smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc2cc(Cl)c(Oc3ccc4ccccc4c3)cc2[nH]1 ZINC000000033501 208552033 /nfs/dbraw/zinc/55/20/33/208552033.db2.gz CXAMQNQDJFZVFJ-UHFFFAOYSA-N 0 1 340.835 5.884 40 0 EKABMN COC(=O)c1ccc2nc(C)cc(Nc3ccc(C)c(Cl)c3)c2c1 ZINC000000144092 563243604 /nfs/dbraw/zinc/24/36/04/563243604.db2.gz WOCMBSMNHBQUFT-UHFFFAOYSA-N 0 1 340.810 5.035 40 0 EKABMN Oc1ccc(-c2[nH]c(-c3cccc(Cl)c3)nc2-c2ccccc2)cc1 ZINC000000274400 563996693 /nfs/dbraw/zinc/99/66/93/563996693.db2.gz MVXGYZUOJLMPAY-UHFFFAOYSA-N 0 1 346.817 5.770 40 0 EKABMN c1cc(Nc2ccc3c(c2)OCO3)c2cc(C3CCCCC3)ccc2n1 ZINC000001590483 209764009 /nfs/dbraw/zinc/76/40/09/209764009.db2.gz NBIBPEOLNHYSHE-UHFFFAOYSA-N 0 1 346.430 5.755 40 0 EKABMN CC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)C)ccc2O)c1 ZINC000001641184 563398544 /nfs/dbraw/zinc/39/85/44/563398544.db2.gz KERJVHXRZDUVKQ-UHFFFAOYSA-N 0 1 330.493 5.844 40 0 EKABMN Cc1c2[nH]c3ccccc3c2cc2c1CCN=C2c1ccc(F)cc1 ZINC000001717244 563406493 /nfs/dbraw/zinc/40/64/93/563406493.db2.gz CXYGJCRYQFSCFA-UHFFFAOYSA-N 0 1 328.390 5.162 40 0 EKABMN C[N@@H+](CCC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 ZINC000001724569 563407256 /nfs/dbraw/zinc/40/72/56/563407256.db2.gz LSAGQZQFGDICND-UHFFFAOYSA-N 0 1 329.443 5.058 40 0 EKABMN Cc1c2[nH]c3ccccc3c2cc2c1CCN=C2c1ccc(Cl)cc1 ZINC000001730697 563407884 /nfs/dbraw/zinc/40/78/84/563407884.db2.gz DRLPKPSUSZYUDY-UHFFFAOYSA-N 0 1 344.845 5.676 40 0 EKABMN Sc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 ZINC000003107446 564117114 /nfs/dbraw/zinc/11/71/14/564117114.db2.gz PABZFYBJRQNNMP-UHFFFAOYSA-N 0 1 338.475 6.976 40 0 EKABMN COc1ccc2nc(SCc3c(Cl)cccc3Cl)[nH]c2c1 ZINC000004406516 210189904 /nfs/dbraw/zinc/18/99/04/210189904.db2.gz QUETZGVWIDGLDO-UHFFFAOYSA-N 0 1 339.247 5.171 40 0 EKABMN Clc1ccc2nc(SCc3ccc(Cl)cc3Cl)[nH]c2c1 ZINC000004406904 210189405 /nfs/dbraw/zinc/18/94/05/210189405.db2.gz XYJYJJVSQJYAHO-UHFFFAOYSA-N 0 1 343.666 5.815 40 0 EKABMN Clc1ccc2nc(SCc3c(Cl)cccc3Cl)[nH]c2c1 ZINC000004406907 210188538 /nfs/dbraw/zinc/18/85/38/210188538.db2.gz LTYIGAZLKPBUOF-UHFFFAOYSA-N 0 1 343.666 5.815 40 0 EKABMN Clc1ccc(CN2CCC(c3nc4ccccc4s3)CC2)cc1 ZINC000004966456 210341975 /nfs/dbraw/zinc/34/19/75/210341975.db2.gz PWJLJECTNWAISE-UHFFFAOYSA-N 0 1 342.895 5.329 40 0 EKABMN CCCCCCC(=O)N1c2ccccc2C(=Nc2ccccc2)C[C@@H]1C ZINC000005261167 563524880 /nfs/dbraw/zinc/52/48/80/563524880.db2.gz MNVPQVONVWPGBI-SFHVURJKSA-N 0 1 348.490 5.845 40 0 EKABMN CCCCCCC(=O)N1c2ccccc2C(=Nc2ccccc2)C[C@H]1C ZINC000005261170 563524843 /nfs/dbraw/zinc/52/48/43/563524843.db2.gz MNVPQVONVWPGBI-GOSISDBHSA-N 0 1 348.490 5.845 40 0 EKABMN Clc1ccc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000005996935 564066189 /nfs/dbraw/zinc/06/61/89/564066189.db2.gz UNMPBENSLMFJRG-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN Clc1ccc(CSc2nc(-c3ccccc3)n[nH]2)cc1Cl ZINC000006178746 564125802 /nfs/dbraw/zinc/12/58/02/564125802.db2.gz KTHDBUSYMKTWEB-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN Clc1ccc(-c2n[nH]c(SCc3ccccc3Cl)n2)cc1 ZINC000006227086 564125794 /nfs/dbraw/zinc/12/57/94/564125794.db2.gz JQCPBPNVGHPPRP-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN Clc1cccc(Cl)c1CSc1nc(-c2ccccc2)n[nH]1 ZINC000006530213 564126057 /nfs/dbraw/zinc/12/60/57/564126057.db2.gz LFKSZQHNIFIKDO-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN Clc1ccc(CSc2nc(-c3ccccc3)n[nH]2)c(Cl)c1 ZINC000007472462 564015543 /nfs/dbraw/zinc/01/55/43/564015543.db2.gz ZLLOJWLIHMBKFF-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4C)cc3)[nH]c2c1 ZINC000008833474 211009822 /nfs/dbraw/zinc/00/98/22/211009822.db2.gz FOOWPODPHDNLGP-UHFFFAOYSA-N 0 1 341.414 5.099 40 0 EKABMN Clc1ccccc1CSc1nc(-c2ccccc2Cl)n[nH]1 ZINC000009197931 563642638 /nfs/dbraw/zinc/64/26/38/563642638.db2.gz JHVPPLOJODIJFR-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN Clc1ccc(CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 ZINC000009197935 563642633 /nfs/dbraw/zinc/64/26/33/563642633.db2.gz WYXZMWWAASJLCH-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN Clc1cccc(CSc2nc(-c3ccccc3Cl)n[nH]2)c1 ZINC000009198301 211052393 /nfs/dbraw/zinc/05/23/93/211052393.db2.gz IYMRFRLZFJJFEJ-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN Cc1ccccc1CSc1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1 ZINC000009199328 563642660 /nfs/dbraw/zinc/64/26/60/563642660.db2.gz XKFGVVIAVGMQJX-UHFFFAOYSA-N 0 1 337.492 5.370 40 0 EKABMN CC(C)(C)c1ccc(-c2n[nH]c(SCc3ccc(F)cc3)n2)cc1 ZINC000009199661 211052311 /nfs/dbraw/zinc/05/23/11/211052311.db2.gz DSDFJTBVWUOLEJ-UHFFFAOYSA-N 0 1 341.455 5.201 40 0 EKABMN C/C(=C\c1ccccc1)CN[C@@H](Cc1ccsc1)c1nccs1 ZINC000012219349 211322899 /nfs/dbraw/zinc/32/28/99/211322899.db2.gz ZAPCKDIDFHXCIM-OTMARIDSSA-N 0 1 340.517 5.182 40 0 EKABMN C/C(=C\c1ccccc1)CN[C@H](Cc1ccsc1)c1nccs1 ZINC000012219350 211321917 /nfs/dbraw/zinc/32/19/17/211321917.db2.gz ZAPCKDIDFHXCIM-HAZIXKIPSA-N 0 1 340.517 5.182 40 0 EKABMN Oc1ccc(-c2nc(-c3cccnc3)c(-c3ccc(Cl)cc3)[nH]2)cc1 ZINC000013218735 563692364 /nfs/dbraw/zinc/69/23/64/563692364.db2.gz GOSRVAHFGDUDAX-UHFFFAOYSA-N 0 1 347.805 5.165 40 0 in-vivo EKABMN CC(C)Oc1ccc(CN(Cc2ccccc2)Cc2ccncc2)cc1 ZINC000013989226 564020755 /nfs/dbraw/zinc/02/07/55/564020755.db2.gz LBUHFPLHHYESGA-UHFFFAOYSA-N 0 1 346.474 5.071 40 0 EKABMN Cc1oc2ccccc2c1CN(Cc1ccccc1)Cc1ccncc1 ZINC000013989241 564020740 /nfs/dbraw/zinc/02/07/40/564020740.db2.gz BCWNBROWRKUCSM-UHFFFAOYSA-N 0 1 342.442 5.339 40 0 EKABMN Fc1ccc(SC2CN(C(c3ccccc3)c3ccccc3)C2)cc1 ZINC000015442748 564084085 /nfs/dbraw/zinc/08/40/85/564084085.db2.gz NPXJQYRIVRSRTP-UHFFFAOYSA-N 0 1 349.474 5.392 40 0 EKABMN CN(C)/C=C/C(=S)N(c1ccccc1)c1ccc2ccccc2c1 ZINC000016163023 563805190 /nfs/dbraw/zinc/80/51/90/563805190.db2.gz SOOAWLZAIIVXET-CCEZHUSRSA-N 0 1 332.472 5.381 40 0 EKABMN CN(C)/C=C/C(=S)N(c1ccccc1)c1cccc2ccccc21 