(N2CCN(Cc3c([O-])c(C(=O)N4CCOCC4)cc4ccccc43)CC2)c1C ZINC000023936803 556102990 /nfs/dbraw/zinc/10/29/90/556102990.db2.gz ZUNRTIPGWYVHOY-UHFFFAOYSA-N -1 3 459.590 3.957 50 10 JHCAHM O=S(=O)(c1cccs1)N1CCN(Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000025719087 556231454 /nfs/dbraw/zinc/23/14/54/556231454.db2.gz DHHJNXKPPIJERM-UHFFFAOYSA-N -1 3 467.410 3.876 50 10 JHCAHM COc1ccc(S(=O)(=O)N2CCN(Cc3cc4oc5ccccc5c4cc3[O-])CC2)cc1 ZINC000013073215 556272527 /nfs/dbraw/zinc/27/25/27/556272527.db2.gz UXLDNWIMWBUMKE-UHFFFAOYSA-N -1 3 452.532 3.807 50 10 JHCAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S ZINC000001213630 194071961 /nfs/dbraw/zinc/07/19/61/194071961.db2.gz MCBNGEDHCJPMGO-FOCLMDBBSA-N -1 3 480.354 3.627 50 10 JHCAHM O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000003078715 194224352 /nfs/dbraw/zinc/22/43/52/194224352.db2.gz PRWMXXJRNKWPQV-UHFFFAOYSA-N -1 3 467.912 3.850 50 10 JHCAHM O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000021554722 527269658 /nfs/dbraw/zinc/26/96/58/527269658.db2.gz CEBKXUWNCVSMFT-UHFFFAOYSA-N -1 3 461.381 3.814 50 10 JHCAHM CCCOc1c(I)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000002815626 554362442 /nfs/dbraw/zinc/36/24/42/554362442.db2.gz SASFNIUMCDISOO-ZROIWOOFSA-N -1 3 474.320 3.585 50 10 JHCAHM O=C([O-])[C@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000020533588 555805282 /nfs/dbraw/zinc/80/52/82/555805282.db2.gz DXSRGCQCCJDVEK-NLJXWPIHSA-N -1 3 499.498 3.529 50 10 JHCAHM CCOC(=O)CCc1c(C)c2ccc([O-])c(CNCc3ccc(OC)c(OC)c3)c2oc1=O ZINC000012891610 195173339 /nfs/dbraw/zinc/17/33/39/195173339.db2.gz KDIDIMAVONKXQJ-UHFFFAOYSA-N -1 3 455.507 3.610 50 10 biogenic JHCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102862050 130333299 /nfs/dbraw/zinc/33/32/99/130333299.db2.gz CDYCBOBSXDNMEZ-YTFSRNRJSA-N -1 3 458.474 3.712 50 10 JHCAHM CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000009350554 555117179 /nfs/dbraw/zinc/11/71/79/555117179.db2.gz RKMHIVQVBASGHY-LTGZKZEYSA-N -1 3 480.590 3.649 50 10 JHCAHM CC(C)c1ccc(N2C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C(=O)[N-]C2=S)cc1 ZINC000020024834 555602938 /nfs/dbraw/zinc/60/29/38/555602938.db2.gz OYYHREFCWNCUHI-XQNSMLJCSA-N -1 3 462.619 3.696 50 10 JHCAHM CCS(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)c2c([O-])ccc3ccccc32)CC1 ZINC000010913268 555747107 /nfs/dbraw/zinc/74/71/07/555747107.db2.gz MMJWXPJURBCIFZ-DEOSSOPVSA-N -1 3 452.576 3.813 50 10 JHCAHM COc1ccc(-n2c(/C=C/N(C)C)c([N+](=O)[O-])c3ccc([O-])c(CN4CCOCC4)c32)cc1 ZINC000022146835 555881794 /nfs/dbraw/zinc/88/17/94/555881794.db2.gz YPQMYQKFVYGMMW-ZHACJKMWSA-N -1 3 452.511 3.617 50 10 JHCAHM COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c([O-])c1 ZINC000012160880 555930891 /nfs/dbraw/zinc/93/08/91/555930891.db2.gz XRVQEXJDHSFPTM-UHFFFAOYSA-N -1 3 463.559 3.581 50 10 JHCAHM COc1ccccc1-c1coc2c(ccc([O-])c2CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c1=O ZINC000085387545 569709889 /nfs/dbraw/zinc/70/98/89/569709889.db2.gz PXOCXEJSQLPICL-ZWKOTPCHSA-N -1 3 470.525 3.955 50 10 JHCAHM Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000245327398 570065086 /nfs/dbraw/zinc/06/50/86/570065086.db2.gz PMFCFDUUWAOEOT-APSVEGKFSA-N -1 3 495.535 3.698 50 10 JHCAHM COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000008819525 554704972 /nfs/dbraw/zinc/70/49/72/554704972.db2.gz