smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1C(=O)N1CC[N+](=N)CC1 ZINC000026015978 563021848 /nfs/dbraw/zinc/02/18/48/563021848.db2.gz ODAWGRGVRSDZRM-UHFFFAOYSA-O 1 0 452.318 3.519 1 10 JHCFRO COc1cccc2c1nc1c(C(=O)NCC[NH+](C)C)cccc1c2Nc1cc(N)cc(CO)c1 ZINC000027524465 563045386 /nfs/dbraw/zinc/04/53/86/563045386.db2.gz HRNSJWPFXAQDHW-UHFFFAOYSA-N 1 0 459.550 3.506 1 10 JHCFRO O=C(Cc1ccc(O)c(CN2CCC([NH+]3CCCCC3)CC2)c1)OC[C@@H]1COc2ccccc2O1 ZINC000026504063 563029398 /nfs/dbraw/zinc/02/93/98/563029398.db2.gz SBUMWMBXJVXBJT-DEOSSOPVSA-N 1 0 480.605 3.768 1 10 JHCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NS(C)(=O)=O)c1 ZINC000026940415 563037772 /nfs/dbraw/zinc/03/77/72/563037772.db2.gz MQUVRZDCYJUOMD-UHFFFAOYSA-N 1 0 456.549 3.875 1 10 JHCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(CCC(N)=O)cccc12 ZINC000028007346 563054631 /nfs/dbraw/zinc/05/46/31/563054631.db2.gz SOAUOAPWHWHESP-UHFFFAOYSA-N 1 0 464.547 3.930 1 10 JHCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2c(C(N)=O)cccc12 ZINC000029347226 563101470 /nfs/dbraw/zinc/10/14/70/563101470.db2.gz YFQTXZNOMRWSTJ-UHFFFAOYSA-N 1 0 450.520 3.919 1 10 JHCFRO COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1Nc1c2ccccc2nc2c(C(N)=O)cccc21 ZINC000026841759 563036798 /nfs/dbraw/zinc/03/67/98/563036798.db2.gz QYVBKRSVEPCJQI-UHFFFAOYSA-N 1 0 493.589 3.720 1 10 JHCFRO COc1cccc2c1ccc1nc3cc(Br)cc(C(=O)NCC[NH+](C)C)c3nc12 ZINC000027867775 563052432 /nfs/dbraw/zinc/05/24/32/563052432.db2.gz RJMGRPQFLUOHMP-UHFFFAOYSA-N 1 0 453.340 3.999 1 10 JHCFRO O=C(Cc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)OC[C@@H]1COc2ccccc2O1 ZINC000003651312 562927643 /nfs/dbraw/zinc/92/76/43/562927643.db2.gz HLQWZRORUBOPJF-QHCPKHFHSA-N 1 0 466.578 3.510 1 10 JHCFRO O=C(Cc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)OCc1ccc2c(c1)OCO2 ZINC000026500466 563029089 /nfs/dbraw/zinc/02/90/89/563029089.db2.gz DODAWMVDSSNYMK-UHFFFAOYSA-N 1 0 452.551 3.598 1 10 JHCFRO COc1ccc(C[N@@H+]2CC[C@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)c(O)c1 ZINC000045196238 563177851 /nfs/dbraw/zinc/17/78/51/563177851.db2.gz IGEDNIVNMVHKOH-DEOSSOPVSA-N 1 0 458.558 3.778 1 10 JHCFRO CN(C)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])C(c2ccccc2)c2ccccc2)cc1 ZINC000025966892 563020638 /nfs/dbraw/zinc/02/06/38/563020638.db2.gz DKGUNWMQFBGTSJ-BDYUSTAISA-N 1 0 470.617 3.519 1 10 JHCFRO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+](C)C)nc1C[S@](=O)c1ccc(F)cc1 ZINC000040859921 563149863 /nfs/dbraw/zinc/14/98/63/563149863.db2.gz JIXMGOGMAUKMBC-JGCGQSQUSA-N 1 0 460.527 3.634 1 10 JHCFRO CN(C)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)cc1 ZINC000013779038 562991331 /nfs/dbraw/zinc/99/13/31/562991331.db2.gz DKGUNWMQFBGTSJ-AHKZPQOWSA-N 1 0 470.617 3.519 1 10 JHCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(N3C(=O)CNC3=O)ccc21 ZINC000026850039 563037281 /nfs/dbraw/zinc/03/72/81/563037281.db2.gz PJKZVHYEBOLJQF-UHFFFAOYSA-N 1 0 491.529 3.568 1 10 JHCFRO CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@H+](C)[C@H]1Cc1cn(C)c3cccc2c13 ZINC000008035407 562938814 /nfs/dbraw/zinc/93/88/14/562938814.db2.gz YSEXMKHXIOCEJA-OECQAKIHSA-N 1 0 484.394 3.911 1 10 JHCFRO CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000026935924 563037485 /nfs/dbraw/zinc/03/74/85/563037485.db2.gz AGHIHPUCCWCIKU-UHFFFAOYSA-N 1 0 456.549 3.875 1 10 JHCFRO CCOC(=O)[C@H]1Cc2cc(C(=O)c3cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c3)c(Cl)c(Cl)c2O1 ZINC000027654343 563048966 /nfs/dbraw/zinc/04/89/66/563048966.db2.gz PFDNCUMXCANXLM-GOSISDBHSA-N 1 0 495.403 3.920 1 10 JHCFRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2cc3c(cc2O)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)C1 ZINC000059589174 560082437 /nfs/dbraw/zinc/08/24/37/560082437.db2.gz LQAUBEXTCPPEEH-AIQFOMFISA-N 1 0 486.524 3.512 1 10 biogenic,in-vitro JHCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccncc2)c1 ZINC000013863521 563003449 /nfs/dbraw/zinc/00/34/49/563003449.db2.gz QVZMTKPFUHBAMZ-QVIHXGFCSA-N 1 0 468.949 3.983 1 10 JHCFRO O=C(Cc1ccc(O)c(CN2CCC([NH+]3CCCCC3)CC2)c1)OC[C@H]1COc2ccccc2O1 ZINC000026504068 563029405 /nfs/dbraw/zinc/02/94/05/563029405.db2.gz SBUMWMBXJVXBJT-XMMPIXPASA-N 1 0 480.605 3.768 1 10 JHCFRO O=c1ccc(-n2ccc3ccccc32)nn1CCCC[NH+]1CCN(c2ccc3c(c2)OCCO3)CC1 ZINC000040949643 563159244 /nfs/dbraw/zinc/15/92/44/563159244.db2.gz UAXRSLBOYVFMKT-UHFFFAOYSA-N 1 0 485.588 3.561 1 10 JHCFRO CN1CCN(C(=O)c2cccc3c(NCCn4nnc5ccccc54)c4ccccc4[nH+]c23)CC1 ZINC000045322877 563188659 /nfs/dbraw/zinc/18/86/59/563188659.db2.gz UEJAWAWNXOFCTB-UHFFFAOYSA-N 1 0 465.561 3.632 1 10 JHCFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cc(C(=O)N(C)C)cc(O)c2O)c1F ZINC000013474034 562966620 /nfs/dbraw/zinc/96/66/20/562966620.db2.gz QBMHZNICVBSUOF-UHFFFAOYSA-N 1 0 458.421 3.650 1 10 JHCFRO [NH3+][C@H]1CCCN(c2nc3c(n2Cc2ccccc2C(F)(F)F)C(=O)c2ccccc2C3=O)C1 ZINC000014953929 563007317 /nfs/dbraw/zinc/00/73/17/563007317.db2.gz RYSKFXDNLZWOKH-HNNXBMFYSA-N 1 0 454.452 3.653 1 10 JHCFRO CS(=O)(=O)Nc1cc(Nc2c3ccccc3[nH+]c3ccccc32)cc(NS(C)(=O)=O)c1 ZINC000026841824 563036831 /nfs/dbraw/zinc/03/68/31/563036831.db2.gz QJLLDPNASWOGGX-UHFFFAOYSA-N 1 0 456.549 3.875 1 10 JHCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(CCC(N)=O)ccc21 ZINC000026848063 563037187 /nfs/dbraw/zinc/03/71/87/563037187.db2.gz XLCCPXTWIWYAFI-UHFFFAOYSA-N 1 0 464.547 3.930 1 10 JHCFRO COc1ccc(N2CNC(=O)C23CC[NH+]([C@@H]2CCCC[C@@]2(O)c2ccc(Cl)cc2)CC3)cc1 ZINC000028563819 563069059 /nfs/dbraw/zinc/06/90/59/563069059.db2.gz GNWJPBZDDXTBAA-ZEQKJWHPSA-N 1 0 470.013 3.907 1 10 JHCFRO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+](C)C)nc1C[S@@](=O)c1ccc(F)cc1 ZINC000040859919 563149853 /nfs/dbraw/zinc/14/98/53/563149853.db2.gz JIXMGOGMAUKMBC-YTTGMZPUSA-N 