ZINC000016163025 563805111 /nfs/dbraw/zinc/80/51/11/563805111.db2.gz UDPSMDYMFOCVPY-FOCLMDBBSA-N 0 1 332.472 5.381 40 0 EKABMN Clc1ccccc1CNCc1ccc(OCc2cccs2)cc1 ZINC000016449746 564024635 /nfs/dbraw/zinc/02/46/35/564024635.db2.gz DQFONKBWFSBKQP-UHFFFAOYSA-N 0 1 343.879 5.270 40 0 EKABMN CC(C)CCC[C@@H](C)CO[P@H](=O)OC[C@@H](C)CCCC(C)C ZINC000017023633 563828918 /nfs/dbraw/zinc/82/89/18/563828918.db2.gz DCIMMEMPVRKHKG-HDICACEKSA-N 0 1 334.481 6.334 40 0 EKABMN N=C(c1cccs1)c1ccccc1Cc1cccc2ccccc21 ZINC000017379649 563844068 /nfs/dbraw/zinc/84/40/68/563844068.db2.gz ZHGDWLRQQFAGTK-UHFFFAOYSA-N 0 1 327.452 5.908 40 0 EKABMN N=C(c1cccs1)c1ccccc1Cc1ccc2ccccc2c1 ZINC000017379651 563844085 /nfs/dbraw/zinc/84/40/85/563844085.db2.gz GXUNYHXIDSPYML-UHFFFAOYSA-N 0 1 327.452 5.908 40 0 EKABMN Clc1cccc(-c2ccc(CNCc3ccccc3)o2)c1Cl ZINC000020158514 212107733 /nfs/dbraw/zinc/10/77/33/212107733.db2.gz XXFZZAGYGDYTJR-UHFFFAOYSA-N 0 1 332.230 5.543 40 0 EKABMN Clc1ccc(-c2ccc(CNCc3ccccc3)o2)cc1Cl ZINC000020158538 212107829 /nfs/dbraw/zinc/10/78/29/212107829.db2.gz DTYHYCCYHKNQFV-UHFFFAOYSA-N 0 1 332.230 5.543 40 0 EKABMN Cc1ccccc1-c1n[nH]c(SCc2cccc3ccccc32)n1 ZINC000020195618 212109357 /nfs/dbraw/zinc/10/93/57/212109357.db2.gz SICWCJGORHIOGO-UHFFFAOYSA-N 0 1 331.444 5.226 40 0 EKABMN Clc1ccc(-c2n[nH]c(SCc3cccc(Cl)c3)n2)cc1 ZINC000020763678 564033459 /nfs/dbraw/zinc/03/34/59/564033459.db2.gz WQNTYXLECYTCJY-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN Clc1ccc(C2=CCN3CC=C(c4ccc(Cl)cc4)C23)cc1 ZINC000031870608 563913129 /nfs/dbraw/zinc/91/31/29/563913129.db2.gz NYBNLRABXXYFQW-UHFFFAOYSA-N 0 1 328.242 5.158 40 0 EKABMN CCCCN[C@@H](C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000031911553 563913209 /nfs/dbraw/zinc/91/32/09/563913209.db2.gz RTLVKWIQBKLSKT-QGZVFWFLSA-N 0 1 336.262 5.307 40 0 EKABMN CCCCN[C@H](C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000031911556 563913217 /nfs/dbraw/zinc/91/32/17/563913217.db2.gz RTLVKWIQBKLSKT-KRWDZBQOSA-N 0 1 336.262 5.307 40 0 EKABMN Cc1ccc(C)c(-n2c(=S)[nH]nc2C23CC4CC(CC(C4)C2)C3)c1 ZINC000036611306 563779223 /nfs/dbraw/zinc/77/92/23/563779223.db2.gz HEFFKFALXLYTQG-UHFFFAOYSA-N 0 1 339.508 5.015 40 0 EKABMN Cc1ccc2nc(-c3cccc(-c4nc5ccc(C)cc5[nH]4)c3)[nH]c2c1 ZINC000038243882 213206352 /nfs/dbraw/zinc/20/63/52/213206352.db2.gz MTIFWVGUKAUNJM-UHFFFAOYSA-N 0 1 338.414 5.390 40 0 EKABMN Cc1ccc2[nH]c(-c3cccc(-c4nc5ccc(C)cc5[nH]4)c3)nc2c1 ZINC000038243882 213206350 /nfs/dbraw/zinc/20/63/50/213206350.db2.gz MTIFWVGUKAUNJM-UHFFFAOYSA-N 0 1 338.414 5.390 40 0 EKABMN CC(C)(C)c1ccc(-c2nc(CNc3ccc(Cl)cc3)n[nH]2)cc1 ZINC000040174525 213279174 /nfs/dbraw/zinc/27/91/74/213279174.db2.gz NAPNPRXPQIEQHX-UHFFFAOYSA-N 0 1 340.858 5.035 40 0 EKABMN CC(C)(C)c1ccc(-c2n[nH]c(CNc3ccc(Cl)cc3)n2)cc1 ZINC000040174525 213279171 /nfs/dbraw/zinc/27/91/71/213279171.db2.gz NAPNPRXPQIEQHX-UHFFFAOYSA-N 0 1 340.858 5.035 40 0 EKABMN