JJQYPMJLMLHBNW-AQTBWJFISA-N -1 3 456.545 3.799 50 10 JHCAHM COc1ccc([N-]S(=O)(=O)c2ccc(NNC(=S)Nc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000009631076 555459576 /nfs/dbraw/zinc/45/95/76/555459576.db2.gz JXVNQXWVOXSWEI-UHFFFAOYSA-N -1 3 491.526 3.857 50 10 JHCAHM O=C([N-]N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S)c1ccccc1Cl ZINC000001065721 194014073 /nfs/dbraw/zinc/01/40/73/194014073.db2.gz AESINOAUHRCWME-YPKPFQOOSA-N -1 3 494.779 3.971 50 10 JHCAHM COc1cccc2c([O-])c([C@@H](c3cc(OC)c(OC)c(OC)c3)N3CCN(C)CC3)ccc12 ZINC000020650599 195195929 /nfs/dbraw/zinc/19/59/29/195195929.db2.gz GCOVQPILSGBZPY-XMMPIXPASA-N -1 3 452.551 3.917 50 10 JHCAHM COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1OC ZINC000008819379 554704518 /nfs/dbraw/zinc/70/45/18/554704518.db2.gz NFIKJXJNJVPYLQ-IUXPMGMMSA-N -1 3 464.952 3.903 50 10 JHCAHM CCN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)ccc2[O-])N3)C1 ZINC000008927637 554824944 /nfs/dbraw/zinc/82/49/44/554824944.db2.gz LQGFNZSXTQKHSN-OAHLLOKOSA-N -1 3 455.321 3.865 50 10 JHCAHM COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3[O-])C2=O)cc(OC)c1OC ZINC000013400168 555395510 /nfs/dbraw/zinc/39/55/10/555395510.db2.gz OJKFQJFOXPXHEU-PDGQHHTCSA-N -1 3 474.560 3.648 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000095544262 569726706 /nfs/dbraw/zinc/72/67/06/569726706.db2.gz JAFDXWVQNKUNSI-ZLNRFVROSA-N -1 3 457.486 3.502 50 10 JHCAHM O=C(COc1ccc([N+](=O)[O-])cc1)[N-]N1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)SC1=S ZINC000032637901 556457352 /nfs/dbraw/zinc/45/73/52/556457352.db2.gz HHHRVIXXJVRKCV-DHDCSXOGSA-N -1 3 483.449 3.925 50 10 JHCAHM CCN1CCN(c2c(CN(CCOC)Cc3cccc(F)c3[O-])c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836446 569665494 /nfs/dbraw/zinc/66/54/94/569665494.db2.gz FMDDQIHWMREDJJ-UHFFFAOYSA-N -1 3 499.606 3.955 50 10 JHCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)c(OC)c1)C[C@@H](c1ccccc1[O-])N2 ZINC000065297886 569670591 /nfs/dbraw/zinc/67/05/91/569670591.db2.gz XBDZVEOHYZDOPW-FQEVSTJZSA-N -1 3 453.539 3.882 50 10 biogenic JHCAHM O=C([N-]N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001093859 194022698 /nfs/dbraw/zinc/02/26/98/194022698.db2.gz ASOOPYKACXHFKT-ZROIWOOFSA-N -1 3 464.322 3.904 50 10 JHCAHM O=C1/C(=C/c2ccc([O-])c(I)c2)SC(=S)N1Cc1cccnc1 ZINC000006456779 554541508 /nfs/dbraw/zinc/54/15/08/554541508.db2.gz UATZPSFKPFOSQD-AUWJEWJLSA-N -1 3 454.314 3.793 50 10 JHCAHM O=C1Nc2ccccc2[C@@]12C(=C([O-])c1ccc(F)cc1)C1(C(=O)c3ccccc3C1=O)N1CCC[C@H]12 ZINC000020191016 555692129 /nfs/dbraw/zinc/69/21/29/555692129.db2.gz KRONNNNNIWWILM-SNUWEPMUSA-N -1 3 480.495 3.811 50 10 JHCAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914996 556179746 /nfs/dbraw/zinc/17/97/46/556179746.db2.gz MXNVMYTWKUPTSR-HSZRJFAPSA-N -1 3 488.654 3.795 50 10 JHCAHM O=C([N-]N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001230857 194076931 /nfs/dbraw/zinc/07/69/31/194076931.db2.gz QDCMTAJQLWFCFN-ZROIWOOFSA-N -1 3 464.322 3.904 50 10 JHCAHM COCCOC(=O)c1sc2[n-]c(C(Cl)=Cc3ccc(N4CCOCC4)cc3)nc(=O)c2c1C ZINC000016387321 523971919 /nfs/dbraw/zinc/97/19/19/523971919.db2.gz OYARFSJTFPTBHU-LGMDPLHJSA-N -1 3 489.981 3.670 50 10 JHCAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)c2c1 ZINC000016695013 525648257 /nfs/dbraw/zinc/64/82/57/525648257.db2.gz JMWOWFJFYAFXMT-UHFFFAOYSA-N -1 3 497.436 3.885 50 10 