smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(CCCNC(=O)CCCN2c3ccccc3Sc3ncccc3C2=O)CC1 ZINC000020993552 195263044 /nfs/dbraw/zinc/26/30/44/195263044.db2.gz FFVGLEOPCXTYSH-UHFFFAOYSA-N 1 0 453.612 2.727 10 0 JFAERO COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](C/C=C/c3ccco3)CC2)C1=O ZINC000014745989 523168604 /nfs/dbraw/zinc/16/86/04/523168604.db2.gz RMSQDOWWWODKGM-WEVVVXLNSA-N 1 0 451.523 2.807 10 0 JFAERO COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](Cc2cnn(C)c2)CC3)cc1 ZINC000014733119 523945098 /nfs/dbraw/zinc/94/50/98/523945098.db2.gz LPALMJGNBUEKNX-UHFFFAOYSA-N 1 0 453.587 2.926 10 0 JFAERO Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NC[C@@H]3CCCO3)c2)c(C)c1 ZINC000033121289 524325687 /nfs/dbraw/zinc/32/56/87/524325687.db2.gz PPKWYPBVFDQKGI-NRFANRHFSA-N 1 0 486.638 2.731 10 0 JFAERO CC[NH+]1CCN(CCNC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1 ZINC000020735643 555847314 /nfs/dbraw/zinc/84/73/14/555847314.db2.gz RZZQGRUSGUEECL-UHFFFAOYSA-N 1 0 474.410 2.928 10 0 JFAERO CCCC[N@H+](C)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759073 194395380 /nfs/dbraw/zinc/39/53/80/194395380.db2.gz YRZBIJNCRRGKIN-UHFFFAOYSA-N 1 0 458.422 2.758 10 0 JFAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)CN1C(=O)CN(C(=O)Nc2ccc(F)cc2)c2ccccc21 ZINC000021943374 195339805 /nfs/dbraw/zinc/33/98/05/195339805.db2.gz ZTTDXBFLKHSXHN-LJQANCHMSA-N 1 0 453.518 2.811 10 0 JFAERO COC(=O)c1c(OC[C@H]2CCC[N@H+](C)C2)cc(=O)n2c1CCN(C/C=C/c1ccco1)CC2 ZINC000012245200 521781903 /nfs/dbraw/zinc/78/19/03/521781903.db2.gz AFOLCZRHJLHLPV-QTWIXLPOSA-N 1 0 455.555 2.520 10 0 JFAERO CCn1c(=O)c(N2CCC[C@@H](C(=O)NCCC[N@@H+]3CCc4ccccc4C3)C2)nc2cccnc21 ZINC000033259460 523101865 /nfs/dbraw/zinc/10/18/65/523101865.db2.gz DXTGBMLBTJTRLH-JOCHJYFZSA-N 1 0 474.609 2.592 10 0 JFAERO Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NC[C@H]3CCCO3)c2)c(C)c1 ZINC000033121291 524324853 /nfs/dbraw/zinc/32/48/53/524324853.db2.gz PPKWYPBVFDQKGI-OAQYLSRUSA-N 1 0 486.638 2.731 10 0 JFAERO O=C(Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1)N1CC[NH+]([C@@H]2CCc3ccccc3C2)CC1 ZINC000014987528 527368807 /nfs/dbraw/zinc/36/88/07/527368807.db2.gz WKVHMMDIWZPYQY-HSZRJFAPSA-N 1 0 487.560 2.566 10 0 JFAERO CN1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC[NH+](C)C)cc3)n2)CC1 ZINC000036045208 521784064 /nfs/dbraw/zinc/78/40/64/521784064.db2.gz PBUCRMXGCJHYNG-UHFFFAOYSA-N 1 0 482.576 2.831 10 0 JFAERO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCCCC3)c21 ZINC000002459237 554222528 /nfs/dbraw/zinc/22/25/28/554222528.db2.gz OMZSEBLODLWGAE-UHFFFAOYSA-N 1 0 458.422 2.903 10 0 JFAERO CC[N@@H+]1CCC[C@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831317 555533074 /nfs/dbraw/zinc/53/30/74/555533074.db2.gz FJEIWRGXSZUKTA-FQEVSTJZSA-N 1 0 476.556 2.765 10 0 JFAERO CC[NH+](CC)CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000009831340 555533415 /nfs/dbraw/zinc/53/34/15/555533415.db2.gz