1 0 460.527 3.634 1 10 JHCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC3CCCCC3)c2)ccc1O ZINC000085625576 560069332 /nfs/dbraw/zinc/06/93/32/560069332.db2.gz JVSRQUXUCHTKJW-HXUWFJFHSA-N 1 0 473.566 3.695 1 10 biogenic,in-vitro JHCFRO COc1ccc(C[N@@H+]2CC[C@@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)c(O)c1 ZINC000045196240 563177854 /nfs/dbraw/zinc/17/78/54/563177854.db2.gz IGEDNIVNMVHKOH-XMMPIXPASA-N 1 0 458.558 3.778 1 10 JHCFRO [NH3+][C@H]1CCCC[C@@H]1NC(=O)c1c2ncnc3c2c(c2c1N[C@@H]1CCCC[C@H]1N2)C(=O)c1ccccc1-3 ZINC000000580707 562918001 /nfs/dbraw/zinc/91/80/01/562918001.db2.gz PYMJARYEQYKRFZ-INDMIFKZSA-N 1 0 482.588 3.990 1 10 JHCFRO C[NH+](C)CCNC(=O)c1ccc(Cl)c2c1nc1ccccc1c2Nc1ccc(S(N)(=O)=O)cc1 ZINC000005616068 562934487 /nfs/dbraw/zinc/93/44/87/562934487.db2.gz NBJBYEWUDQCCEY-UHFFFAOYSA-N 1 0 498.008 3.724 1 10 JHCFRO CN1CCN(C(=O)c2ccc3c(c2)[nH+]c2ccccc2c3NCCn2nnc3ccccc32)CC1 ZINC000045245010 563181522 /nfs/dbraw/zinc/18/15/22/563181522.db2.gz YAIBPFDYPYBECE-UHFFFAOYSA-N 1 0 465.561 3.632 1 10 JHCFRO CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)NC(=[NH+]Cc2ccccc2)N1 ZINC000049046734 563199407 /nfs/dbraw/zinc/19/94/07/563199407.db2.gz IEDLVLMGPKSJGC-HSZRJFAPSA-N 1 0 473.489 3.709 1 10 JHCFRO CCOC(=O)[C@@H]1Cc2cc(C(=O)c3cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c3)c(Cl)c(Cl)c2O1 ZINC000027654339 563048925 /nfs/dbraw/zinc/04/89/25/563048925.db2.gz PFDNCUMXCANXLM-SFHVURJKSA-N 1 0 495.403 3.920 1 10 JHCFRO CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(C4CC[NH2+]CC4)[nH]c3-c3ccccc3)cc21 ZINC000013641300 562980054 /nfs/dbraw/zinc/98/00/54/562980054.db2.gz AHYBUDNXNREQSI-UHFFFAOYSA-N 1 0 464.595 3.729 1 10 JHCFRO O=C(Cc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)OCc1ccc([N+](=O)[O-])cc1 ZINC000026567978 563029768 /nfs/dbraw/zinc/02/97/68/563029768.db2.gz DUSOBYPJFMHLPR-UHFFFAOYSA-N 1 0 453.539 3.778 1 10 JHCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCCc3ccccc3)c2)ccc1O ZINC000085625560 560069358 /nfs/dbraw/zinc/06/93/58/560069358.db2.gz RYHQMPPSWSHTTG-HSZRJFAPSA-N 1 0 495.572 3.605 1 10 biogenic,in-vitro JHCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1NS(C)(=O)=O ZINC000026935309 563037483 /nfs/dbraw/zinc/03/74/83/563037483.db2.gz ORYSLIJFNLZZIT-UHFFFAOYSA-N 1 0 456.549 3.875 1 10 JHCFRO CCOC(=O)c1c(CS(=O)(=O)c2cccc(OC)c2)n(C)c2ccc(O)c(C[NH+]3CCCC3)c21 ZINC000059870429 563209349 /nfs/dbraw/zinc/20/93/49/563209349.db2.gz VVAKXKGNJZQRGS-UHFFFAOYSA-N 1 0 486.590 3.639 1 10 JHCFRO COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592722 560065638 /nfs/dbraw/zinc/06/56/38/560065638.db2.gz VVRQSSNZZQLUPC-TWWXNUTPSA-N 1 0 462.546 3.891 1 10 biogenic,in-vitro JHCFRO CC(C)N1C[C@@H]([NH2+]Cc2ccccc2O)C[C@H]1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000022911687 563017363 /nfs/dbraw/zinc/01/73/63/563017363.db2.gz FVQYUHLHTDJVFH-GMAHTHKFSA-N 1 0 490.570 