JHCAHM COc1cc(Br)cc([C@H](c2ccccc2)N2CCN([C@H](C)C(=O)NC3CC3)CC2)c1[O-] ZINC000095948660 569731311 /nfs/dbraw/zinc/73/13/11/569731311.db2.gz QQMRQYDLHPOYTP-ZHRRBRCNSA-N -1 3 488.426 3.537 50 10 JHCAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)ccc1O ZINC000001208354 194070597 /nfs/dbraw/zinc/07/05/97/194070597.db2.gz GIIYKIRTXYYAFK-DHDCSXOGSA-N -1 3 465.350 3.710 50 10 JHCAHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000009447654 555220582 /nfs/dbraw/zinc/22/05/82/555220582.db2.gz DXSRGCQCCJDVEK-TVQWTUMOSA-N -1 3 499.498 3.529 50 10 JHCAHM CCS(=O)(=O)N1CCC(C(=O)N[C@H](c2ccccc2)c2c([O-])ccc3ccccc32)CC1 ZINC000010913273 555747067 /nfs/dbraw/zinc/74/70/67/555747067.db2.gz MMJWXPJURBCIFZ-XMMPIXPASA-N -1 3 452.576 3.813 50 10 JHCAHM COc1cc2c(cc1OC)[C@H](c1ccccc1[O-])N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000137843189 569865285 /nfs/dbraw/zinc/86/52/85/569865285.db2.gz NAMUXVGCWMQULM-LVXARBLLSA-N -1 3 458.514 3.689 50 10 JHCAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000001213632 194072122 /nfs/dbraw/zinc/07/21/22/194072122.db2.gz MCBNGEDHCJPMGO-NXVVXOECSA-N -1 3 480.354 3.627 50 10 JHCAHM CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000001876728 194151992 /nfs/dbraw/zinc/15/19/92/194151992.db2.gz VWATZUZBTSAAIS-HAVVHWLPSA-N -1 3 492.576 3.887 50 10 JHCAHM CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000008744428 554647463 /nfs/dbraw/zinc/64/74/63/554647463.db2.gz MJVICNSRPTWBMP-LTGZKZEYSA-N -1 3 464.522 3.600 50 10 JHCAHM CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(I)c1[O-] ZINC000009296259 555072864 /nfs/dbraw/zinc/07/28/64/555072864.db2.gz URSSYTGVWGUGBU-ZEVOCZHWSA-N -1 3 491.372 3.776 50 10 JHCAHM O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2c([O-])ccc3ccncc32)CC1 ZINC000024528356 556134526 /nfs/dbraw/zinc/13/45/26/556134526.db2.gz CYIBNCXNXJJTQK-UHFFFAOYSA-N -1 3 496.814 3.863 50 10 JHCAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccccc2F)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914977 556179737 /nfs/dbraw/zinc/17/97/37/556179737.db2.gz HJGQXCPSALPFFB-RUZDIDTESA-N -1 3 482.625 3.734 50 10 JHCAHM O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cc3oc4ccccc4c3cc2[O-])CC1 ZINC000025286362 556207510 /nfs/dbraw/zinc/20/75/10/556207510.db2.gz PXAZHMQRQGGXRC-UHFFFAOYSA-N -1 3 467.503 3.706 50 10 JHCAHM CCN(CC)c1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000027499351 556281031 /nfs/dbraw/zinc/28/10/31/556281031.db2.gz UKSUCYKOTIHRMR-AQTBWJFISA-N -1 3 456.549 3.987 50 10 JHCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000245235972 570056979 /nfs/dbraw/zinc/05/69/79/570056979.db2.gz PJFUKQUHHPUDEJ-IDIXZGLXSA-N -1 3 474.513 3.628 50 10 JHCAHM CCCCCN1c2ccccc2/C(=C2/SC(=S)N([N-]C(=O)c3ccncc3)C2=O)C1=O ZINC000001891899 194152804 /nfs/dbraw/zinc/15/28/04/194152804.db2.gz OXYUQQHGCHHOME-ZCXUNETKSA-N -1 3 452.561 3.535 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102843864 130321133 /nfs/dbraw/zinc/32/11/33/130321133.db2.gz BJJVWVVNARMKBX-DNVJHFABSA-N -1 3 458.474 3.712 50 10 JHCAHM O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000016695012 527270245 /nfs/dbraw/zinc/27/02/45/527270245.db2.gz DVMOVCSUAXFPCA-UHFFFAOYSA-N -1 3 467.410 3.876 50 10 JHCAHM COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(OC)cc12 ZINC000009059788 554878426 /nfs/dbraw/zinc/87/84/26/554878426.db2.gz