GLCZYTJBKYDRTD-UHFFFAOYSA-N 1 0 460.582 2.678 10 0 JFAERO CC[NH+](CC)CCN(C)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O ZINC000012247730 520639471 /nfs/dbraw/zinc/63/94/71/520639471.db2.gz KPUXWHYOIIBIKA-AREMUKBSSA-N 1 0 450.583 2.777 10 0 JFAERO CC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2cc(C)c(C)cc2C)cnc1N1CC[NH2+]CC1 ZINC000035514019 522215698 /nfs/dbraw/zinc/21/56/98/522215698.db2.gz IYBSHIZXKMEJQL-GOSISDBHSA-N 1 0 459.616 2.746 10 0 JFAERO COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731484 522451470 /nfs/dbraw/zinc/45/14/70/522451470.db2.gz ZGWUGWOEAXQEOI-UHFFFAOYSA-N 1 0 456.572 2.817 10 0 JFAERO Cc1ccc(Cn2c3nnc(CCC(=O)NCC[NH+]4CCCC4)n3c3ccccc3c2=O)cc1 ZINC000009831416 555533783 /nfs/dbraw/zinc/53/37/83/555533783.db2.gz CTNXTVKBCYFRJY-UHFFFAOYSA-N 1 0 458.566 2.546 10 0 JFAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCC[NH+]1CCCC1 ZINC000009831489 555534059 /nfs/dbraw/zinc/53/40/59/555534059.db2.gz XRNFLOACTKMGSR-UHFFFAOYSA-N 1 0 478.984 2.891 10 0 JFAERO Cn1ccnc1[C@@H]1CCCC[N@@H+]1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000012098618 555905449 /nfs/dbraw/zinc/90/54/49/555905449.db2.gz OYIWPULWTPNQOI-VWLOTQADSA-N 1 0 480.657 2.678 10 0 JFAERO CCC[NH+](CCC)Cc1c(C(=O)NN=C/C(C)=C\c2ccccc2)nnn1-c1nonc1N ZINC000004456387 562933433 /nfs/dbraw/zinc/93/34/33/562933433.db2.gz NRDCILSNYFGEBU-HEVZOGSJSA-N 1 0 451.535 2.674 10 0 JFAERO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[NH+](C)C)cc1 ZINC000012634547 195066133 /nfs/dbraw/zinc/06/61/33/195066133.db2.gz QBHGQYDGJFIPDF-JOCHJYFZSA-N 1 0 463.575 2.654 10 0 JFAERO CC[NH+](CC)CCN(C)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O ZINC000012247729 520640150 /nfs/dbraw/zinc/64/01/50/520640150.db2.gz KPUXWHYOIIBIKA-SANMLTNESA-N 1 0 450.583 2.777 10 0 JFAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c[nH]c3ccccc13)CC2 ZINC000014744367 521640083 /nfs/dbraw/zinc/64/00/83/521640083.db2.gz BHNGUZBFJLEQLW-HXUWFJFHSA-N 1 0 464.614 2.783 10 0 JFAERO COCCNC(=O)CC[C@H]1C[N@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014882236 523891513 /nfs/dbraw/zinc/89/15/13/523891513.db2.gz SAEZPKIBEGCQOE-UKILVPOCSA-N 1 0 483.632 2.776 10 0 JFAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831316 555533182 /nfs/dbraw/zinc/53/31/82/555533182.db2.gz FJEIWRGXSZUKTA-HXUWFJFHSA-N 1 0 476.556 2.765 10 0 JFAERO O=C1CN(CCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)[C@@H]2CSCN12 ZINC000020028405 555603745 /nfs/dbraw/zinc/60/37/45/555603745.db2.gz YMBTXTUDWLPOBV-QHCPKHFHSA-N 1 0 464.635 2.527 10 0 JFAERO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000009407494 562956015 /nfs/dbraw/zinc/95/60/15/562956015.db2.gz JFLLTMCZVVFDJI-HDICACEKSA-N 1 0 453.587 2.831 10 0 JFAERO C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1 ZINC000013643145 562980382 /nfs/dbraw/zinc/98/03/82/562980382.db2.gz BMCKWRUTJXVUFF-UHFFFAOYSA-N 1 0 450.568 2.560 10 0 JFAERO