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(CN1CC(=O)Oc2ccccc21)N1CC[C@]2(C1)CCCN(Cc1ccc(F)cc1)C2 ZINC000011817905 556658436 /nfs/dbraw/zinc/65/84/36/556658436.db2.gz VELNTKWDADWKQR-RUZDIDTESA-N 0 3 437.515 3.066 10 0 IGAEHN CC(=O)Oc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000065739916 569296926 /nfs/dbraw/zinc/29/69/26/569296926.db2.gz XNHIWNXIIJPWLD-YADHBBJMSA-N 0 3 442.537 3.285 10 0 in-vitro IGAEHN Cc1nc(N2CCC(NCc3cccc(F)c3F)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012181947 526962615 /nfs/dbraw/zinc/96/26/15/526962615.db2.gz QWSDZMBFTVUGJV-UHFFFAOYSA-N 0 3 446.523 3.379 10 0 IGAEHN O[C@@H](COc1ccccc1CNCc1cnc2ccccn12)CN1CCc2ccccc2C1 ZINC000012433686 527662244 /nfs/dbraw/zinc/66/22/44/527662244.db2.gz HJNDCYHUPYIOBM-RUZDIDTESA-N 0 3 442.563 3.422 10 0 IGAEHN CCCN1CCN(Cn2nc3n(c2=S)c2ccccc2c(=O)n3-c2ccccc2)CC1 ZINC000022918518 519859303 /nfs/dbraw/zinc/85/93/03/519859303.db2.gz DNUKYMYJDZXCEK-UHFFFAOYSA-N 0 3 434.569 3.154 10 0 IGAEHN CC(=O)Nc1cnn(-c2ccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cc2)c1 ZINC000012245727 519751595 /nfs/dbraw/zinc/75/15/95/519751595.db2.gz DHVUWNPEGISQDE-UHFFFAOYSA-N 0 3 443.551 3.494 10 0 IGAEHN COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)c3noc4c3CCCC4)C2)cc1OC ZINC000012298666 523941177 /nfs/dbraw/zinc/94/11/77/523941177.db2.gz NMFBJBCVBPIQDM-GOSISDBHSA-N 0 3 427.545 3.350 10 0 IGAEHN CC(C)(CO)N1CCCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cn2)CC1 ZINC000034682337 555816426 /nfs/dbraw/zinc/81/64/26/555816426.db2.gz QASJUJCOPRCNIU-UHFFFAOYSA-N 0 3 432.952 3.036 10 0 IGAEHN COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@@H]1CCCN[C@H]1c1ccccc1 ZINC000027522258 563042837 /nfs/dbraw/zinc/04/28/37/563042837.db2.gz XILNRORTJVDYRH-MJGOQNOKSA-N 0 3 432.450 3.273 10 0 IGAEHN O=C(NCCN1CCCCC1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000040891824 563109892 /nfs/dbraw/zinc/10/98/92/563109892.db2.gz JJDDRYMIPIEXKX-QHCPKHFHSA-N 0 3 448.567 3.262 10 0 in-vitro IGAEHN COCCc1ncc(CN2CC[C@@]3(C2)CCCN(Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131608 569290481 /nfs/dbraw/zinc/29/04/81/569290481.db2.gz GMEBDCJFQZGNIF-VWLOTQADSA-N 0 3 440.588 3.171 10 0 IGAEHN CCN1CCN(CCNC(=O)c2ccc(Nc3cc(-c4cccc(F)c4)ncn3)cc2)CC1 ZINC000033261319 556897178 /nfs/dbraw/zinc/89/71/78/556897178.db2.gz WJUYMTIGJPKWRV-UHFFFAOYSA-N 