Cc1ccc2nc(-c3ccc(-c4nc5ccc(C)cc5[nH]4)cc3)[nH]c2c1 ZINC000044138633 564061743 /nfs/dbraw/zinc/06/17/43/564061743.db2.gz GECUVJMEEJHNLF-UHFFFAOYSA-N 0 1 338.414 5.390 40 0 EKABMN Cc1ccc2[nH]c(-c3ccc(-c4nc5ccc(C)cc5[nH]4)cc3)nc2c1 ZINC000044138633 564061742 /nfs/dbraw/zinc/06/17/42/564061742.db2.gz GECUVJMEEJHNLF-UHFFFAOYSA-N 0 1 338.414 5.390 40 0 EKABMN c1ccc(C(NC(c2ccccc2)c2ccccc2)c2ccccc2)cc1 ZINC000060296385 563949879 /nfs/dbraw/zinc/94/98/79/563949879.db2.gz VGXHNTCQRKYIMY-UHFFFAOYSA-N 0 1 349.477 6.155 40 0 EKABMN Cc1cc2nc(-c3ccc(Br)c(Cl)c3)[nH]c2c(C)c1 ZINC000070462774 564063690 /nfs/dbraw/zinc/06/36/90/564063690.db2.gz ZDVVELCTTSIXCV-UHFFFAOYSA-N 0 1 335.632 5.263 40 0 EKABMN Cc1cc2nc(-c3cc(Br)ccc3Cl)[nH]c2c(C)c1 ZINC000070462776 564063684 /nfs/dbraw/zinc/06/36/84/564063684.db2.gz MPZYCHVXKGDKSB-UHFFFAOYSA-N 0 1 335.632 5.263 40 0 EKABMN Cc1cc2nc(-c3cc(Cl)c(Cl)c(Cl)c3)[nH]c2c(C)c1 ZINC000070462778 564063664 /nfs/dbraw/zinc/06/36/64/564063664.db2.gz PXAMMLWFVSHYAQ-UHFFFAOYSA-N 0 1 325.626 5.807 40 0 EKABMN c1ccc(CN2CCCC[C@@H]2c2ccc(Oc3ccccc3)nc2)cc1 ZINC000072212165 563984445 /nfs/dbraw/zinc/98/44/45/563984445.db2.gz SECVPPQOEMSNSL-JOCHJYFZSA-N 0 1 344.458 5.601 40 0 EKABMN c1ccc(CN2CCCC[C@H]2c2ccc(Oc3ccccc3)nc2)cc1 ZINC000072212166 563984471 /nfs/dbraw/zinc/98/44/71/563984471.db2.gz SECVPPQOEMSNSL-QFIPXVFZSA-N 0 1 344.458 5.601 40 0 EKABMN c1ccc(CN2CCC[C@@H]2c2cccnc2Oc2ccccc2)cc1 ZINC000072212188 563984460 /nfs/dbraw/zinc/98/44/60/563984460.db2.gz AOEPZOUJRNXPSR-OAQYLSRUSA-N 0 1 330.431 5.211 40 0 EKABMN c1ccc(CN2CCC[C@H]2c2cccnc2Oc2ccccc2)cc1 ZINC000072212189 563984479 /nfs/dbraw/zinc/98/44/79/563984479.db2.gz AOEPZOUJRNXPSR-NRFANRHFSA-N 0 1 330.431 5.211 40 0 EKABMN c1ccc(CN2CCCC[C@@H]2c2cccnc2Oc2ccccc2)cc1 ZINC000072212225 563984484 /nfs/dbraw/zinc/98/44/84/563984484.db2.gz DAPNVSWYTPGJIK-JOCHJYFZSA-N 0 1 344.458 5.601 40 0 EKABMN c1ccc(CN2CCCC[C@H]2c2cccnc2Oc2ccccc2)cc1 ZINC000072212226 563984457 /nfs/dbraw/zinc/98/44/57/563984457.db2.gz DAPNVSWYTPGJIK-QFIPXVFZSA-N 0 1 344.458 5.601 40 0 EKABMN CN(c1ccccc1)c1ncccc1[C@@H]1CCCN1Cc1ccccc1 ZINC000072214247 563984708 /nfs/dbraw/zinc/98/47/08/563984708.db2.gz OVMFKOFDIJBIFW-QFIPXVFZSA-N 0 1 343.474 5.187 40 0 EKABMN CN(c1ccccc1)c1ncccc1[C@H]1CCCN1Cc1ccccc1 ZINC000072214248 563984719 /nfs/dbraw/zinc/98/47/19/563984719.db2.gz OVMFKOFDIJBIFW-JOCHJYFZSA-N 0 1 343.474 5.187 40 0 EKABMN CC(C)(C)Sc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1 ZINC000072217350 563985377 /nfs/dbraw/zinc/98/53/77/563985377.db2.gz LKIHMVDUKUHZFG-SFHVURJKSA-N 0 1 326.509 5.309 40 0 EKABMN CC(C)(C)Sc1ccc([C@H]2CCCN2Cc2ccccc2)cn1 ZINC000072217351 563985335 /nfs/dbraw/zinc/98/53/35/563985335.db2.gz LKIHMVDUKUHZFG-GOSISDBHSA-N 0 1 326.509 5.309 40 0 EKABMN CC(C)(C)Sc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072217387 563985323 /nfs/dbraw/zinc/98/53/23/563985323.db2.gz YQCULBXHEHRCII-IBGZPJMESA-N 0 1 340.536 5.699 40 0 EKABMN