OCC[NH+]1CCN(CC[C@H](O)[C@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291655 569705661 /nfs/dbraw/zinc/70/56/61/569705661.db2.gz NIVQXGUDAHYXFB-VXKWHMMOSA-N 1 0 468.541 2.767 10 0 in-vitro JFAERO CC[NH+](CC)CCNC(=O)CN1c2ccccc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000048533898 569846263 /nfs/dbraw/zinc/84/62/63/569846263.db2.gz SMFARYFHFISULB-PKTZIBPZSA-N 1 0 457.596 2.694 10 0 JFAERO CC[N@@H+]1CCC[C@H]1CNC(=O)CN1C(=O)CN(C(=O)Nc2ccc(F)cc2)c2ccccc21 ZINC000021943377 195339778 /nfs/dbraw/zinc/33/97/78/195339778.db2.gz ZTTDXBFLKHSXHN-IBGZPJMESA-N 1 0 453.518 2.811 10 0 JFAERO CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1=O ZINC000014990779 519902191 /nfs/dbraw/zinc/90/21/91/519902191.db2.gz MCLSBGQBUFBSJJ-JOCHJYFZSA-N 1 0 458.562 2.651 10 0 JFAERO CCn1cc(C[NH+]2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CCOC)C3=O)CC2)c(C)n1 ZINC000014879637 523370071 /nfs/dbraw/zinc/37/00/71/523370071.db2.gz OHKJCTXLAAUPFB-VWLOTQADSA-N 1 0 471.577 2.742 10 0 JFAERO CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1 ZINC000014951647 523826524 /nfs/dbraw/zinc/82/65/24/523826524.db2.gz XKFTZKGMDDZMJI-QHCPKHFHSA-N 1 0 474.565 2.644 10 0 investigational JFAERO C[C@@H]1CCCC[N@@H+]1CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459321 554222994 /nfs/dbraw/zinc/22/29/94/554222994.db2.gz GQCSBIAKADJBHO-CQSZACIVSA-N 1 0 470.433 2.901 10 0 JFAERO CCOC(=O)C1CC[NH+](C2CCN(c3ccc(C(=O)N4CCN(CC)CC4)cc3)CC2)CC1 ZINC000015002572 555847522 /nfs/dbraw/zinc/84/75/22/555847522.db2.gz WWRUXQLYOVIUNT-UHFFFAOYSA-N 1 0 456.631 2.708 10 0 JFAERO COC(=O)c1cc2c(cccc2N2CC[NH+](CCCCN3C(=O)c4ccccc4S3(=O)=O)CC2)[nH]1 ZINC000002013737 560185581 /nfs/dbraw/zinc/18/55/81/560185581.db2.gz LPPRLWFUMJHAKF-UHFFFAOYSA-N 1 0 496.589 2.701 10 0 in-vitro JFAERO COc1ccccc1[C@H]1CN(CC(=O)N2CCC([NH+]3CCOCC3)CC2)Cc2ccccc2O1 ZINC000012027595 562958648 /nfs/dbraw/zinc/95/86/48/562958648.db2.gz HLKDACIMYSFTMC-AREMUKBSSA-N 1 0 465.594 2.954 10 0 JFAERO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000020209279 563015898 /nfs/dbraw/zinc/01/58/98/563015898.db2.gz WIKGRKSLPFFUHE-UHFFFAOYSA-N 1 0 479.581 2.804 10 0 JFAERO OCC[NH+]1CCN(CC[C@@H](O)[C@@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291647 569705608 /nfs/dbraw/zinc/70/56/08/569705608.db2.gz NIVQXGUDAHYXFB-FGZHOGPDSA-N 1 0 468.541 2.767 10 0 in-vitro JFAERO CC[NH+]1CCN(c2ccc(N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)nn2)CC1 ZINC000033256223 521698077 /nfs/dbraw/zinc/69/80/77/521698077.db2.gz TZRJETVAQXOWIM-UHFFFAOYSA-N 1 0 498.075 2.837 10 0 JFAERO COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)N3CC[NH+](C4CCCCC4)CC3)C2)c1C ZINC000035482215 521749523 /nfs/dbraw/zinc/74/95/23/521749523.db2.gz QQKCCNORJFJJFH-IBGZPJMESA-N 1 0 458.603 2.747 10 0 JFAERO CCn1cc(C[NH+]2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CCOC)C3=O)CC2)c(C)n1 ZINC000014879636 523368655 /nfs/dbraw/zinc/36/86/55/523368655.db2.gz OHKJCTXLAAUPFB-RUZDIDTESA-N 1 0 471.577 2.742 10 0 JFAERO COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)C3CC[NH2+]CC3)C[C@@H]1C(=O)N2 ZINC000004235971 524190380 /nfs/dbraw/zinc/19/03/80/524190380.db2.gz KOEGSJXEJDCGDO-OAQYLSRUSA-N 1 0 482.968 2.620 10 0 biogenic JFAERO COc1cccc(CC[NH+]2CCC(CNS(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1 ZINC000033077211 525892496 /nfs/dbraw/zinc/89/24/96/525892496.db2.gz LNZKVDSCQXJLTJ-UHFFFAOYSA-N 1 0 455.580 2.770 10 0 JFAERO c1ccc(C[NH+]2CCN(c3ccc4nnc(CCc5nc(-c6ccncc6)no5)n4n3)CC2)cc1 ZINC000033279905 526470626 /nfs/dbraw/zinc/47/06/26/526470626.db2.gz NXWXWEQKYBGLDK-UHFFFAOYSA-N 1 0 467.537 2.677 10 0 JFAERO O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCC[NH+]3CCCCCC3)c21 ZINC000002459317 554222914 /nfs/dbraw/zinc/22/29/14/554222914.db2.gz FZGNDDIODZZQOF-UHFFFAOYSA-N 1 0 470.433 2.903 10 0 JFAERO Cc1ccc(N2CCN(C(=O)C[C@]3(c4ccccc4C)CC(=O)N(CC[NH+](C)C)C3=O)CC2)cc1 ZINC000012155965 555928351 /nfs/dbraw/zinc/92/83/51/555928351.db2.gz WFEUZIYJCYQYER-MUUNZHRXSA-N 1 0 476.621 2.601 10 0 JFAERO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]Cc4ccncc4)CC3)cc2)CC1 ZINC000012191265 555938539 /nfs/dbraw/zinc/93/85/39/555938539.db2.gz FBMJMXKYXQNXRC-UHFFFAOYSA-N 1 0 451.571 2.755 10 0 JFAERO COc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccc(Br)cc2)cc1 ZINC000035422106 569692460 /nfs/dbraw/zinc/69/24/60/569692460.db2.gz ZGUJUKRTANIUKM-UHFFFAOYSA-N 1 0 460.372 2.922 10 0 JFAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000035911155 569726404 /nfs/dbraw/zinc/72/64/04/569726404.db2.gz TWONEHAOCCFTKH-JBRSBNLGSA-N 1 0 453.558 2.993 10 0 JFAERO COc1ccc(C(=O)/N=c2\sc(C)cn2Cc2ccc(C(=O)NCC[NH+](C)C)o2)cc1OC ZINC000037436104 569790014 /nfs/dbraw/zinc/79/00/14/569790014.db2.gz SFQQIFCWDBHKHZ-BZZOAKBMSA-N 1 0 472.567 2.549 10 0 JFAERO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000009407496 562956004 /nfs/dbraw/zinc/95/60/04/562956004.db2.gz JFLLTMCZVVFDJI-QZTJIDSGSA-N 1 0 453.587 2.831 10 0 JFAERO OCC[NH+]1CCN(CC[C@@H](O)[C@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291649 569705637 /nfs/dbraw/zinc/70/56/37/569705637.db2.gz NIVQXGUDAHYXFB-YADHBBJMSA-N 1 0 468.541 2.767 10 0 in-vitro JFAERO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 ZINC000114061329 569862771 /nfs/dbraw/zinc/86/27/71/569862771.db2.gz WZRFLSDVFPIXOV-SCWSEQNSSA-N 1 0 498.653 2.808 10 0 JFAERO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1 ZINC000248253680 581095709 /nfs/dbraw/zinc/09/57/09/581095709.db2.gz NJUHOYLCAHNNLJ-LDLZHSJESA-N 1 0 468.642 2.844 10 0 JFAERO CCNC(=O)c1cn(CC(C)C)cc(C(=O)NCC[NH+]2CCC(c3ccccc3)CC2)c1=O ZINC000014995257 519901212 /nfs/dbraw/zinc/90/12/12/519901212.db2.gz OCKUVSURQWFWFE-UHFFFAOYSA-N 1 0 452.599 2.863 10 0 JFAERO CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)c1=O ZINC000014990781 519902009 /nfs/dbraw/zinc/90/20/09/519902009.db2.gz MCLSBGQBUFBSJJ-QFIPXVFZSA-N 1 0 458.562 2.651 10 0 JFAERO COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C4CCCCC4)CC3)C2)c1C