WNADWYVHGWNWKB-XYGWBWBKSA-N -1 3 476.533 3.557 50 10 JHCAHM Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000020548084 555806717 /nfs/dbraw/zinc/80/67/17/555806717.db2.gz PMFCFDUUWAOEOT-VVEDBRRQSA-N -1 3 495.535 3.698 50 10 JHCAHM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccccc1SC[C@]1(C)NC(=O)[N-]C1=O ZINC000025056590 556176469 /nfs/dbraw/zinc/17/64/69/556176469.db2.gz HNNNGUTXNMURHR-VWLOTQADSA-N -1 3 466.607 3.639 50 10 JHCAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1 ZINC000016914715 556178965 /nfs/dbraw/zinc/17/89/65/556178965.db2.gz NJKDDYMMJHAWQN-DEOSSOPVSA-N -1 3 483.609 3.978 50 10 JHCAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1 ZINC000016914710 556179000 /nfs/dbraw/zinc/17/90/00/556179000.db2.gz NJKDDYMMJHAWQN-XMMPIXPASA-N -1 3 483.609 3.978 50 10 JHCAHM O=C([N-]N1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000017186422 556235550 /nfs/dbraw/zinc/23/55/50/556235550.db2.gz CCCGQNXVKHXRGP-HMFGGZQFSA-N -1 3 456.461 3.605 50 10 JHCAHM COc1cc2c(cc1OC)[C@@H](c1ccccc1[O-])N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000036373614 563127275 /nfs/dbraw/zinc/12/72/75/563127275.db2.gz NAMUXVGCWMQULM-QFQXNSOFSA-N -1 3 458.514 3.689 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100766525 569769240 /nfs/dbraw/zinc/76/92/40/569769240.db2.gz BJJVWVVNARMKBX-ZRBLBEILSA-N -1 3 458.474 3.712 50 10 JHCAHM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)C(C)C)ccc43)CC2)cc1 ZINC000036358677 569772323 /nfs/dbraw/zinc/77/23/23/569772323.db2.gz PLDNVJKUWIIVKQ-QHCPKHFHSA-N -1 3 450.539 3.719 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102862056 130333373 /nfs/dbraw/zinc/33/33/73/130333373.db2.gz CDYCBOBSXDNMEZ-DNVJHFABSA-N -1 3 458.474 3.712 50 10 JHCAHM COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1OC ZINC000027530613 556291002 /nfs/dbraw/zinc/29/10/02/556291002.db2.gz NFIKJXJNJVPYLQ-CAOOACKPSA-N -1 3 464.952 3.903 50 10 JHCAHM O=C1Nc2ccccc2[C@@]12C(=C([O-])c1ccccc1)C1(C(=O)c3ccccc3C1=O)N1CCC[C@H]12 ZINC000020410449 526795137 /nfs/dbraw/zinc/79/51/37/526795137.db2.gz PFNVEKFZIFJNBO-SNUWEPMUSA-N -1 3 462.505 3.672 50 10 biogenic JHCAHM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(NC(=O)C(C)C)cc43)CC2)cc1 ZINC000036357050 569771862 /nfs/dbraw/zinc/77/18/62/569771862.db2.gz ZQVQFTMZWCGXCG-HSZRJFAPSA-N -1 3 450.539 3.719 50 10 JHCAHM CN1CCN(Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605027 195180745 /nfs/dbraw/zinc/18/07/45/195180745.db2.gz HEYHDAJBTOISDS-UHFFFAOYSA-N -1 3 452.894 3.673 50 10 JHCAHM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3)CC2)cc1 ZINC000009667877 555381324 /nfs/dbraw/zinc/38/13/24/555381324.db2.gz NGUGARNHFISPTP-UHFFFAOYSA-N -1 3 495.601 3.532 50 10 JHCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000245235973 570056956 /nfs/dbraw/zinc/05/69/56/570056956.db2.gz PJFUKQUHHPUDEJ-TZKYFUQOSA-N -1 3 474.513 3.628 50 10 JHCAHM O=C([O-])[C@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000009447650 555220570 /nfs/dbraw/zinc/22/05/70/555220570.db2.gz DXSRGCQCCJDVEK-HXFQDRMMSA-N -1 3 499.498 3.529 50 10 JHCAHM COc1ccc(N2CCN(CCC[N-]S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)cc1 ZINC000012527598 555995952 /nfs/dbraw/zinc/99/59/52/555995952.db2.gz UZDGHUBKPJBWMQ-UHFFFAOYSA-N -1 3 491.963 3.858 50 10 JHCAHM CCCCN(C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1cc(Cl)ccc1[O-])C2 