smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(N)cc(N)n3)cc2)nc(OC)n1 ZINC000002671294 554279307 /nfs/dbraw/zinc/27/93/07/554279307.db2.gz FROGABNVAFLMDR-UHFFFAOYSA-N -1 1 492.543 0.980 50 0 JCAAMM Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c(=O)n(C)c1=O ZINC000003221339 194242433 /nfs/dbraw/zinc/24/24/33/194242433.db2.gz FUAVYRAIGPPNEJ-UHFFFAOYSA-N -1 1 490.469 0.646 50 0 JCAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)cc1 ZINC000003228336 554434021 /nfs/dbraw/zinc/43/40/21/554434021.db2.gz RAHZOOWIZALKKD-UHFFFAOYSA-N -1 1 486.506 0.815 50 0 JCAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)c1 ZINC000003259353 194254245 /nfs/dbraw/zinc/25/42/45/194254245.db2.gz DBJPFRJWFLTTGS-UHFFFAOYSA-N -1 1 486.506 0.815 50 0 JCAAMM Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c(=O)n(C)c1=O ZINC000003294406 194269203 /nfs/dbraw/zinc/26/92/03/194269203.db2.gz GHONKLLPYRFCRC-UHFFFAOYSA-N -1 1 472.479 0.507 50 0 JCAAMM O=C(c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCOCC1 ZINC000003958721 194367529 /nfs/dbraw/zinc/36/75/29/194367529.db2.gz NKHLOWKQRUQANL-UHFFFAOYSA-N -1 1 463.512 0.528 50 0 JCAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCC(C(N)=O)CC4)[nH]c3c2cc1OC ZINC000004030377 194370833 /nfs/dbraw/zinc/37/08/33/194370833.db2.gz HYDRUVAVQGPDJB-CYBMUJFWSA-N -1 1 459.528 0.876 50 0 JCAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCC(C(N)=O)CC4)[nH]c3c2cc1OC ZINC000004030378 194370839 /nfs/dbraw/zinc/37/08/39/194370839.db2.gz HYDRUVAVQGPDJB-ZDUSSCGKSA-N -1 1 459.528 0.876 50 0 JCAAMM COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)OC ZINC000006296533 562937200 /nfs/dbraw/zinc/93/72/00/562937200.db2.gz RSAMJSDEOFTKKL-UHFFFAOYSA-N -1 1 481.527 0.404 50 0 JCAAMM COCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O ZINC000006296539 562937192 /nfs/dbraw/zinc/93/71/92/562937192.db2.gz IKKXSVXBKHHEFE-UHFFFAOYSA-N -1 1 465.528 0.822 50 0 JCAAMM O=C1COc2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1 ZINC000008706612 569594468 /nfs/dbraw/zinc/59/44/68/569594468.db2.gz NBXBXJGHFPFINL-UHFFFAOYSA-N -1 1 453.498 0.839 50 0 JCAAMM CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000008790197 554683238 /nfs/dbraw/zinc/68/32/38/554683238.db2.gz KCISTTKKOUVKBR-OKKOYFSCSA-N -1 1 457.435 0.488 50 0 biogenic JCAAMM CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000008790197 554683236 /nfs/dbraw/zinc/68/32/36/554683236.db2.gz KCISTTKKOUVKBR-OKKOYFSCSA-N -1 1 457.435 0.488 50 0 biogenic JCAAMM O=C(CSc1nccc(=O)[n-]1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000008861599 554758880 /nfs/dbraw/zinc/75/88/80/554758880.db2.gz GVMBQYRXRZKNJD-UHFFFAOYSA-N -1 1 495.583 0.358 50 0 JCAAMM CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])S(=O)(=O)c1cccs1 ZINC000008944045 554833089 /nfs/dbraw/zinc/83/30/89/554833089.db2.gz QNBSRGUSDIAILV-UHFFFAOYSA-N -1 1 475.570 0.734 50 0 JCAAMM