ZINC000035482216 521749286 /nfs/dbraw/zinc/74/92/86/521749286.db2.gz QQKCCNORJFJJFH-LJQANCHMSA-N 1 0 458.603 2.747 10 0 JFAERO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@@H+](C3CCCCCC3)C2)nn1 ZINC000014995731 522330855 /nfs/dbraw/zinc/33/08/55/522330855.db2.gz JJJGBWUQPNKKRZ-UGKGYDQZSA-N 1 0 455.559 2.728 10 0 JFAERO CCn1c(=O)c(N2CCC[C@H](C(=O)NCCC[N@@H+]3CCc4ccccc4C3)C2)nc2cccnc21 ZINC000033259461 523101167 /nfs/dbraw/zinc/10/11/67/523101167.db2.gz DXTGBMLBTJTRLH-QFIPXVFZSA-N 1 0 474.609 2.592 10 0 JFAERO COc1ccccc1[C@@H]1CN(CC(=O)N2CCC([NH+]3CCOCC3)CC2)Cc2ccccc2O1 ZINC000012027589 562958676 /nfs/dbraw/zinc/95/86/76/562958676.db2.gz HLKDACIMYSFTMC-SANMLTNESA-N 1 0 465.594 2.954 10 0 JFAERO CCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2)cnc1N1CC[NH2+]CC1 ZINC000035513913 520683530 /nfs/dbraw/zinc/68/35/30/520683530.db2.gz HWCCJSJWRQGSEB-UHFFFAOYSA-N 1 0 496.431 2.584 10 0 JFAERO CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c[nH]c3ccccc13)CC2 ZINC000014744368 521657152 /nfs/dbraw/zinc/65/71/52/521657152.db2.gz BHNGUZBFJLEQLW-FQEVSTJZSA-N 1 0 464.614 2.783 10 0 JFAERO C[NH+](C)CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1cccc(F)c1 ZINC000036062794 521747988 /nfs/dbraw/zinc/74/79/88/521747988.db2.gz NPNYKCFOYNDXNH-UHFFFAOYSA-N 1 0 490.583 2.635 10 0 JFAERO O=C1CN(CCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)[C@H]2CSCN12 ZINC000020028406 555603849 /nfs/dbraw/zinc/60/38/49/555603849.db2.gz YMBTXTUDWLPOBV-HSZRJFAPSA-N 1 0 464.635 2.527 10 0 JFAERO CN1CCN(C(=O)[C@@H]2CCC[C@@H]([NH2+]Cc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)CC1 ZINC000096113394 560060459 /nfs/dbraw/zinc/06/04/59/560060459.db2.gz GAMQMGMHSQQSKF-UYAOXDASSA-N 1 0 454.537 2.586 10 0 biogenic JFAERO O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1)C1CC[NH2+]CC1 ZINC000003840479 291489886 /nfs/dbraw/zinc/48/98/86/291489886.db2.gz ULCOYCZJNROYAX-JTSKRJEESA-N 1 0 450.514 2.534 10 0 biogenic JFAERO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC[N@@H+]3CCCC[C@H]3C)c21 ZINC000004101114 194377541 /nfs/dbraw/zinc/37/75/41/194377541.db2.gz UPQXHAGBQXEOJY-CQSZACIVSA-N 1 0 458.422 2.901 10 0 JFAERO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[NH+](C)C)cc1 ZINC000012634548 195066235 /nfs/dbraw/zinc/06/62/35/195066235.db2.gz QBHGQYDGJFIPDF-QFIPXVFZSA-N 1 0 463.575 2.654 10 0 JFAERO O=C(CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020910927 195246029 /nfs/dbraw/zinc/24/60/29/195246029.db2.gz FIYMLKPZMMWCPE-WNCULLNHSA-N 1 0 495.643 2.872 10 0 JFAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCC[NH+]1CCCC1 ZINC000009831535 555533977 /nfs/dbraw/zinc/53/39/77/555533977.db2.gz YVXYVXAWTNUDLZ-UHFFFAOYSA-N 1 0 478.984 2.891 10 0 JFAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000245280797 570062147 /nfs/dbraw/zinc/06/21/47/570062147.db2.gz TWONEHAOCCFTKH-VDKIKQQVSA-N 1 0 453.558 2.993 10 0 JFAERO O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCCCC3)c21 