ZINC000019798604 556375897 /nfs/dbraw/zinc/37/58/97/556375897.db2.gz NZIIMDQRIRPQEA-UHFFFAOYSA-N -1 3 487.043 3.873 50 10 JHCAHM O=C([N-]N1C(=O)/C(=C/C=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000034847261 569666977 /nfs/dbraw/zinc/66/69/77/569666977.db2.gz CCCGQNXVKHXRGP-IFEJVMTJSA-N -1 3 456.461 3.605 50 10 JHCAHM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4cc(NC(=O)C(C)C)ccc43)CC2)cc1 ZINC000036358678 569772228 /nfs/dbraw/zinc/77/22/28/569772228.db2.gz PLDNVJKUWIIVKQ-HSZRJFAPSA-N -1 3 450.539 3.719 50 10 JHCAHM Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000245327399 570065096 /nfs/dbraw/zinc/06/50/96/570065096.db2.gz PMFCFDUUWAOEOT-JLMYGFKKSA-N -1 3 495.535 3.698 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102843862 130321200 /nfs/dbraw/zinc/32/12/00/130321200.db2.gz BJJVWVVNARMKBX-YTFSRNRJSA-N -1 3 458.474 3.712 50 10 JHCAHM O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000002304052 554140699 /nfs/dbraw/zinc/14/06/99/554140699.db2.gz UDLMGRZQRPQGEG-XSFVSMFZSA-N -1 3 488.535 3.591 50 10 JHCAHM CCOC(=O)c1c2ccc(CN3CCN(C)CC3)c([O-])c2sc1NC(=O)c1ccccc1 ZINC000020018529 555594388 /nfs/dbraw/zinc/59/43/88/555594388.db2.gz AZYZEGGPRXEEBG-UHFFFAOYSA-N -1 3 453.564 3.783 50 10 JHCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016915001 556179776 /nfs/dbraw/zinc/17/97/76/556179776.db2.gz MXNVMYTWKUPTSR-QHCPKHFHSA-N -1 3 488.654 3.795 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018183420 556300019 /nfs/dbraw/zinc/30/00/19/556300019.db2.gz BJJVWVVNARMKBX-ZLNRFVROSA-N -1 3 458.474 3.712 50 10 JHCAHM CCOC(=O)c1c(C)sc(-c2c(-c3cc4ccccc4o3)nc3n(C)c(=O)n(C)c([O-])c2-3)c1O ZINC000086076806 569717695 /nfs/dbraw/zinc/71/76/95/569717695.db2.gz PAGBVPHYFAWNQH-UHFFFAOYSA-N -1 3 479.514 3.898 50 10 JHCAHM COc1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3[O-])[nH]c3ccccc34)CC2)cc1 ZINC000012844745 195151740 /nfs/dbraw/zinc/15/17/40/195151740.db2.gz MHCGPYYACZBJCO-UHFFFAOYSA-N -1 3 451.548 3.542 50 10 JHCAHM COc1cc2c(cc1OC)[C@H](c1ccccc1[O-])N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000013772048 555615178 /nfs/dbraw/zinc/61/51/78/555615178.db2.gz NAMUXVGCWMQULM-RLWLMLJZSA-N -1 3 458.514 3.689 50 10 JHCAHM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)ccc2[O-])N3)C1 ZINC000016185255 556128051 /nfs/dbraw/zinc/12/80/51/556128051.db2.gz BHBAZUZASBSVAX-HNNXBMFYSA-N -1 3 452.330 3.585 50 10 JHCAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245325977 570064434 /nfs/dbraw/zinc/06/44/34/570064434.db2.gz IKEAXQUWETZWMG-JLMYGFKKSA-N -1 3 495.535 3.698 50 10 JHCAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000245325621 570064554 /nfs/dbraw/zinc/06/45/54/570064554.db2.gz GPSBPCRAJCYULB-WXFUMESZSA-N -1 3 488.500 3.721 50 10 JHCAHM COc1cc2c(cc1OC)[C@@H](c1ccccc1[O-])N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000253917790 570105433 /nfs/dbraw/zinc/10/54/33/570105433.db2.gz NAMUXVGCWMQULM-HFZDXXHNSA-N -1 3 458.514 3.689 50 10 JHCAHM CN1CCN(Cc2c([O-])ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605030 195180790 /nfs/dbraw/zinc/18/07/90/195180790.db2.gz JAORSZZKXRJYME-UHFFFAOYSA-N -1 3 497.345 3.782 50 10 JHCAHM O=C([N-]N1C(=O)/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000011565589 555787793 /nfs/dbraw/zinc/78/77/93/555787793.db2.gz CCCGQNXVKHXRGP-CRAVZTJYSA-N -1 3 456.461 3.605 50 10 JHCAHM