CC(C)(C)Sc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072217388 257687180 /nfs/dbraw/zinc/68/71/80/257687180.db2.gz YQCULBXHEHRCII-LJQANCHMSA-N 0 1 340.536 5.699 40 0 EKABMN CC(C)(C)Sc1ncccc1[C@@H]1CCCN1Cc1ccccc1 ZINC000072217410 563985342 /nfs/dbraw/zinc/98/53/42/563985342.db2.gz UGINUHKGSSMCCW-SFHVURJKSA-N 0 1 326.509 5.309 40 0 EKABMN CC(C)(C)Sc1ncccc1[C@H]1CCCN1Cc1ccccc1 ZINC000072217411 563985356 /nfs/dbraw/zinc/98/53/56/563985356.db2.gz UGINUHKGSSMCCW-GOSISDBHSA-N 0 1 326.509 5.309 40 0 EKABMN CC(C)(C)Sc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072217447 563985332 /nfs/dbraw/zinc/98/53/32/563985332.db2.gz VZWZMMIZKJYAJU-IBGZPJMESA-N 0 1 340.536 5.699 40 0 EKABMN CC(C)(C)Sc1ncccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072217448 257687389 /nfs/dbraw/zinc/68/73/89/257687389.db2.gz VZWZMMIZKJYAJU-LJQANCHMSA-N 0 1 340.536 5.699 40 0 EKABMN CC(C)Sc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072217507 563985385 /nfs/dbraw/zinc/98/53/85/563985385.db2.gz KGATWCCRHQKBMP-IBGZPJMESA-N 0 1 326.509 5.309 40 0 EKABMN CC(C)Sc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072217508 563985405 /nfs/dbraw/zinc/98/54/05/563985405.db2.gz KGATWCCRHQKBMP-LJQANCHMSA-N 0 1 326.509 5.309 40 0 EKABMN CC(C)Sc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072217567 563985421 /nfs/dbraw/zinc/98/54/21/563985421.db2.gz KBZYNFXUHISPNY-IBGZPJMESA-N 0 1 326.509 5.309 40 0 EKABMN CC(C)Sc1ncccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072217568 563985436 /nfs/dbraw/zinc/98/54/36/563985436.db2.gz KBZYNFXUHISPNY-LJQANCHMSA-N 0 1 326.509 5.309 40 0 EKABMN c1ccc(CN2CCC[C@@H]2c2ccc(Sc3ccccc3)nc2)cc1 ZINC000072217590 563985392 /nfs/dbraw/zinc/98/53/92/563985392.db2.gz JPOOPJZQRJHWTM-OAQYLSRUSA-N 0 1 346.499 5.570 40 0 EKABMN c1ccc(CN2CCC[C@H]2c2ccc(Sc3ccccc3)nc2)cc1 ZINC000072217591 563985427 /nfs/dbraw/zinc/98/54/27/563985427.db2.gz JPOOPJZQRJHWTM-NRFANRHFSA-N 0 1 346.499 5.570 40 0 EKABMN c1ccc(CN2CCC[C@@H]2c2cccnc2Sc2ccccc2)cc1 ZINC000072217650 257687334 /nfs/dbraw/zinc/68/73/34/257687334.db2.gz YTEMAQOZGCPNFH-OAQYLSRUSA-N 0 1 346.499 5.570 40 0 EKABMN c1ccc(CN2CCC[C@H]2c2cccnc2Sc2ccccc2)cc1 ZINC000072217651 563985418 /nfs/dbraw/zinc/98/54/18/563985418.db2.gz YTEMAQOZGCPNFH-NRFANRHFSA-N 0 1 346.499 5.570 40 0 EKABMN C/C(=C\c1ccccc1)CN[C@@H](Cc1cccs1)c1nccs1 ZINC000072341749 563966416 /nfs/dbraw/zinc/96/64/16/563966416.db2.gz OVBDGXXSVFITHD-XOVFHRFOSA-N 0 1 340.517 5.182 40 0 EKABMN C/C(=C\c1ccccc1)CN[C@H](Cc1cccs1)c1nccs1 ZINC000072341750 563966408 /nfs/dbraw/zinc/96/64/08/563966408.db2.gz OVBDGXXSVFITHD-NKAIQICCSA-N 0 1 340.517 5.182 40 0 EKABMN Cc1cc2nc(-c3cc(N)c(Cl)cc3Cl)[nH]c2cc1Cl ZINC000073634791 216403436 /nfs/dbraw/zinc/40/34/36/216403436.db2.gz VXNWHCDFGUNVAA-UHFFFAOYSA-N 0 1 326.614 5.081 40 0 EKABMN Cc1cc2nc(-c3cc(N)c(Cl)c(Cl)c3)[nH]c2cc1Cl ZINC000073634796 563921242 /nfs/dbraw/zinc/92/12/42/563921242.db2.gz