smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(CCCNC(=O)CCCN2c3ccccc3Sc3ncccc3C2=O)CC1 ZINC000020993552 195263049 /nfs/dbraw/zinc/26/30/49/195263049.db2.gz FFVGLEOPCXTYSH-UHFFFAOYSA-N 0 3 453.612 2.727 10 0 JFAEHN Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)NC[C@@H]3CCCO3)c2)c(C)c1 ZINC000033121289 524325698 /nfs/dbraw/zinc/32/56/98/524325698.db2.gz PPKWYPBVFDQKGI-NRFANRHFSA-N 0 3 486.638 2.731 10 0 JFAEHN CCN1CCN(CCNC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1 ZINC000020735643 555847319 /nfs/dbraw/zinc/84/73/19/555847319.db2.gz RZZQGRUSGUEECL-UHFFFAOYSA-N 0 3 474.410 2.928 10 0 JFAEHN CCCCN(C)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759073 194395384 /nfs/dbraw/zinc/39/53/84/194395384.db2.gz YRZBIJNCRRGKIN-UHFFFAOYSA-N 0 3 458.422 2.758 10 0 JFAEHN CCN1CCC[C@@H]1CNC(=O)CN1C(=O)CN(C(=O)Nc2ccc(F)cc2)c2ccccc21 ZINC000021943374 195339809 /nfs/dbraw/zinc/33/98/09/195339809.db2.gz ZTTDXBFLKHSXHN-LJQANCHMSA-N 0 3 453.518 2.811 10 0 JFAEHN CCn1c(=O)c(N2CCC[C@@H](C(=O)NCCCN3CCc4ccccc4C3)C2)nc2cccnc21 ZINC000033259460 523101885 /nfs/dbraw/zinc/10/18/85/523101885.db2.gz DXTGBMLBTJTRLH-JOCHJYFZSA-N 0 3 474.609 2.592 10 0 JFAEHN Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)NC[C@H]3CCCO3)c2)c(C)c1 ZINC000033121291 524324860 /nfs/dbraw/zinc/32/48/60/524324860.db2.gz PPKWYPBVFDQKGI-OAQYLSRUSA-N 0 3 486.638 2.731 10 0 JFAEHN CN(C)CCNC(=O)c1ccc(CSc2nc(N3CCN(C)CC3)cc(C(F)(F)F)n2)cc1 ZINC000036045208 521784089 /nfs/dbraw/zinc/78/40/89/521784089.db2.gz PBUCRMXGCJHYNG-UHFFFAOYSA-N 0 3 482.576 2.831 10 0 JFAEHN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCCC3)c21 ZINC000002459237 554222531 /nfs/dbraw/zinc/22/25/31/554222531.db2.gz OMZSEBLODLWGAE-UHFFFAOYSA-N 0 3 458.422 2.903 10 0 JFAEHN CCN1CCC[C@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831317 555533080 /nfs/dbraw/zinc/53/30/80/555533080.db2.gz FJEIWRGXSZUKTA-FQEVSTJZSA-N 0 3 476.556 2.765 10 0 JFAEHN Cc1ccc(Cn2c3nnc(CCC(=O)NCCN4CCCC4)n3c3ccccc3c2=O)cc1 ZINC000009831416 555533789 /nfs/dbraw/zinc/53/37/89/555533789.db2.gz CTNXTVKBCYFRJY-UHFFFAOYSA-N 0 3 458.566 2.546 10 0 JFAEHN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCCN1CCCC1 ZINC000009831489 555534064 /nfs/dbraw/zinc/53/40/64/555534064.db2.gz XRNFLOACTKMGSR-UHFFFAOYSA-N 0 3 478.984 2.891 10 0 JFAEHN COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C)cc1 ZINC000012634547 195066136 /nfs/dbraw/zinc/06/61/36/195066136.db2.gz QBHGQYDGJFIPDF-JOCHJYFZSA-N 0 3 463.575 2.654 10 0 JFAEHN CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c[nH]c3ccccc13)CC2 ZINC000014744367 521640109 /nfs/dbraw/zinc/64/01/09/521640109.db2.gz BHNGUZBFJLEQLW-HXUWFJFHSA-N 0 3 464.614 2.783 10 0 JFAEHN COCCNC(=O)CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014882236 523891525 /nfs/dbraw/zinc/89/15/25/523891525.db2.gz SAEZPKIBEGCQOE-UKILVPOCSA-N 0 3 483.632 2.776 10 0 JFAEHN CCN1CCC[C@@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831316 555533187 /nfs/dbraw/zinc/53/31/87/555533187.db2.gz FJEIWRGXSZUKTA-HXUWFJFHSA-N 0 3 476.556 2.765 10 0 JFAEHN O=C1CN(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)[C@@H]2CSCN12 ZINC000020028405 555603752 /nfs/dbraw/zinc/60/37/52/555603752.db2.gz YMBTXTUDWLPOBV-QHCPKHFHSA-N 0 3 464.635 2.527 10 0 JFAEHN CCN1CCC[C@H]1CNC(=O)CN1C(=O)CN(C(=O)Nc2ccc(F)cc2)c2ccccc21 ZINC000021943377 195339783 /nfs/dbraw/zinc/33/97/83/195339783.db2.gz ZTTDXBFLKHSXHN-IBGZPJMESA-N 0 3 453.518 2.811 10 0 JFAEHN CCOC(=O)C1CCN(C2CCN(c3ccc(C(=O)N4CCN(CC)CC4)cc3)CC2)CC1 ZINC000015002572 555847528 /nfs/dbraw/zinc/84/75/28/555847528.db2.gz WWRUXQLYOVIUNT-UHFFFAOYSA-N 0 3 456.631 2.708 10 0 JFAEHN COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)N3CCN(C4CCCCC4)CC3)C2)c1C ZINC000035482215 521749526 /nfs/dbraw/zinc/74/95/26/521749526.db2.gz QQKCCNORJFJJFH-IBGZPJMESA-N 0 3 458.603 2.747 10 0 JFAEHN COc1cccc(CCN2CCC(CNS(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1 ZINC000033077211 525892512 /nfs/dbraw/zinc/89/25/12/525892512.db2.gz LNZKVDSCQXJLTJ-UHFFFAOYSA-N 0 3 455.580 2.770 10 0 JFAEHN Cc1ccc(N2CCN(C(=O)C[C@]3(c4ccccc4C)CC(=O)N(CCN(C)C)C3=O)CC2)cc1 ZINC000012155965 555928354 /nfs/dbraw/zinc/92/83/54/555928354.db2.gz WFEUZIYJCYQYER-MUUNZHRXSA-N 0 3 476.621 2.601 10 0 JFAEHN COc1ccc(C(=O)/N=c2\sc(C)cn2Cc2ccc(C(=O)NCCN(C)C)o2)cc1OC ZINC000037436104 569790016 /nfs/dbraw/zinc/79/00/16/569790016.db2.gz SFQQIFCWDBHKHZ-BZZOAKBMSA-N 0 3 472.567 2.549 10 0 JFAEHN COC(=O)C(Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1ccc(Br)cc1 ZINC000048552341 569846661 /nfs/dbraw/zinc/84/66/61/569846661.db2.gz IYPMXPRRRQWMRQ-HNNXBMFYSA-N 0 3 486.322 2.842 10 0 JFAEHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 ZINC000114061329 569862772 /nfs/dbraw/zinc/86/27/72/569862772.db2.gz WZRFLSDVFPIXOV-SCWSEQNSSA-N 0 3 498.653 2.808 10 0 JFAEHN CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1 ZINC000248253680 581095710 /nfs/dbraw/zinc/09/57/10/581095710.db2.gz NJUHOYLCAHNNLJ-LDLZHSJESA-N 0 3 468.642 2.844 10 0 JFAEHN COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)N3CCN(C4CCCCC4)CC3)C2)c1C ZINC000035482216 521749293 /nfs/dbraw/zinc/74/92/93/521749293.db2.gz QQKCCNORJFJJFH-LJQANCHMSA-N 0 3 458.603 2.747 10 0 JFAEHN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(C3CCCCCC3)C2)nn1 ZINC000014995731 522330878 /nfs/dbraw/zinc/33/08/78/522330878.db2.gz JJJGBWUQPNKKRZ-UGKGYDQZSA-N 0 3 455.559 2.728 10 0 JFAEHN CCn1c(=O)c(N2CCC[C@H](C(=O)NCCCN3CCc4ccccc4C3)C2)nc2cccnc21 ZINC000033259461 523101193 /nfs/dbraw/zinc/10/11/93/523101193.db2.gz DXTGBMLBTJTRLH-QFIPXVFZSA-N 0 3 474.609 2.592 10 0 JFAEHN CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c[nH]c3ccccc13)CC2 ZINC000014744368 521657171 /nfs/dbraw/zinc/65/71/71/521657171.db2.gz BHNGUZBFJLEQLW-FQEVSTJZSA-N 0 3 464.614 2.783 10 0 JFAEHN CN(C)CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1cccc(F)c1 ZINC000036062794 521747996 /nfs/dbraw/zinc/74/79/96/521747996.db2.gz