Cc1nonc1CNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)CN1Cc1cc(Cl)ccc1[O-] ZINC000015000785 555845501 /nfs/dbraw/zinc/84/55/01/555845501.db2.gz BZHNPMCLPMGVSL-ICSRJNTNSA-N -1 3 476.961 3.928 50 10 JHCAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)c2c1 ZINC000016841868 556163363 /nfs/dbraw/zinc/16/33/63/556163363.db2.gz NAARDBSVYMANMY-UHFFFAOYSA-N -1 3 452.985 3.775 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000032307872 556434355 /nfs/dbraw/zinc/43/43/55/556434355.db2.gz JAFDXWVQNKUNSI-ZRBLBEILSA-N -1 3 457.486 3.502 50 10 JHCAHM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4ccc(NC(=O)C(C)C)cc43)CC2)cc1 ZINC000036357049 569771760 /nfs/dbraw/zinc/77/17/60/569771760.db2.gz ZQVQFTMZWCGXCG-QHCPKHFHSA-N -1 3 450.539 3.719 50 10 JHCAHM CCN(CC)c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc([O-])c(OC)c3)C2=O)cc1 ZINC000033538088 520879271 /nfs/dbraw/zinc/87/92/71/520879271.db2.gz ZKWWVAXEHDJMAB-XDHOZWIPSA-N -1 3 457.577 3.793 50 10 JHCAHM COc1ccc(N2CCN(C(=O)CSc3n[n-]c(COc4ccc(Cl)cc4C)n3)CC2)cc1 ZINC000009635461 524413012 /nfs/dbraw/zinc/41/30/12/524413012.db2.gz WNDSVXXOQDDTEI-UHFFFAOYSA-N -1 3 488.013 3.795 50 10 JHCAHM O=C([N-]N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccccc1Br ZINC000008870262 554764984 /nfs/dbraw/zinc/76/49/84/554764984.db2.gz JNBYQDGSYBOESW-ZROIWOOFSA-N -1 3 459.350 3.872 50 10 JHCAHM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020590328 555837868 /nfs/dbraw/zinc/83/78/68/555837868.db2.gz NOFLQZKKSPYRNK-UHFFFAOYSA-N -1 3 484.552 3.989 50 10 JHCAHM COc1ccc(S(=O)(=O)N2CCN([C@H](c3ccc(C)cc3)c3ccccc3[O-])CC2)cc1 ZINC000012976639 556169437 /nfs/dbraw/zinc/16/94/37/556169437.db2.gz SETFUKJYKDNUTO-RUZDIDTESA-N -1 3 452.576 3.805 50 10 JHCAHM COc1cc(Br)cc([C@H](c2ccccc2)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)c1[O-] ZINC000095948659 569731345 /nfs/dbraw/zinc/73/13/45/569731345.db2.gz QQMRQYDLHPOYTP-AOMKIAJQSA-N -1 3 488.426 3.537 50 10 JHCAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000229888238 570041720 /nfs/dbraw/zinc/04/17/20/570041720.db2.gz IKEAXQUWETZWMG-MGQBIDJDSA-N -1 3 495.535 3.698 50 10 JHCAHM O=C([N-]N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000001230977 194076796 /nfs/dbraw/zinc/07/67/96/194076796.db2.gz MGQMMXWKSDZSOS-ZSOIEALJSA-N -1 3 464.322 3.904 50 10 JHCAHM CCOc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc(I)c1[O-] ZINC000001405985 194115890 /nfs/dbraw/zinc/11/58/90/194115890.db2.gz NHSQDNGPRWEXIA-UHFFFAOYSA-N -1 3 460.264 3.641 50 10 JHCAHM O=C(c1cc2ccccc2c(CN2CCN(c3cccc(Cl)c3)CC2)c1[O-])N1CCOCC1 ZINC000016079669 526639618 /nfs/dbraw/zinc/63/96/18/526639618.db2.gz JAHZZLCGILDRFB-UHFFFAOYSA-N -1 3 465.981 3.993 50 10 JHCAHM COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C([O-])c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000008918575 554815328 /nfs/dbraw/zinc/81/53/28/554815328.db2.gz OSDYQSLUUNTVAC-KALPRAJFSA-N -1 3 465.509 3.652 50 10 biogenic JHCAHM COc1ccc(N2CCN(c3nc(C)c(Cc4ccc(Br)cc4)c(=O)[n-]3)CC2)cc1 ZINC000009096433 554894928 /nfs/dbraw/zinc/89/49/28/554894928.db2.gz SKZMDHVUIVBCLL-UHFFFAOYSA-N -1 3 469.383 3.767 50 10 JHCAHM CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(I)c1[O-] ZINC000009296258 555072776 /nfs/dbraw/zinc/07/27/76/555072776.db2.gz URSSYTGVWGUGBU-KSSSLANASA-N -1 3 491.372 3.776 50 10 JHCAHM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3C)CC2)cc1 