Cn1cc(S(=O)(=O)[N-]Cc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(=O)n(C)c1=O ZINC000009046000 554870232 /nfs/dbraw/zinc/87/02/32/554870232.db2.gz QRVSPHYFTUOCIB-UHFFFAOYSA-N -1 1 452.802 0.277 50 0 JCAAMM CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])c1 ZINC000009096839 554895319 /nfs/dbraw/zinc/89/53/19/554895319.db2.gz ADXDOSLJBLEMLF-UHFFFAOYSA-N -1 1 469.541 0.916 50 0 JCAAMM COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000009348551 555115055 /nfs/dbraw/zinc/11/50/55/555115055.db2.gz QMHPJZFQZXHJPT-OUFKLWKOSA-N -1 1 466.288 0.681 50 0 JCAAMM COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000009348554 555115008 /nfs/dbraw/zinc/11/50/08/555115008.db2.gz QMHPJZFQZXHJPT-NFWAQSGPSA-N -1 1 466.288 0.681 50 0 JCAAMM COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(=O)[O-])N[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000009348555 555114992 /nfs/dbraw/zinc/11/49/92/555114992.db2.gz QMHPJZFQZXHJPT-WGDDSDEBSA-N -1 1 466.288 0.681 50 0 JCAAMM O=S(=O)([N-]c1ccc(-n2cnnn2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009546255 555341038 /nfs/dbraw/zinc/34/10/38/555341038.db2.gz DIDMBRAGZXMHJZ-UHFFFAOYSA-N -1 1 450.502 0.484 50 0 JCAAMM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(F)c(F)c1F)NC(=O)NCc1ccccc1 ZINC000009664215 555372985 /nfs/dbraw/zinc/37/29/85/555372985.db2.gz LCRCICCXCRWFGZ-UHFFFAOYSA-N -1 1 459.402 0.951 50 0 JCAAMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc(C(=O)OC)c1 ZINC000009675781 555400419 /nfs/dbraw/zinc/40/04/19/555400419.db2.gz MTDOPTIPUPTKPN-UHFFFAOYSA-N -1 1 461.452 0.611 50 0 JCAAMM COCCN1C(=O)/C(=C/N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)[N-]C1=S ZINC000009705286 555429746 /nfs/dbraw/zinc/42/97/46/555429746.db2.gz FRNXIPNHJSLJDI-NTCAYCPXSA-N -1 1 472.976 0.420 50 0 JCAAMM CNS(=O)(=O)Cc1ccc(CNC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)cc1 ZINC000009806708 555519152 /nfs/dbraw/zinc/51/91/52/555519152.db2.gz PYEAUDKQZAFREN-UHFFFAOYSA-N -1 1 463.560 0.213 50 0 JCAAMM COc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1S(=O)(=O)N1CCOCC1 ZINC000009915524 195022776 /nfs/dbraw/zinc/02/27/76/195022776.db2.gz YRQWMVXUCIBSPC-UHFFFAOYSA-N -1 1 469.497 0.951 50 0 JCAAMM Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000011858306 555837754 /nfs/dbraw/zinc/83/77/54/555837754.db2.gz OWQQWSGOHZWJHI-UHFFFAOYSA-N -1 1 459.527 0.510 50 0 JCAAMM COc1cc(CCNS(C)(=O)=O)c(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000012418221 522337576 /nfs/dbraw/zinc/33/75/76/522337576.db2.gz CDBAQSGOFZGFJM-UHFFFAOYSA-N -1 1 493.585 0.244 50 0 JCAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCC2(CC1)NC(=O)NC2=O ZINC000012560675 556052996 /nfs/dbraw/zinc/05/29/96/556052996.db2.gz DGOZMODWWHTBFT-UHFFFAOYSA-N -1 1 484.494 0.471 50 0 JCAAMM O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])C1=CN2CCS(=O)(=O)N=C2C=C1 ZINC000012809975 195143840 /nfs/dbraw/zinc/14/38/40/195143840.db2.gz POGYSNRKUWTEEA-UHFFFAOYSA-N -1 1 452.514 0.613 50 0 JCAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c1 ZINC000012811126 195144315 /nfs/dbraw/zinc/14/43/15/195144315.db2.gz NOHFNKUIBPDDNM-UHFFFAOYSA-N -1 1 454.530 0.859 50 0 JCAAMM Cc1nc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)[n-]c(=O)c1CCO ZINC000012904432 195178869 /nfs/dbraw/zinc/17/88/69/195178869.db2.gz KCIUIQRLZNJRCU-UHFFFAOYSA-N -1 1 457.512 0.491 50 0 JCAAMM COc1ccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1OC ZINC000012906249 195179784 /nfs/dbraw/zinc/17/97/84/195179784.db2.gz WPBGOGTVHHMNAN-UHFFFAOYSA-N -1 1 479.511 0.799 50 0 JCAAMM CS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])ccc21 ZINC000012976708 556169590 /nfs/dbraw/zinc/16/95/90/556169590.db2.gz PTRAHZRLGJLBMD-UHFFFAOYSA-N -1 1 481.552 0.988 50 0 JCAAMM Nc1cc(=O)[n-]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1 ZINC000013133005 556359081 /nfs/dbraw/zinc/35/90/81/556359081.db2.gz UUFBMGQFUDRZRT-UHFFFAOYSA-N -1 1 459.937 0.757 50 0 JCAAMM O=C(c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCC2(CC1)OCCO2 ZINC000013139671 555336702 /nfs/dbraw/zinc/33/67/02/555336702.db2.gz INUXJQTWXUTKDL-UHFFFAOYSA-N -1 1 463.512 0.528 50 0 JCAAMM COCCN1C(=O)/C(=C\N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)[N-]C1=S ZINC000013149314 1067888771 /nfs/dbraw/zinc/88/87/71/1067888771.db2.gz FRNXIPNHJSLJDI-QINSGFPZSA-N -1 1 472.976 0.420 50 0 JCAAMM COc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4no[n+]([O-])c4c3)cc2)ncn1 ZINC000013688916 555582237 /nfs/dbraw/zinc/58/22/37/555582237.db2.gz VKMIOGZSUSDHDV-UHFFFAOYSA-N -1 1 478.468 0.861 50 0 JCAAMM COc1nccnc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3no[n+]([O-])c3c2)cc1 ZINC000013689292 555582577 /nfs/dbraw/zinc/58/25/77/555582577.db2.gz NFEBBLDQYHXNDE-UHFFFAOYSA-N -1 1 478.468 0.861 50 0 JCAAMM CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)cc2)C1=O ZINC000013690831 555585146 /nfs/dbraw/zinc/58/51/46/555585146.db2.gz ZFHQEWNBPWXTCU-UHFFFAOYSA-N -1 1 473.554 0.837 50 0 JCAAMM Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000013691294 555585454 /nfs/dbraw/zinc/58/54/54/555585454.db2.gz BPJCNECDXHKRAU-GFCCVEGCSA-N -1 1 473.554 0.756 50 0 JCAAMM Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000013691295 555585445 /nfs/dbraw/zinc/58/54/45/555585445.db2.gz BPJCNECDXHKRAU-LBPRGKRZSA-N -1 1 473.554 0.756 50 0 JCAAMM [NH3+][C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)[C@@H](O)NCC(=O)[O-])C(=O)[O-] ZINC000014359051 555798202 /nfs/dbraw/zinc/79/82/02/555798202.db2.gz MANOUDCFIWPZHP-DVOMOZLQSA-N -1 1 478.365 0.352 50 0 JCAAMM [NH3+][C@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)[C@@H](O)NCC(=O)[O-])C(=O)[O-] ZINC000014359053 555798112 /nfs/dbraw/zinc/79/81/12/555798112.db2.gz MANOUDCFIWPZHP-XJKCOSOUSA-N -1 1 478.365 0.352 50 0 JCAAMM COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016024589 556115379 /nfs/dbraw/zinc/11/53/79/556115379.db2.gz QMHPJZFQZXHJPT-IBWPGLOJSA-N -1 1 466.288 0.681 50 0 JCAAMM O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3ccc4c(c3)OCCO4)c(=O)c1-2 ZINC000016037647 556119940 /nfs/dbraw/zinc/11/99/40/556119940.db2.gz IBWIVIRJRUSRRV-UYAOXDASSA-N -1 1 474.429 0.530 50 0 JCAAMM O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3ccc4c(c3)OCCO4)c(=O)c1-2 ZINC000016037648 556119964 /nfs/dbraw/zinc/11/99/64/556119964.db2.gz IBWIVIRJRUSRRV-ICSRJNTNSA-N -1 1 474.429 0.530 50 0 JCAAMM O=C(CCNS(=O)(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000016492273 526513518 /nfs/dbraw/zinc/51/35/18/526513518.db2.gz VXLBVFNKCNHMAJ-UHFFFAOYSA-N -1 1 469.541 0.720 50 0 JCAAMM O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000016492692 526481254 /nfs/dbraw/zinc/48/12/54/526481254.db2.gz VOSQPGGCNWULOL-HOTGVXAUSA-N -1 1 463.512 0.693 50 0 JCAAMM O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3ccc4c(c3)OCO4)c(=O)c1-2 ZINC000018066102 556282237 /nfs/dbraw/zinc/28/22/37/556282237.db2.gz NQEQQKIHDQKEKX-MJGOQNOKSA-N -1 1 460.402 0.488 50 0 JCAAMM CC(=O)c1ccc(-n2c(O)c3[n-][nH]c(C(=O)CCN4C(=O)c5ccccc5C4=O)c-3c2=O)cc1 ZINC000018193852 556301906 /nfs/dbraw/zinc/30/19/06/556301906.db2.gz YTCFAKPNWDJSQD-QUCCMNQESA-N -1 1 458.430 0.962 50 0 JCAAMM NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)CC1 ZINC000022610451 526859862 /nfs/dbraw/zinc/85/98/62/526859862.db2.gz SBZVLPQJAZPKSG-CYBMUJFWSA-N -1 1 468.470 0.307 50 0 JCAAMM NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)CC1 ZINC000022610453 526859499 /nfs/dbraw/zinc/85/94/99/526859499.db2.gz SBZVLPQJAZPKSG-ZDUSSCGKSA-N -1 1 468.470 0.307 50 0 JCAAMM COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cc1[N-]S(C)(=O)=O ZINC000022993668 555995994 /nfs/dbraw/zinc/99/59/94/555995994.db2.gz PZTFHRIMWVOHOH-UHFFFAOYSA-N -1 1 465.532 0.866 50 0 JCAAMM Cn1c(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3[O-])nc2n(C)c1=O ZINC000023075881 556004819 /nfs/dbraw/zinc/00/48/19/556004819.db2.gz KJYBLBUJJNQPFY-UHFFFAOYSA-N -1 1 459.484 0.375 50 0 JCAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCc1cccc(S(=O)(=O)NC(C)C)c1 ZINC000023111750 556010889 /nfs/dbraw/zinc/01/08/89/556010889.db2.gz CBOXFPSIRJZRGK-UHFFFAOYSA-N -1 1 477.587 0.851 50 0 JCAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 ZINC000025077279 556178827 /nfs/dbraw/zinc/17/88/27/556178827.db2.gz WQDHICCFHLSIDK-UHFFFAOYSA-N -1 1 484.557 0.757 50 0 JCAAMM NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000027025426 556272544 /nfs/dbraw/zinc/27/25/44/556272544.db2.gz NNKPCKYPYAXYCF-UHFFFAOYSA-N -1 1 469.526 0.726 50 0 JCAAMM O=C(C=C1SC(=O)[N-]C1=O)Oc1ccc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=O)cc1 ZINC000027642107 1070302235 /nfs/dbraw/zinc/30/22/35/1070302235.db2.gz ALBNVPFDMSBIHM-ODSHWVGSSA-N -1 1 492.473 0.957 50 0 JCAAMM