0 3 448.546 3.394 10 0 IGAEHN COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 ZINC000022445948 563025643 /nfs/dbraw/zinc/02/56/43/563025643.db2.gz XILNRORTJVDYRH-HKUYNNGSSA-N 0 3 432.450 3.273 10 0 in-man IGAEHN CCn1ccnc1CNCc1ccc(OC)c(OC[C@H](O)CN(C)Cc2ccccc2)c1 ZINC000012317146 523539181 /nfs/dbraw/zinc/53/91/81/523539181.db2.gz PXOVATNOZNVSLS-JOCHJYFZSA-N 0 3 438.572 3.073 10 0 IGAEHN COc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3noc4c3CCCC4)C2)cc1OC ZINC000012298667 523940468 /nfs/dbraw/zinc/94/04/68/523940468.db2.gz NMFBJBCVBPIQDM-SFHVURJKSA-N 0 3 427.545 3.350 10 0 IGAEHN Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCN(C)CC3)sc21 ZINC000020239165 563024245 /nfs/dbraw/zinc/02/42/45/563024245.db2.gz BDBKSQZFDAPJNK-UHFFFAOYSA-N 0 3 431.993 3.323 10 0 IGAEHN CCN1CCN(c2ccc(N)cc2NC(=O)c2cc(Br)ccc2OC)CC1 ZINC000226259566 569177821 /nfs/dbraw/zinc/17/78/21/569177821.db2.gz HLCDKFNACUWZTC-UHFFFAOYSA-N 0 3 433.350 3.434 10 0 IGAEHN CN(CCNC(=O)C1CCN(c2nc3ncccc3n3cccc23)CC1)Cc1ccccc1 ZINC000021886180 522844496 /nfs/dbraw/zinc/84/44/96/522844496.db2.gz UKKXTEGGGCOQTG-UHFFFAOYSA-N 0 3 442.567 3.347 10 0 IGAEHN C[C@@H]1CCCCN1CCNC(=O)CN1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889432 556505804 /nfs/dbraw/zinc/50/58/04/556505804.db2.gz RZHLAEMEXXGRMU-LJQANCHMSA-N 0 3 425.552 3.091 10 0 IGAEHN CCN1CCN(c2ccc(N)cc2NC(=O)c2ccc(OC)c(Br)c2)CC1 ZINC000226259707 569177863 /nfs/dbraw/zinc/17/78/63/569177863.db2.gz BCKOTYGWKDAOQC-UHFFFAOYSA-N 0 3 433.350 3.434 10 0 IGAEHN CC1CCC2(CC1)OC[C@@H](C(=O)N(C)C1CCN(C)CC1)N2C(=O)c1ccccc1F ZINC000034920990 569586804 /nfs/dbraw/zinc/58/68/04/569586804.db2.gz ALRYTPIHGVNWNO-LBVATQBMSA-N 0 3 431.552 3.126 10 0 IGAEHN C[C@@H](C(=O)N1CCN(C2CCCCC2)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944782 557027763 /nfs/dbraw/zinc/02/77/63/557027763.db2.gz NZKPCOQBDSEZDG-HNNXBMFYSA-N 0 3 436.478 3.453 10 0 IGAEHN COc1ccc(Cc2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)cc1OC ZINC000020451862 524171686 /nfs/dbraw/zinc/17/16/86/524171686.db2.gz JGVXBFNXAJXMMI-UHFFFAOYSA-N 0 3 448.567 3.353 10 0 IGAEHN c1c(-c2ccc3c(c2)OCCCO3)nc2n1C[C@H](CNCc1ccc3c(c1)OCO3)OC2 ZINC000096269414 560054304 /nfs/dbraw/zinc/05/43/04/560054304.db2.gz UZEXKZUOLQSNMU-SFHVURJKSA-N 0 3 435.480 3.129 10 0 IGAEHN CCOc1ccccc1CN1CCC(CNC(=O)c2ccc3c(c2)NC(=O)CN3C)CC1 