NPNYKCFOYNDXNH-UHFFFAOYSA-N 0 3 490.583 2.635 10 0 JFAEHN O=C1CN(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)[C@H]2CSCN12 ZINC000020028406 555603853 /nfs/dbraw/zinc/60/38/53/555603853.db2.gz YMBTXTUDWLPOBV-HSZRJFAPSA-N 0 3 464.635 2.527 10 0 JFAEHN CN1CCN(C(=O)[C@@H]2CCC[C@@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)CC1 ZINC000096113394 560060463 /nfs/dbraw/zinc/06/04/63/560060463.db2.gz GAMQMGMHSQQSKF-UYAOXDASSA-N 0 3 454.537 2.586 10 0 biogenic JFAEHN COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C)cc1 ZINC000012634548 195066237 /nfs/dbraw/zinc/06/62/37/195066237.db2.gz QBHGQYDGJFIPDF-QFIPXVFZSA-N 0 3 463.575 2.654 10 0 JFAEHN O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020910927 195246035 /nfs/dbraw/zinc/24/60/35/195246035.db2.gz FIYMLKPZMMWCPE-WNCULLNHSA-N 0 3 495.643 2.872 10 0 JFAEHN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCCN1CCCC1 ZINC000009831535 555533993 /nfs/dbraw/zinc/53/39/93/555533993.db2.gz YVXYVXAWTNUDLZ-UHFFFAOYSA-N 0 3 478.984 2.891 10 0 JFAEHN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCCC3)c21 ZINC000002459315 194161573 /nfs/dbraw/zinc/16/15/73/194161573.db2.gz UIYPUKDAEYVPRT-UHFFFAOYSA-N 0 3 470.433 2.903 10 0 JFAEHN CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccccc3Cl)cnc2N2CCNCC2)CC1 ZINC000035514066 520569420 /nfs/dbraw/zinc/56/94/20/520569420.db2.gz APBPOXOARWRKKL-UHFFFAOYSA-N 0 3 499.999 2.812 10 0 JFAEHN CCN1CCC[C@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000009831356 555533394 /nfs/dbraw/zinc/53/33/94/555533394.db2.gz JBVXKOWHTRFPNO-NRFANRHFSA-N 0 3 472.593 2.820 10 0 JFAEHN CCN1CCC[C@@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000009831355 555533452 /nfs/dbraw/zinc/53/34/52/555533452.db2.gz JBVXKOWHTRFPNO-OAQYLSRUSA-N 0 3 472.593 2.820 10 0 JFAEHN O=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NCCCN1CCc2ccccc2C1 ZINC000064955563 526381522 /nfs/dbraw/zinc/38/15/22/526381522.db2.gz JVJJXSIBJPFRPT-UHFFFAOYSA-N 0 3 492.649 2.685 10 0 JFAEHN COc1ccc(Cn2c(=O)c3ccccc3n(CCNCCOc3ccccc3OC)c2=O)cc1 ZINC000048533627 569846237 /nfs/dbraw/zinc/84/62/37/569846237.db2.gz AJWHCTPEJIHBGK-UHFFFAOYSA-N 0 3 475.545 2.897 10 0 JFAEHN COC(=O)C(Cc1nc2cc(C)c(C)cc2[nH]c1=O)C(=O)C(=O)Nc1ccc(Br)cc1 ZINC000048552343 569846612 /nfs/dbraw/zinc/84/66/12/569846612.db2.gz IYPMXPRRRQWMRQ-OAHLLOKOSA-N 0 3 486.322 2.842 10 0 JFAEHN Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC(C(=O)NCCN(C)C)CC1)nnc2C ZINC000020564383 555817606 /nfs/dbraw/zinc/81/76/06/555817606.db2.gz RQTGVQAGHLMSHU-UHFFFAOYSA-N 0 3 455.994 2.980 10 0 JFAEHN Cc1ccc(N2CCN(C(=O)C[C@@]3(c4ccccc4C)CC(=O)N(CCN(C)C)C3=O)CC2)cc1 ZINC000012155958 555928410 /nfs/dbraw/zinc/92/84/10/555928410.db2.gz WFEUZIYJCYQYER-NDEPHWFRSA-N 0 3 476.621 2.601 10 0 JFAEHN Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@@H](F)CC1 ZINC000145038766 569867787 /nfs/dbraw/zinc/86/77/87/569867787.db2.gz NHXVGMQFCYBLTL-GWCFXTLKSA-N 0 3 465.505 2.922 10 0 JFAEHN