ZINC000002459315 194161570 /nfs/dbraw/zinc/16/15/70/194161570.db2.gz UIYPUKDAEYVPRT-UHFFFAOYSA-N 1 0 470.433 2.903 10 0 JFAERO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1noc2ncnc(N3CCOCC3)c21 ZINC000009687958 194892796 /nfs/dbraw/zinc/89/27/96/194892796.db2.gz BPUDHLRVLGYWDO-UHFFFAOYSA-N 1 0 464.570 2.529 10 0 JFAERO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccccc3Cl)cnc2N2CC[NH2+]CC2)CC1 ZINC000035514066 520569415 /nfs/dbraw/zinc/56/94/15/520569415.db2.gz APBPOXOARWRKKL-UHFFFAOYSA-N 1 0 499.999 2.812 10 0 JFAERO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc(N4CCOCC4)cc2)CCO3)CC1 ZINC000014882287 522916654 /nfs/dbraw/zinc/91/66/54/522916654.db2.gz QKMMVAIRKYPRMT-UHFFFAOYSA-N 1 0 493.604 2.943 10 0 JFAERO CC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2cc(C)c(C)cc2C)cnc1N1CC[NH2+]CC1 ZINC000035514022 523996899 /nfs/dbraw/zinc/99/68/99/523996899.db2.gz IYBSHIZXKMEJQL-SFHVURJKSA-N 1 0 459.616 2.746 10 0 JFAERO CC[N@@H+]1CCC[C@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000009831356 555533386 /nfs/dbraw/zinc/53/33/86/555533386.db2.gz JBVXKOWHTRFPNO-NRFANRHFSA-N 1 0 472.593 2.820 10 0 JFAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000009831355 555533443 /nfs/dbraw/zinc/53/34/43/555533443.db2.gz JBVXKOWHTRFPNO-OAQYLSRUSA-N 1 0 472.593 2.820 10 0 JFAERO Cc1cc(C)c2c(-n3cccc3)nn(Cc3ccc(C(=O)NCCN4CC[NH+](C)CC4)cc3)c2n1 ZINC000022937448 555990534 /nfs/dbraw/zinc/99/05/34/555990534.db2.gz IHMSVWHNLXJLMP-UHFFFAOYSA-N 1 0 471.609 2.864 10 0 JFAERO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000009407495 562955982 /nfs/dbraw/zinc/95/59/82/562955982.db2.gz JFLLTMCZVVFDJI-ROUUACIJSA-N 1 0 453.587 2.831 10 0 JFAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000245280793 570062065 /nfs/dbraw/zinc/06/20/65/570062065.db2.gz TWONEHAOCCFTKH-GIFXNVAJSA-N 1 0 453.558 2.993 10 0 JFAERO CCOc1cc(C[NH2+]CCCSc2nnnn2C)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729660 555602502 /nfs/dbraw/zinc/60/25/02/555602502.db2.gz QRBDISBUFFBZHH-UHFFFAOYSA-N 1 0 467.559 2.649 10 0 JFAERO O=C(NCCC[NH+]1CCCCCC1)C1CCN(c2nn3c(nc4c(c3=O)CCCC4)s2)CC1 ZINC000015828226 556015459 /nfs/dbraw/zinc/01/54/59/556015459.db2.gz XASODPSAUALRRV-UHFFFAOYSA-N 1 0 472.659 2.629 10 0 JFAERO COC(=O)c1c(OC[C@@H]2CCC[N@H+](C)C2)cc(=O)n2c1CCN(C/C=C/c1ccco1)CC2 ZINC000012245199 521780784 /nfs/dbraw/zinc/78/07/84/521780784.db2.gz AFOLCZRHJLHLPV-ZLHKHBAESA-N 1 0 455.555 2.520 10 0 JFAERO O=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000064955563 526381509 /nfs/dbraw/zinc/38/15/09/526381509.db2.gz JVJJXSIBJPFRPT-UHFFFAOYSA-N 1 0 492.649 2.685 10 0 JFAERO O=C(Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1)N1CC[NH+]([C@H]2CCc3ccccc3C2)CC1 ZINC000014987532 527367807 /nfs/dbraw/zinc/36/78/07/527367807.db2.gz WKVHMMDIWZPYQY-QHCPKHFHSA-N 1 0 487.560 2.566 10 0 JFAERO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729624 555602512 /nfs/dbraw/zinc/60/25/12/555602512.db2.gz IPUPPNSFMDMUPH-UHFFFAOYSA-N 