ZINC000020685993 521481532 /nfs/dbraw/zinc/48/15/32/521481532.db2.gz GQDGZRSJBXCSMF-UHFFFAOYSA-N 0 3 436.556 3.116 10 0 IGAEHN COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C[C@H](C)c1ccccc1)CC2 ZINC000012036593 522017155 /nfs/dbraw/zinc/01/71/55/522017155.db2.gz YDGGPRFPKYRGRC-IBGZPJMESA-N 0 3 425.573 3.295 10 0 IGAEHN COC(=O)c1ccccc1C(=O)N1CCC[C@H](N(C)CCc2ccc(OC)c(OC)c2)C1 ZINC000012715842 522255697 /nfs/dbraw/zinc/25/56/97/522255697.db2.gz IXFUYBKOMLQAFK-IBGZPJMESA-N 0 3 440.540 3.270 10 0 IGAEHN CCn1ccnc1CNCc1ccc(OC)c(OC[C@@H](O)CN(C)Cc2ccccc2)c1 ZINC000012317145 523538759 /nfs/dbraw/zinc/53/87/59/523538759.db2.gz PXOVATNOZNVSLS-QFIPXVFZSA-N 0 3 438.572 3.073 10 0 IGAEHN O=S(=O)([N-]c1ccc(N2CCC([NH2+]CCc3cnccn3)CC2)cc1)c1ccccc1 ZINC000011785270 132339749 /nfs/dbraw/zinc/33/97/49/132339749.db2.gz GIHINJJPYBTXDG-UHFFFAOYSA-N 0 3 437.569 3.079 10 0 IGAEHN N[C@@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(Br)cc2F)C1 ZINC000057344252 527348183 /nfs/dbraw/zinc/34/81/83/527348183.db2.gz XBRLODRIBMZTJT-CYBMUJFWSA-N 0 3 437.338 3.335 10 0 IGAEHN COCCc1ncc(CN2CC[C@]3(C2)CCCN(Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131611 569290450 /nfs/dbraw/zinc/29/04/50/569290450.db2.gz GMEBDCJFQZGNIF-RUZDIDTESA-N 0 3 440.588 3.171 10 0 IGAEHN CCn1ccnc1CN(C)Cc1ccccc1OC[C@@H](O)CN1CCc2ccccc2C1 ZINC000020541265 523526543 /nfs/dbraw/zinc/52/65/43/523526543.db2.gz RRPLAMOVJPDLAZ-DEOSSOPVSA-N 0 3 434.584 3.333 10 0 IGAEHN N[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(Br)cc2F)C1 ZINC000057344247 527401528 /nfs/dbraw/zinc/40/15/28/527401528.db2.gz XBRLODRIBMZTJT-ZDUSSCGKSA-N 0 3 437.338 3.335 10 0 IGAEHN COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C[C@@H](C)c1ccccc1)CC2 ZINC000012036591 556390230 /nfs/dbraw/zinc/39/02/30/556390230.db2.gz YDGGPRFPKYRGRC-LJQANCHMSA-N 0 3 425.573 3.295 10 0 IGAEHN CC(=O)Nc1ccc(CNC[C@H]2Cn3cc(-c4ccc5c(c4)OCCCO5)nc3CO2)cc1 ZINC000096269412 560054233 /nfs/dbraw/zinc/05/42/33/560054233.db2.gz OKSUIZDXRPUHMB-NRFANRHFSA-N 0 3 448.523 3.358 10 0 IGAEHN COC1CCN(C(=O)C2CCN(C3CCN(c4nc5ccccc5o4)CC3)CC2)CC1 ZINC000012593794 522692092 /nfs/dbraw/zinc/69/20/92/522692092.db2.gz SNESCHRUBHPYSF-UHFFFAOYSA-N 0 3 426.561 3.146 10 0 IGAEHN COc1cc(C)c(CN2CC[C@H]3[C@H](CCC(=O)N3CCCN3CCCC3=O)C2)cc1C ZINC000014985930 556472738 /nfs/dbraw/zinc/47/27/38/556472738.db2.gz