XVTGXLDAVZVFMH-UHFFFAOYSA-N 0 1 326.614 5.081 40 0 EKABMN Cc1cc2nc(-c3cc(Cl)cc(Cl)c3N)[nH]c2cc1Cl ZINC000073634800 202370087 /nfs/dbraw/zinc/37/00/87/202370087.db2.gz UCEPKAJZYHJAFW-UHFFFAOYSA-N 0 1 326.614 5.081 40 0 EKABMN C/C=C/c1ccc(O[C@@H](C)c2nc3cc(C)cc(C)c3[nH]2)c(OC)c1 ZINC000082087032 563971996 /nfs/dbraw/zinc/97/19/96/563971996.db2.gz XQFADPXFAQOAMR-LFAOLKIESA-N 0 1 336.435 5.361 40 0 EKABMN C/C=C/c1ccc(O[C@H](C)c2nc3cc(C)cc(C)c3[nH]2)c(OC)c1 ZINC000082087035 563972062 /nfs/dbraw/zinc/97/20/62/563972062.db2.gz XQFADPXFAQOAMR-LQYUOIDQSA-N 0 1 336.435 5.361 40 0 EKABMN Clc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000095094741 218280846 /nfs/dbraw/zinc/28/08/46/218280846.db2.gz ZIXDVXJCOCEDEX-UHFFFAOYSA-N 0 1 333.616 5.160 40 0 EKABMN Clc1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 ZINC000095094742 564018507 /nfs/dbraw/zinc/01/85/07/564018507.db2.gz LXEVWDAFBSPXPP-UHFFFAOYSA-N 0 1 333.616 5.160 40 0 EKABMN COc1c(Cl)cc(-c2nc3ccc(Cl)cc3[nH]2)cc1Cl ZINC000216734522 241206548 /nfs/dbraw/zinc/20/65/48/241206548.db2.gz NQBQSDXVLPSBNX-UHFFFAOYSA-N 0 1 327.598 5.199 40 0 EKABMN Cc1cc2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2c(Br)c1 ZINC000216911579 241219342 /nfs/dbraw/zinc/21/93/42/241219342.db2.gz KSNPYGQKKMRRCE-UHFFFAOYSA-N 0 1 343.268 5.598 40 0 EKABMN Cc1cc2nc(-c3ccc(C(C)C)cc3)[nH]c2c(Br)c1 ZINC000216911623 241218841 /nfs/dbraw/zinc/21/88/41/241218841.db2.gz GFVBVYUCWHLRLI-UHFFFAOYSA-N 0 1 329.241 5.424 40 0 EKABMN Cc1cc2nc(-c3cccc4ccccc43)[nH]c2c(Br)c1 ZINC000216911714 241221223 /nfs/dbraw/zinc/22/12/23/241221223.db2.gz MJHHPLVTBIBAIE-UHFFFAOYSA-N 0 1 337.220 5.454 40 0 EKABMN COc1cc2nc(C(c3ccccc3)c3ccccc3)[nH]c2c(Cl)c1 ZINC000216912219 241220411 /nfs/dbraw/zinc/22/04/11/241220411.db2.gz ZZGAXIGZHNKYHU-UHFFFAOYSA-N 0 1 348.833 5.405 40 0 EKABMN COc1cc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c(Cl)c1 ZINC000216912455 241220989 /nfs/dbraw/zinc/22/09/89/241220989.db2.gz USWSJRXHEPVBBC-UHFFFAOYSA-N 0 1 334.806 5.559 40 0 EKABMN COc1cc2nc(-c3ccc(C(C)C)cc3)[nH]c2c(Br)c1 ZINC000216912844 241220326 /nfs/dbraw/zinc/22/03/26/241220326.db2.gz LYUWXTGYSLCZHI-UHFFFAOYSA-N 0 1 345.240 5.124 40 0 EKABMN CC(C)c1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1 ZINC000216913281 241220775 /nfs/dbraw/zinc/22/07/75/241220775.db2.gz YGQMQHJSLPNWLO-UHFFFAOYSA-N 0 1 349.659 5.769 40 0 EKABMN CCc1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1 ZINC000216913321 241221093 /nfs/dbraw/zinc/22/10/93/241221093.db2.gz UEMNKQPKNOUOMR-UHFFFAOYSA-N 0 1 335.632 5.208 40 0 EKABMN Clc1cc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c(Cl)c1 ZINC000216913661 241219905 /nfs/dbraw/zinc/21/99/05/241219905.db2.gz CBOUSPBWDKGDMH-UHFFFAOYSA-N 0 1 339.225 6.204 40 0 EKABMN Clc1cc2nc(-c3ccccc3Br)[nH]c2c(Cl)c1 ZINC000216913988 241222895 /nfs/dbraw/zinc/22/28/95/241222895.db2.gz SVPRBTYDXNZSEH-UHFFFAOYSA-N 0 1 342.023 5.299 40 0 EKABMN