1 0 494.577 2.833 10 0 JFAERO Cn1ccnc1[C@H]1CCCC[N@@H+]1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000012098620 555905422 /nfs/dbraw/zinc/90/54/22/555905422.db2.gz OYIWPULWTPNQOI-RUZDIDTESA-N 1 0 480.657 2.678 10 0 JFAERO OCC[NH+]1CCN(CC[C@H](O)[C@@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291652 569705597 /nfs/dbraw/zinc/70/55/97/569705597.db2.gz NIVQXGUDAHYXFB-FCHUYYIVSA-N 1 0 468.541 2.767 10 0 in-vitro JFAERO COc1ccc(Cn2c(=O)c3ccccc3n(CC[NH2+]CCOc3ccccc3OC)c2=O)cc1 ZINC000048533627 569846236 /nfs/dbraw/zinc/84/62/36/569846236.db2.gz AJWHCTPEJIHBGK-UHFFFAOYSA-N 1 0 475.545 2.897 10 0 JFAERO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1ccncc1)CC2 ZINC000014752184 523288831 /nfs/dbraw/zinc/28/88/31/523288831.db2.gz HMMKADZCWCDZQM-UHFFFAOYSA-N 1 0 452.555 2.926 10 0 JFAERO C[C@H]1CCCC[N@@H+]1CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459320 554222978 /nfs/dbraw/zinc/22/29/78/554222978.db2.gz GQCSBIAKADJBHO-AWEZNQCLSA-N 1 0 470.433 2.901 10 0 JFAERO CC[NH+](CC)CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831297 555533212 /nfs/dbraw/zinc/53/32/12/555533212.db2.gz GHZNWZYGLQOQLA-UHFFFAOYSA-N 1 0 464.545 2.622 10 0 JFAERO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC[N@@H+]3CCCC[C@@H]3C)c21 ZINC000004101113 194377497 /nfs/dbraw/zinc/37/74/97/194377497.db2.gz UPQXHAGBQXEOJY-AWEZNQCLSA-N 1 0 458.422 2.901 10 0 JFAERO CC[NH+](CC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc21 ZINC000009776195 194953776 /nfs/dbraw/zinc/95/37/76/194953776.db2.gz PKXJMQNBCDTPRJ-UHFFFAOYSA-N 1 0 499.999 2.626 10 0 JFAERO Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(Cl)c2)cc1C ZINC000021534370 195310564 /nfs/dbraw/zinc/31/05/64/195310564.db2.gz KGWRLFCUXCMWHE-UHFFFAOYSA-N 1 0 450.004 2.970 10 0 JFAERO CC[NH+]1CCN(c2ccc(N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)nn2)CC1 ZINC000033256220 521698113 /nfs/dbraw/zinc/69/81/13/521698113.db2.gz NYUHLLRISNYOCR-UHFFFAOYSA-N 1 0 498.075 2.837 10 0 JFAERO CC[NH+](CC)CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002496501 554228322 /nfs/dbraw/zinc/22/83/22/554228322.db2.gz GSQINBQBYRKJSQ-UHFFFAOYSA-N 1 0 458.422 2.758 10 0 JFAERO Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC(C(=O)NCC[NH+](C)C)CC1)nnc2C ZINC000020564383 555817603 /nfs/dbraw/zinc/81/76/03/555817603.db2.gz RQTGVQAGHLMSHU-UHFFFAOYSA-N 1 0 455.994 2.980 10 0 JFAERO Cc1ccc(N2CCN(C(=O)C[C@@]3(c4ccccc4C)CC(=O)N(CC[NH+](C)C)C3=O)CC2)cc1 ZINC000012155958 555928408 /nfs/dbraw/zinc/92/84/08/555928408.db2.gz WFEUZIYJCYQYER-NDEPHWFRSA-N 1 0 476.621 2.601 10 0 JFAERO Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H]([NH3+])[C@@H](F)CC1 ZINC000145038766 569867786 /nfs/dbraw/zinc/86/77/86/569867786.db2.gz NHXVGMQFCYBLTL-GWCFXTLKSA-N 1 0 465.505 2.922 10 0 JFAERO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000169678691 569869216 /nfs/dbraw/zinc/86/92/16/569869216.db2.gz TWONEHAOCCFTKH-SONWIMMPSA-N 1 0 453.558 2.993 10 0 JFAERO