DOLXOZRAKGAHNJ-IRLDBZIGSA-N 0 3 427.589 3.137 10 0 IGAEHN CCCN1CCN(CCCNc2nc3c(cnn3C)c(Nc3ccc(F)cc3)n2)CC1 ZINC000021928582 519858016 /nfs/dbraw/zinc/85/80/16/519858016.db2.gz PABJIBJOPYUAJA-UHFFFAOYSA-N 0 3 426.544 3.076 10 0 IGAEHN CCN(Cc1ccncc1)[C@H]1CCCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C1 ZINC000012373631 521424086 /nfs/dbraw/zinc/42/40/86/521424086.db2.gz VMICFKALEYMXSU-FQEVSTJZSA-N 0 3 427.545 3.163 10 0 IGAEHN COc1cc(-c2nc(CN3CCC(N4CCSCC4)CC3)c(C)o2)cc2c1OCO2 ZINC000020539898 521904828 /nfs/dbraw/zinc/90/48/28/521904828.db2.gz VXCMKNKLHUSLTA-UHFFFAOYSA-N 0 3 431.558 3.401 10 0 IGAEHN COC(=O)c1ccccc1C(=O)N1CCC[C@@H](N(C)CCc2ccc(OC)c(OC)c2)C1 ZINC000012715839 522255491 /nfs/dbraw/zinc/25/54/91/522255491.db2.gz IXFUYBKOMLQAFK-LJQANCHMSA-N 0 3 440.540 3.270 10 0 IGAEHN O=C(COc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3ccco3)CC2)[C@H]1O ZINC000011911508 526985333 /nfs/dbraw/zinc/98/53/33/526985333.db2.gz XJLSXINNBGZJQJ-RPBOFIJWSA-N 0 3 432.520 3.424 10 0 IGAEHN CC1=C[C@@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C ZINC000030880382 291354675 /nfs/dbraw/zinc/35/46/75/291354675.db2.gz KWOQZUXBTNOTIY-FUDKSRODSA-N 0 3 429.605 3.104 10 0 IGAEHN COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 ZINC000011813473 556356830 /nfs/dbraw/zinc/35/68/30/556356830.db2.gz FZRQALSPJZOYPD-LJQANCHMSA-N 0 3 441.601 3.401 10 0 IGAEHN O=C(NCCN1CCc2ccccc2C1)c1cccc(N2CCN[C@@H](c3ccccc3)C2)n1 ZINC000065256363 569123377 /nfs/dbraw/zinc/12/33/77/569123377.db2.gz DQDUINPUGOLQAB-RUZDIDTESA-N 0 3 441.579 3.021 10 0 IGAEHN CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c(Br)c3)cc2N)CC1 ZINC000226263905 569177993 /nfs/dbraw/zinc/17/79/93/569177993.db2.gz CINFGHXPUWXQFY-UHFFFAOYSA-N 0 3 433.350 3.434 10 0 IGAEHN COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@@H]1c1ccccc1 ZINC000027522256 563042849 /nfs/dbraw/zinc/04/28/49/563042849.db2.gz XILNRORTJVDYRH-PKOBYXMFSA-N 0 3 432.450 3.273 10 0 IGAEHN CCc1nn([C@@H](C)C(=O)NCCCN(C)Cc2ccccc2)c(=O)c2cc3occc3n21 ZINC000008965008 569491268 /nfs/dbraw/zinc/49/12/68/569491268.db2.gz YEZBAHBCNFHJSJ-KRWDZBQOSA-N 0 3 435.528 3.004 10 0 IGAEHN O=C(CN1CC(=O)Oc2ccccc21)N1CC[C@@]2(C1)CCCN(Cc1ccc(F)cc1)C2 ZINC000011817906 556658449 /nfs/dbraw/zinc/65/84/49/556658449.db2.gz VELNTKWDADWKQR-VWLOTQADSA-N 0 3 437.515 3.066 10 0 IGAEHN