3.701 1 10 JHCFRO COc1cc(C(=O)Nc2cc(C[NH+]3CCCC3)c([O-])c(C[NH+]3CCCC3)c2)cc(OC)c1OC ZINC000028766163 563078668 /nfs/dbraw/zinc/07/86/68/563078668.db2.gz OPYZYVXWRINNGM-UHFFFAOYSA-N 1 0 469.582 3.862 1 10 JHCFRO O=C1c2cc(OCC[NH+]3CCCC3)ccc2-c2c1c1ccccc1c(=O)n2CCN1CCCC1 ZINC000040420378 563141319 /nfs/dbraw/zinc/14/13/19/563141319.db2.gz WDDMSUFVNJCZOG-UHFFFAOYSA-N 1 0 457.574 3.783 1 10 JHCFRO CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)NC(=[NH+]Cc2ccccc2)N1 ZINC000049046730 563199462 /nfs/dbraw/zinc/19/94/62/563199462.db2.gz IEDLVLMGPKSJGC-QHCPKHFHSA-N 1 0 473.489 3.709 1 10 JHCFRO O=C(Cc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)OC[C@H]1COc2ccccc2O1 ZINC000003651314 562927655 /nfs/dbraw/zinc/92/76/55/562927655.db2.gz HLQWZRORUBOPJF-HSZRJFAPSA-N 1 0 466.578 3.510 1 10 JHCFRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2c(O)ccc3c2OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)C1 ZINC000059587555 560082796 /nfs/dbraw/zinc/08/27/96/560082796.db2.gz JXSLKTOGVPMPCS-AIQFOMFISA-N 1 0 486.524 3.512 1 10 biogenic,in-vitro JHCFRO COc1cccc(N2CC[NH+](CCC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c1 ZINC000026161241 563022789 /nfs/dbraw/zinc/02/27/89/563022789.db2.gz YHWWMURCIGWTSI-AREMUKBSSA-N 1 0 451.611 3.970 1 10 JHCFRO COc1cc(NS(=O)(=O)OC)ccc1Nc1c2ccccc2[nH+]c2c(CCC(N)=O)cccc12 ZINC000026842687 563036938 /nfs/dbraw/zinc/03/69/38/563036938.db2.gz DOMWCXZERHZTHE-UHFFFAOYSA-N 1 0 480.546 3.861 1 10 JHCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(Br)cc3)CC2)c(OC)c1 ZINC000045288845 563184580 /nfs/dbraw/zinc/18/45/80/563184580.db2.gz WSOPSHVSBTVWGQ-UHFFFAOYSA-N 1 0 476.415 3.799 1 10 JHCFRO Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4ccc([N+](=O)[O-])n4C)c3[nH+]c12 ZINC000005845775 562935459 /nfs/dbraw/zinc/93/54/59/562935459.db2.gz UXBLZHXWAXCYRN-UHFFFAOYSA-O 1 0 461.546 3.532 1 10 JHCFRO COc1cccc(N2CC[NH+](CCC(=O)N[C@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c1 ZINC000026161250 563022829 /nfs/dbraw/zinc/02/28/29/563022829.db2.gz YHWWMURCIGWTSI-SANMLTNESA-N 1 0 451.611 3.970 1 10 JHCFRO [NH3+][C@@H]1CCCN(c2nc3c(n2Cc2ccccc2C(F)(F)F)C(=O)c2ccccc2C3=O)C1 ZINC000014953925 563007337 /nfs/dbraw/zinc/00/73/37/563007337.db2.gz RYSKFXDNLZWOKH-OAHLLOKOSA-N 1 0 454.452 3.653 1 10 JHCFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(N2CCN(c3ccc4c(c3)OCO4)CC2)c1F ZINC000029552068 563106386 /nfs/dbraw/zinc/10/63/86/563106386.db2.gz FVQANJGIHHWEOI-UHFFFAOYSA-N 1 0 467.476 3.800 1 10 JHCFRO [NH3+]Cc1ccc(N2CCC(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)cc1 ZINC000034804683 563116505 /nfs/dbraw/zinc/11/65/05/563116505.db2.gz UDBIERVVNVYSDR-UHFFFAOYSA-N 1 0 478.662 3.521 1 10 JHCFRO [NH3+]CCNC(=O)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000045495448 563195572 /nfs/dbraw/zinc/19/55/72/563195572.db2.gz YPJKQXXYRRXMSB-YBEGLDIGSA-N 1 0 451.495 3.800 1 10 JHCFRO