Clc1cc2nc(-c3cccc(Br)c3)[nH]c2c(Cl)c1 ZINC000216914032 241222704 /nfs/dbraw/zinc/22/27/04/241222704.db2.gz HEOUDQQANJHDGH-UHFFFAOYSA-N 0 1 342.023 5.299 40 0 EKABMN Clc1cc2nc(-c3ccc(Br)cc3)[nH]c2c(Cl)c1 ZINC000216914152 241222504 /nfs/dbraw/zinc/22/25/04/241222504.db2.gz XRFBNJDRCNANFA-UHFFFAOYSA-N 0 1 342.023 5.299 40 0 EKABMN Clc1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1 ZINC000216914315 241223104 /nfs/dbraw/zinc/22/31/04/241223104.db2.gz ATIPVRXILQRUHY-UHFFFAOYSA-N 0 1 342.023 5.299 40 0 EKABMN Clc1cccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 ZINC000216914355 241223866 /nfs/dbraw/zinc/22/38/66/241223866.db2.gz AVALWDGNIVHWTR-UHFFFAOYSA-N 0 1 342.023 5.299 40 0 EKABMN Clc1cc2nc(-c3ccccc3Cl)[nH]c2c(Br)c1 ZINC000216914478 241221922 /nfs/dbraw/zinc/22/19/22/241221922.db2.gz IZLRWHGIWLAUHV-UHFFFAOYSA-N 0 1 342.023 5.299 40 0 EKABMN COc1cc2nc(-c3ccc(Cl)cc3Cl)[nH]c2c(Cl)c1 ZINC000216915759 241222867 /nfs/dbraw/zinc/22/28/67/241222867.db2.gz GUCFIUHLFMRFBI-UHFFFAOYSA-N 0 1 327.598 5.199 40 0 EKABMN Clc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c(Cl)c1 ZINC000216915804 241222736 /nfs/dbraw/zinc/22/27/36/241222736.db2.gz JJHZWEPUGNZVPL-UHFFFAOYSA-N 0 1 332.017 5.844 40 0 EKABMN COc1cc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c(Cl)c1 ZINC000216915921 241223676 /nfs/dbraw/zinc/22/36/76/241223676.db2.gz MGXJYJDTKFYTST-UHFFFAOYSA-N 0 1 327.598 5.199 40 0 EKABMN Clc1cc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c(Cl)c1 ZINC000216915960 241223976 /nfs/dbraw/zinc/22/39/76/241223976.db2.gz STZXXIDRNILSNP-UHFFFAOYSA-N 0 1 332.017 5.844 40 0 EKABMN Clc1ccc(Cl)c(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 ZINC000216916010 241224069 /nfs/dbraw/zinc/22/40/69/241224069.db2.gz YBECUSRCHGNQPZ-UHFFFAOYSA-N 0 1 332.017 5.844 40 0 EKABMN COc1cc2nc(-c3cc(Cl)ccc3Cl)[nH]c2c(Cl)c1 ZINC000216916085 241223916 /nfs/dbraw/zinc/22/39/16/241223916.db2.gz FCOCHUKMCMMSPH-UHFFFAOYSA-N 0 1 327.598 5.199 40 0 EKABMN Cc1cc2nc(-c3ccc(C)c(Cl)c3)[nH]c2c(Br)c1 ZINC000216916198 241223299 /nfs/dbraw/zinc/22/32/99/241223299.db2.gz BPTRIECGMVJRQC-UHFFFAOYSA-N 0 1 335.632 5.263 40 0 EKABMN COc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1Cl ZINC000216917027 241223819 /nfs/dbraw/zinc/22/38/19/241223819.db2.gz KEZJJGHTUWXFKN-UHFFFAOYSA-N 0 1 327.598 5.199 40 0 EKABMN Cc1ccc2nc(-c3ccc(C(=O)Nc4ccccc4C)cc3)[nH]c2c1 ZINC000225260936 564045567 /nfs/dbraw/zinc/04/55/67/564045567.db2.gz ZCLLVUUKRFNCBV-UHFFFAOYSA-N 0 1 341.414 5.099 40 0 EKABMN Cc1ccc2nc(-c3ccc(C(=O)Nc4cccc(C)c4)cc3)[nH]c2c1 ZINC000225260985 564045575 /nfs/dbraw/zinc/04/55/75/564045575.db2.gz GMJUEGIPTFIYRS-UHFFFAOYSA-N 0 1 341.414 5.099 40 0 EKABMN Cc1ccc(NC(=O)c2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)cc1 ZINC000225261019 564045565 /nfs/dbraw/zinc/04/55/65/564045565.db2.gz XJRHMULHPLMSBM-UHFFFAOYSA-N 0 1 341.414 5.099 40 0 EKABMN O=C(Nc1ccccc1)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225265641 