CCN(Cc1ccncc1)[C@@H]1CCCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C1 ZINC000012373630 521422023 /nfs/dbraw/zinc/42/20/23/521422023.db2.gz VMICFKALEYMXSU-HXUWFJFHSA-N 0 3 427.545 3.163 10 0 IGAEHN CN(CC(=O)NCC1(N(C)Cc2ccccc2)Cc2ccccc2C1)Cc1ccccn1 ZINC000012304028 522468666 /nfs/dbraw/zinc/46/86/66/522468666.db2.gz YYZVIPAEURCXKD-UHFFFAOYSA-N 0 3 428.580 3.299 10 0 IGAEHN CN1CCC(C(=O)Nc2[nH]nc3nc(-c4ccc(O)cc4)c(Br)cc32)CC1 ZINC000003817137 562938623 /nfs/dbraw/zinc/93/86/23/562938623.db2.gz BSHCILRNXWKQAL-UHFFFAOYSA-N 0 3 430.306 3.373 10 0 IGAEHN O=C(NCCN1CCc2ccccc2C1)c1cccc(N2CCN[C@H](c3ccccc3)C2)n1 ZINC000065256362 569123334 /nfs/dbraw/zinc/12/33/34/569123334.db2.gz DQDUINPUGOLQAB-VWLOTQADSA-N 0 3 441.579 3.021 10 0 IGAEHN CCN(CC)CCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021862257 520663176 /nfs/dbraw/zinc/66/31/76/520663176.db2.gz ZABNZYJVPCOPKG-RUZDIDTESA-N 0 3 439.604 3.432 10 0 IGAEHN CCn1ccnc1CN(C)Cc1ccccc1OC[C@H](O)CN1CCc2ccccc2C1 ZINC000020541266 523523836 /nfs/dbraw/zinc/52/38/36/523523836.db2.gz RRPLAMOVJPDLAZ-XMMPIXPASA-N 0 3 434.584 3.333 10 0 IGAEHN C=C1C(NCCCN2CCN(C3CCCCC3)CC2)=NS(=O)(=O)C1c1ccccc1 ZINC000020901148 520843144 /nfs/dbraw/zinc/84/31/44/520843144.db2.gz ZXLFHZDAKAJQHG-UHFFFAOYSA-N 0 3 430.618 3.090 10 0 IGAEHN C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1 ZINC000043201057 563119412 /nfs/dbraw/zinc/11/94/12/563119412.db2.gz SNCRCEGCQVMUBS-DNVCBOLYSA-N 0 3 429.528 3.413 10 0 in-vivo IGAEHN C[C@H]1CCCCN1CCNC(=O)CN1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889433 556505848 /nfs/dbraw/zinc/50/58/48/556505848.db2.gz RZHLAEMEXXGRMU-IBGZPJMESA-N 0 3 425.552 3.091 10 0 IGAEHN O=C(NCCN1CCCCC1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 ZINC000040891825 563109896 /nfs/dbraw/zinc/10/98/96/563109896.db2.gz JJDDRYMIPIEXKX-HSZRJFAPSA-N 0 3 448.567 3.262 10 0 in-vitro IGAEHN Cc1ccccc1CN1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021888510 525136373 /nfs/dbraw/zinc/13/63/73/525136373.db2.gz ZWNFUWGRJLZBEZ-UHFFFAOYSA-N 0 3 441.597 3.460 10 0 IGAEHN Cc1c(C(=O)N(C)C2CCN(C)CC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2 ZINC000012450739 525555122 /nfs/dbraw/zinc/55/51/22/525555122.db2.gz MKDLDZAKSVJCAI-UHFFFAOYSA-N 0 3 434.569 3.410 10 0 IGAEHN C[C@H](C(=O)N1CCN(C2CCCCC2)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944783 