O=C(C=C1SC(=O)[N-]C1=O)Oc1ccccc1C=NNC(=O)Cn1ncn(-c2ccccc2)c1=O ZINC000027642113 1070302369 /nfs/dbraw/zinc/30/23/69/1070302369.db2.gz BCOKKCFKGAKUDO-ODSHWVGSSA-N -1 1 492.473 0.957 50 0 JCAAMM COc1c([O-])c2c(=O)cc(-c3ccc(O)cc3)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000031155527 569602463 /nfs/dbraw/zinc/60/24/63/569602463.db2.gz GCLAFEGUXXHIFT-IWLDQSELSA-N -1 1 462.407 0.059 50 0 biogenic,in-vitro JCAAMM COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc([O-])cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O ZINC000033650025 522935056 /nfs/dbraw/zinc/93/50/56/522935056.db2.gz CYGIJEJDYJOUAN-JSGXPVSSSA-N -1 1 482.441 0.991 50 0 JCAAMM CS(=O)(=O)N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1 ZINC000036360958 569772664 /nfs/dbraw/zinc/77/26/64/569772664.db2.gz LXHIZDOTDUNFDY-SFHVURJKSA-N -1 1 452.489 0.674 50 0 JCAAMM CS(=O)(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1 ZINC000036360959 525176045 /nfs/dbraw/zinc/17/60/45/525176045.db2.gz LXHIZDOTDUNFDY-GOSISDBHSA-N -1 1 452.489 0.674 50 0 JCAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000036408720 569775577 /nfs/dbraw/zinc/77/55/77/569775577.db2.gz CMHYVJVBOHFSKX-UHFFFAOYSA-N -1 1 486.548 0.770 50 0 JCAAMM NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)c(N3CCS(=O)(=O)CC3)c2)cc1 ZINC000058251684 195375286 /nfs/dbraw/zinc/37/52/86/195375286.db2.gz IQMZZEAWPAMJRP-UHFFFAOYSA-N -1 1 463.534 0.509 50 0 JCAAMM O=S(=O)([N-]c1ccc(F)c(N2CCS(=O)(=O)CC2)c1)c1cccc(-n2cnnn2)c1 ZINC000058264072 195375229 /nfs/dbraw/zinc/37/52/29/195375229.db2.gz NMSCXWZQLJAVKV-UHFFFAOYSA-N -1 1 452.493 0.837 50 0 JCAAMM Cc1nc(N2CCCC2)[n-]c(=O)c1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000058315625 195377172 /nfs/dbraw/zinc/37/71/72/195377172.db2.gz ZJJLZEBTANCHLM-UHFFFAOYSA-N -1 1 475.571 0.558 50 0 JCAAMM Cc1cccc(C)c1NC(=O)C[C@@H](CN1CCN(CC(=O)N2CCN(C)CC2)CC1)C(=O)[O-] ZINC000061721916 569609195 /nfs/dbraw/zinc/60/91/95/569609195.db2.gz NFVQRARVNCIANL-FQEVSTJZSA-N -1 1 459.591 0.724 50 0 JCAAMM Cc1cccc(C)c1NC(=O)C[C@H](CN1CCN(CC(=O)N2CCN(C)CC2)CC1)C(=O)[O-] ZINC000061721917 569609263 /nfs/dbraw/zinc/60/92/63/569609263.db2.gz NFVQRARVNCIANL-HXUWFJFHSA-N -1 1 459.591 0.724 50 0 JCAAMM Cc1nc(S(=O)(=O)NCCC(=O)OCC(=O)[N-]C(=O)c2ccc(OC(F)F)cc2)cn1C ZINC000062589967 569612333 /nfs/dbraw/zinc/61/23/33/569612333.db2.gz WHEHCLSLCCXGDG-UHFFFAOYSA-N -1 1 474.442 0.498 50 0 JCAAMM O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3ccc4c(c3)OCCO4)c(=O)c1-2 ZINC000100859254 569772630 /nfs/dbraw/zinc/77/26/30/569772630.db2.gz IBWIVIRJRUSRRV-QUCCMNQESA-N -1 1 474.429 0.530 50 0 JCAAMM CS(=O)(=O)c1ccc(C([O-])=C2C(=O)[C@@H](O)C[C@H](O)C2=O)c(Cl)c1COCC(F)(F)F ZINC000101234462 569787763 /nfs/dbraw/zinc/78/77/63/569787763.db2.gz KGPIRVWYAUCFAI-UWVGGRQHSA-N -1 1 472.821 0.885 50 0 JCAAMM CS(=O)(=O)c1ccc(C([O-])=C2C(=O)[C@H](O)C[C@@H](O)C2=O)c(Cl)c1COCC(F)(F)F ZINC000101234470 