ZINC000009356497 555121651 /nfs/dbraw/zinc/12/16/51/555121651.db2.gz KNAPEBVUHJRRPF-UHFFFAOYSA-N -1 3 495.601 3.532 50 10 JHCAHM COc1ccc(S(=O)(=O)N2CCN([C@@H](c3ccc(C)cc3)c3ccccc3[O-])CC2)cc1 ZINC000012976638 556169365 /nfs/dbraw/zinc/16/93/65/556169365.db2.gz SETFUKJYKDNUTO-VWLOTQADSA-N -1 3 452.576 3.805 50 10 JHCAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102711409 569817057 /nfs/dbraw/zinc/81/70/57/569817057.db2.gz JAFDXWVQNKUNSI-YTFSRNRJSA-N -1 3 457.486 3.502 50 10 JHCAHM CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000001778589 194138738 /nfs/dbraw/zinc/13/87/38/194138738.db2.gz SHXXOWPUXUVYPS-YVLHZVERSA-N -1 3 459.505 3.548 50 10 JHCAHM COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc(OC)c1OC ZINC000001767108 194135347 /nfs/dbraw/zinc/13/53/47/194135347.db2.gz HWJLPBJFPGOKAC-CAOOACKPSA-N -1 3 494.978 3.911 50 10 JHCAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc(OC)c1OC ZINC000013751092 521974744 /nfs/dbraw/zinc/97/47/44/521974744.db2.gz INKVRZBBTOWCCZ-YBEGLDIGSA-N -1 3 464.952 3.912 50 10 JHCAHM CCOc1cc(C=C2C(=O)OC(C)(c3ccccc3)OC2=O)cc(I)c1[O-] ZINC000002194802 554088647 /nfs/dbraw/zinc/08/86/47/554088647.db2.gz WNUBUEKLDGIIPN-UHFFFAOYSA-N -1 3 480.254 3.752 50 10 JHCAHM COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000009309714 555085054 /nfs/dbraw/zinc/08/50/54/555085054.db2.gz LZBVGPLDMASHQE-KALPRAJFSA-N -1 3 465.509 3.652 50 10 JHCAHM COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc(OC)c1OC ZINC000013606964 555531033 /nfs/dbraw/zinc/53/10/33/555531033.db2.gz HWJLPBJFPGOKAC-IUXPMGMMSA-N -1 3 494.978 3.911 50 10 JHCAHM Cc1cc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c(C)n1-c1ccccc1F ZINC000026114669 556245485 /nfs/dbraw/zinc/24/54/85/556245485.db2.gz NFJSDMLMCCEWES-UHFFFAOYSA-N -1 3 461.584 3.878 50 10 JHCAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001127848 194037186 /nfs/dbraw/zinc/03/71/86/194037186.db2.gz FNVQTPCCMXSRDK-MFOYZWKCSA-N -1 3 461.883 3.942 50 10 JHCAHM COC(=O)c1c2c(sc1S(=O)(=O)N(C)Cc1ccccc1)CN(Cc1ccccc1[O-])CC2 ZINC000020255145 555743838 /nfs/dbraw/zinc/74/38/38/555743838.db2.gz MEBGCAWAKNNEHU-UHFFFAOYSA-N -1 3 486.615 3.619 50 10 JHCAHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000020533587 555805243 /nfs/dbraw/zinc/80/52/43/555805243.db2.gz DXSRGCQCCJDVEK-IMBSWCNGSA-N -1 3 499.498 3.529 50 10 JHCAHM COc1ccccc1-c1coc2c(ccc([O-])c2CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1=O ZINC000011865358 555839875 /nfs/dbraw/zinc/83/98/75/555839875.db2.gz PXOCXEJSQLPICL-MSOLQXFVSA-N -1 3 470.525 3.955 50 10 biogenic JHCAHM COC(=O)c1c2c(sc1S(=O)(=O)N1CCc3ccccc3C1)CN(Cc1ccccc1[O-])CC2 ZINC000015000775 555845425 /nfs/dbraw/zinc/84/54/25/555845425.db2.gz VEQCGHCKFODBES-UHFFFAOYSA-N -1 3 498.626 3.546 50 10 JHCAHM CCN(CC)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])c(OC)c3)C2=O)cc1 ZINC000001469697 194125087 /nfs/dbraw/zinc/12/50/87/194125087.db2.gz ZKWWVAXEHDJMAB-UNOMPAQXSA-N -1 3 457.577 3.793 50 10 JHCAHM Cc1ccccc1CN1CCN(Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000022804798 525143418 /nfs/dbraw/zinc/14/34/18/525143418.db2.gz VMDHVPQYSZDUBR-UHFFFAOYSA-N -1 3 459.590 3.644 50 10 JHCAHM O=C(c1cc2ccccc2c(CN2CCN(c3ccccc3Cl)CC2)c1[O-])N1CCOCC1 ZINC000016079015 526639741 /nfs/dbraw/zinc/63/97/41/526639741.db2.gz DWUNATFHQZBNAH-UHFFFAOYSA-N -1 3 465.981 3.993 50 10 JHCAHM