557027734 /nfs/dbraw/zinc/02/77/34/557027734.db2.gz NZKPCOQBDSEZDG-OAHLLOKOSA-N 0 3 436.478 3.453 10 0 IGAEHN CCOc1ccc(-n2nnc3cnc([N-]c4ccn(CCCC5CC[NH2+]CC5)n4)nc32)cc1 ZINC000261509038 568735024 /nfs/dbraw/zinc/73/50/24/568735024.db2.gz ZIIINVWYHBUFRM-UHFFFAOYSA-N 0 3 447.547 3.329 10 0 IGAEHN CCS(=O)(=O)c1ncc(CN2CCCN(C3CCCC3)CC2)n1Cc1ccccc1 ZINC000019229492 569316571 /nfs/dbraw/zinc/31/65/71/569316571.db2.gz RGSAILAIPOIBEM-UHFFFAOYSA-N 0 3 430.618 3.175 10 0 IGAEHN CC1CCC2(CC1)OC[C@H](C(=O)N(C)C1CCN(C)CC1)N2C(=O)c1ccccc1F ZINC000034920992 569586777 /nfs/dbraw/zinc/58/67/77/569586777.db2.gz ALRYTPIHGVNWNO-SSSUMRQXSA-N 0 3 431.552 3.126 10 0 IGAEHN CCc1nn([C@H](C)C(=O)NCCCN(C)Cc2ccccc2)c(=O)c2cc3occc3n21 ZINC000008965010 569491278 /nfs/dbraw/zinc/49/12/78/569491278.db2.gz YEZBAHBCNFHJSJ-QGZVFWFLSA-N 0 3 435.528 3.004 10 0 IGAEHN CCN(CC)CCN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021862253 520663991 /nfs/dbraw/zinc/66/39/91/520663991.db2.gz ZABNZYJVPCOPKG-VWLOTQADSA-N 0 3 439.604 3.432 10 0 IGAEHN CCn1ccnc1CN(C)Cc1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1 ZINC000012305808 523525109 /nfs/dbraw/zinc/52/51/09/523525109.db2.gz VIFCASALYNWJMQ-DEOSSOPVSA-N 0 3 434.584 3.333 10 0 IGAEHN CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)C1=NN(C)C(=O)CC1 ZINC000012372843 522658012 /nfs/dbraw/zinc/65/80/12/522658012.db2.gz SJGZATMDTIJZGY-UHFFFAOYSA-N 0 3 438.494 3.027 10 0 IGAEHN CCn1ccnc1CN(C)Cc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1 ZINC000012305811 523526428 /nfs/dbraw/zinc/52/64/28/523526428.db2.gz VIFCASALYNWJMQ-XMMPIXPASA-N 0 3 434.584 3.333 10 0 IGAEHN Cc1cc(C(F)(F)F)nc(CCNCc2c(C(=O)N3CCCC3)nc3ccccn32)n1 ZINC000020908358 524204725 /nfs/dbraw/zinc/20/47/25/524204725.db2.gz WIBGMJCEVLIBNB-UHFFFAOYSA-N 0 3 432.450 3.020 10 0 IGAEHN O[C@H](COc1ccccc1CNCc1cnc2ccccn12)CN1CCc2ccccc2C1 ZINC000012433687 526293060 /nfs/dbraw/zinc/29/30/60/526293060.db2.gz HJNDCYHUPYIOBM-VWLOTQADSA-N 0 3 442.563 3.422 10 0 IGAEHN COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 ZINC000011813472 556356796 /nfs/dbraw/zinc/35/67/96/556356796.db2.gz FZRQALSPJZOYPD-IBGZPJMESA-N 0 3 441.601 3.401 10 0 IGAEHN COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1 ZINC000027522254 563042816 /nfs/dbraw/zinc/04/28/16/563042816.db2.gz XILNRORTJVDYRH-IEBWSBKVSA-N 0 3 432.450 3.273 10 0 IGAEHN