569787830 /nfs/dbraw/zinc/78/78/30/569787830.db2.gz KGPIRVWYAUCFAI-NXEZZACHSA-N -1 1 472.821 0.885 50 0 JCAAMM COc1cc2c(cc1OC)CN(Cc1coc(=O)c(CN3CCN(S(C)(=O)=O)CC3)c1[O-])CC2 ZINC000101374282 569795089 /nfs/dbraw/zinc/79/50/89/569795089.db2.gz XPLCEPIOWPSWGJ-UHFFFAOYSA-N -1 1 493.582 0.998 50 0 JCAAMM O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000102913965 130387590 /nfs/dbraw/zinc/38/75/90/130387590.db2.gz VOSQPGGCNWULOL-IYBDPMFKSA-N -1 1 463.512 0.693 50 0 JCAAMM O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000102913968 130387669 /nfs/dbraw/zinc/38/76/69/130387669.db2.gz VOSQPGGCNWULOL-HZPDHXFCSA-N -1 1 463.512 0.693 50 0 JCAAMM O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3ccc4c(c3)OCCO4)c(=O)c1-2 ZINC000103530657 569835831 /nfs/dbraw/zinc/83/58/31/569835831.db2.gz IBWIVIRJRUSRRV-AZUAARDMSA-N -1 1 474.429 0.530 50 0 JCAAMM [NH3+][C@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)[C@H](O)NCC(=O)[O-])C(=O)[O-] ZINC000245267505 570061096 /nfs/dbraw/zinc/06/10/96/570061096.db2.gz MANOUDCFIWPZHP-IOASZLSFSA-N -1 1 478.365 0.352 50 0 JCAAMM [NH3+][C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)[C@H](O)NCC(=O)[O-])C(=O)[O-] ZINC000245267507 570061118 /nfs/dbraw/zinc/06/11/18/570061118.db2.gz MANOUDCFIWPZHP-WWGRRREGSA-N -1 1 478.365 0.352 50 0 JCAAMM CCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 ZINC000253499835 570101103 /nfs/dbraw/zinc/10/11/03/570101103.db2.gz PHTZWFITMNFQCB-CZIXKKEKSA-N -1 1 460.435 0.743 50 0 biogenic JCAAMM CCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000253499835 570101101 /nfs/dbraw/zinc/10/11/01/570101101.db2.gz PHTZWFITMNFQCB-CZIXKKEKSA-N -1 1 460.435 0.743 50 0 biogenic JCAAMM CCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 ZINC000253499836 570101134 /nfs/dbraw/zinc/10/11/34/570101134.db2.gz PHTZWFITMNFQCB-GBCNUAAFSA-N -1 1 460.435 0.743 50 0 biogenic JCAAMM CCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000253499836 570101133 /nfs/dbraw/zinc/10/11/33/570101133.db2.gz PHTZWFITMNFQCB-GBCNUAAFSA-N -1 1 460.435 0.743 50 0 biogenic JCAAMM CS(=O)(=O)c1ccc(C([O-])=C2C(=O)[C@H](O)C[C@H](O)C2=O)c(Cl)c1COCC(F)(F)F ZINC000257355045 570153402 /nfs/dbraw/zinc/15/34/02/570153402.db2.gz KGPIRVWYAUCFAI-IAZYJMLFSA-N -1 1 472.821 0.885 50 0 JCAAMM CS(=O)(=O)c1ccc(C(=O)C2=C([O-])[C@H](O)C[C@H](O)C2=O)c(Cl)c1COCC(F)(F)F ZINC000257355045 570153400 /nfs/dbraw/zinc/15/34/00/570153400.db2.gz KGPIRVWYAUCFAI-IAZYJMLFSA-N -1 1 472.821 0.885 50 0 JCAAMM COC(=O)Cc1c(C)c2ccc(=O)c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c-2oc1[O-] ZINC000334159259 570184462 /nfs/dbraw/zinc/18/44/62/570184462.db2.gz KKEPIAMBAJLGMS-HNNXBMFYSA-N -1 1 464.540 0.779 50 0 JCAAMM COC(=O)Cc1c(C)c2ccc(=O)c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c-2oc1[O-] ZINC000334159260 570184471 /nfs/dbraw/zinc/18/44/71/570184471.db2.gz KKEPIAMBAJLGMS-OAHLLOKOSA-N -1 1 464.540 0.779 50 0 JCAAMM