Cc1sc2[n-]c(C(=Cc3ccc(N4CCOCC4)cc3)C(=O)N3CCCC3)nc(=O)c2c1C ZINC000009516919 555309181 /nfs/dbraw/zinc/30/91/81/555309181.db2.gz DEIRHRXIDSTNOV-HMMYKYKNSA-N -1 3 464.591 3.601 50 10 JHCAHM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccccc1SC[C@@]1(C)NC(=O)[N-]C1=O ZINC000025056584 556176556 /nfs/dbraw/zinc/17/65/56/556176556.db2.gz HNNNGUTXNMURHR-RUZDIDTESA-N -1 3 466.607 3.639 50 10 JHCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OC)c(OC)c1)C[C@H](c1ccccc1[O-])N2 ZINC000065297890 569670774 /nfs/dbraw/zinc/67/07/74/569670774.db2.gz XBDZVEOHYZDOPW-HXUWFJFHSA-N -1 3 453.539 3.882 50 10 biogenic JHCAHM CC(=O)Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(I)cc3)c2=O)c1 ZINC000101128539 569783864 /nfs/dbraw/zinc/78/38/64/569783864.db2.gz VLLRRDWGXPYGJE-WOJGMQOQSA-N -1 3 460.275 3.968 50 10 JHCAHM COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000009096109 554894617 /nfs/dbraw/zinc/89/46/17/554894617.db2.gz SLUAVZDUTJGYGK-NTEUORMPSA-N -1 3 465.350 3.710 50 10 JHCAHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1O ZINC000009235409 555009550 /nfs/dbraw/zinc/00/95/50/555009550.db2.gz FCOUOTRZKDDTLF-CXUHLZMHSA-N -1 3 464.952 3.917 50 10 JHCAHM COc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2cccs2)c1O ZINC000010233936 555658917 /nfs/dbraw/zinc/65/89/17/555658917.db2.gz LFNUWAIDFHDDQM-SFHVURJKSA-N -1 3 471.560 3.825 50 10 JHCAHM COc1ccc(-c2coc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2=O)cc1 ZINC000011865361 555839928 /nfs/dbraw/zinc/83/99/28/555839928.db2.gz WKQHKMRCOFAVLC-MJGOQNOKSA-N -1 3 470.525 3.955 50 10 biogenic JHCAHM CCOc1ccccc1N1CCN(Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023956313 556104946 /nfs/dbraw/zinc/10/49/46/556104946.db2.gz LQGYRQQXQKGGCB-UHFFFAOYSA-N -1 3 475.589 3.739 50 10 JHCAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4ccccc4Br)CC3)c2c1 ZINC000024574267 556136756 /nfs/dbraw/zinc/13/67/56/556136756.db2.gz ABSMQTZQTDJZIH-UHFFFAOYSA-N -1 3 491.407 3.823 50 10 JHCAHM COc1cccc2c([O-])c([C@H](c3cc(OC)c(OC)c(OC)c3)N3CCN(C)CC3)ccc12 ZINC000020650602 195195991 /nfs/dbraw/zinc/19/59/91/195195991.db2.gz GCOVQPILSGBZPY-DEOSSOPVSA-N -1 3 452.551 3.917 50 10 JHCAHM N=C1/C(=C/c2cc(Br)ccc2[O-])C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000027546790 526835915 /nfs/dbraw/zinc/83/59/15/526835915.db2.gz FRDJPAKMJFMGRJ-PBGDOYKQSA-N -1 3 457.309 3.853 50 10 JHCAHM O=C(COc1ccc([N+](=O)[O-])cc1)[N-]N1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)SC1=S ZINC000002087938 554033204 /nfs/dbraw/zinc/03/32/04/554033204.db2.gz HHHRVIXXJVRKCV-OQLLNIDSSA-N -1 3 483.449 3.925 50 10 JHCAHM O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000019890020 555529460 /nfs/dbraw/zinc/52/94/60/555529460.db2.gz JVYYEMVPPOFILT-UHFFFAOYSA-N -1 3 461.381 3.814 50 10 JHCAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000020547971 555806740 /nfs/dbraw/zinc/80/67/40/555806740.db2.gz IKEAXQUWETZWMG-VVEDBRRQSA-N -1 3 495.535 3.698 50 10 JHCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccccc2F)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914981 556179712 /nfs/dbraw/zinc/17/97/12/556179712.db2.gz HJGQXCPSALPFFB-VWLOTQADSA-N -1 3 482.625 3.734 50 10 JHCAHM COc1cc(Br)cc([C@@H](c2ccccc2)N2CCN([C@H](C)C(=O)NC3CC3)CC2)c1[O-] ZINC000095948662 569731337 /nfs/dbraw/zinc/73/13/37/569731337.db2.gz QQMRQYDLHPOYTP-OPAMFIHVSA-N -1 3 488.426 3.537 50 10 JHCAHM