564045594 /nfs/dbraw/zinc/04/55/94/564045594.db2.gz IQPSCXCVKYBFIX-UHFFFAOYSA-N 0 1 347.805 5.136 40 0 EKABMN Fc1ccc(-c2[nH]c(-c3ccccc3F)nc2-c2ccncc2)cc1 ZINC000226098311 242089353 /nfs/dbraw/zinc/08/93/53/242089353.db2.gz QIFJOFNVIVQRNJ-UHFFFAOYSA-N 0 1 333.341 5.084 40 0 in-vitro EKABMN O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc32)c(Cl)c1 ZINC000254498415 564132273 /nfs/dbraw/zinc/13/22/73/564132273.db2.gz XLTMWFMRJZDFFD-UHFFFAOYSA-N 0 1 327.727 5.522 40 0 EKABMN Fc1ccc(-c2ccc([C@H]3CCCCN3Cc3cccnc3)cn2)cc1 ZINC000257226106 244200807 /nfs/dbraw/zinc/20/08/07/244200807.db2.gz FJEJCLIUJWMKAH-JOCHJYFZSA-N 0 1 347.437 5.010 40 0 EKABMN Fc1ccc(-c2ccc([C@@H]3CCCCN3Cc3cccnc3)cn2)cc1 ZINC000257226107 244200754 /nfs/dbraw/zinc/20/07/54/244200754.db2.gz FJEJCLIUJWMKAH-QFIPXVFZSA-N 0 1 347.437 5.010 40 0 EKABMN Fc1cccc(-c2ccc([C@H]3CCCCN3Cc3ccncc3)cn2)c1 ZINC000257249467 244267008 /nfs/dbraw/zinc/26/70/08/244267008.db2.gz JIMVZTIPXPTCLI-JOCHJYFZSA-N 0 1 347.437 5.010 40 0 EKABMN Fc1cccc(-c2ccc([C@@H]3CCCCN3Cc3ccncc3)cn2)c1 ZINC000257249468 244266367 /nfs/dbraw/zinc/26/63/67/244266367.db2.gz JIMVZTIPXPTCLI-QFIPXVFZSA-N 0 1 347.437 5.010 40 0 EKABMN Fc1ccc(-c2ccc([C@H]3CCCCN3Cc3ccccn3)cn2)cc1 ZINC000257284129 564132468 /nfs/dbraw/zinc/13/24/68/564132468.db2.gz PBIISQFTMDLEJS-JOCHJYFZSA-N 0 1 347.437 5.010 40 0 EKABMN Fc1ccc(-c2ccc([C@@H]3CCCCN3Cc3ccccn3)cn2)cc1 ZINC000257284130 564132462 /nfs/dbraw/zinc/13/24/62/564132462.db2.gz PBIISQFTMDLEJS-QFIPXVFZSA-N 0 1 347.437 5.010 40 0 EKABMN Fc1cccc(-c2ccc([C@H]3CCCCN3Cc3cccnc3)cn2)c1 ZINC000257293162 564132438 /nfs/dbraw/zinc/13/24/38/564132438.db2.gz QOKAAFXODXGXMO-JOCHJYFZSA-N 0 1 347.437 5.010 40 0 EKABMN Fc1cccc(-c2ccc([C@@H]3CCCCN3Cc3cccnc3)cn2)c1 ZINC000257293163 564132448 /nfs/dbraw/zinc/13/24/48/564132448.db2.gz QOKAAFXODXGXMO-QFIPXVFZSA-N 0 1 347.437 5.010 40 0 EKABMN Fc1cccc(-c2ccc([C@H]3CCCCN3Cc3ccccn3)cn2)c1 ZINC000257297322 564132454 /nfs/dbraw/zinc/13/24/54/564132454.db2.gz RGTGHUXDJZHSQL-JOCHJYFZSA-N 0 1 347.437 5.010 40 0 EKABMN Fc1cccc(-c2ccc([C@@H]3CCCCN3Cc3ccccn3)cn2)c1 ZINC000257297323 564132431 /nfs/dbraw/zinc/13/24/31/564132431.db2.gz RGTGHUXDJZHSQL-QFIPXVFZSA-N 0 1 347.437 5.010 40 0 EKABMN Clc1ccc(-c2n[nH]c(SCc3ccccc3)n2)c(Cl)c1 ZINC000408527621 563862134 /nfs/dbraw/zinc/86/21/34/563862134.db2.gz PBKJZDZHGFMZJE-UHFFFAOYSA-N 0 1 336.247 5.071 40 0 EKABMN CCCc1ccc(-c2ccc(-c3cc(F)c(O)c(F)c3)c(F)c2)cc1 ZINC000575629543 564084039 /nfs/dbraw/zinc/08/40/39/564084039.db2.gz IOCVTIALUVYGJF-UHFFFAOYSA-N 0 1 342.360 6.096 40 0 EKABMN CC(C)c1c(=O)c2cc(SC(F)(F)F)ccc2[nH]c1C(F)F ZINC000685938009 564133326 /nfs/dbraw/zinc/13/33/26/564133326.db2.gz UPXWVKYTNNXPSW-UHFFFAOYSA-N 0 1 337.313 5.201 40 0 EKABMN CC(C)c1c(=O)c2cc(OCc3ccccc3)ccc2[nH]c1C(F)F ZINC000685938010 564133320 /nfs/dbraw/zinc/13/33/20/564133320.db2.gz UUKSIUZWNCBARM-UHFFFAOYSA-N 0 1 343.373 5.168 40 0 EKABMN