smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2nnc([C@H](C)N3CC[C@@]4(O)CCCC[C@@H]4C3)o2)cc1C ZINC000248119505 1092371620 /nfs/dbraw/zinc/37/16/20/1092371620.db2.gz NEROAWMFERKOLA-CDXJDZJCSA-N 0 1 355.482 4.041 10 0 FIAEMN CC(C)c1nc([C@@H]2CCCCN2C(=O)[C@H]2CCCc3sccc32)n[nH]1 ZINC000329540158 1094961618 /nfs/dbraw/zinc/96/16/18/1094961618.db2.gz CUYADEFGRGJEFK-GJZGRUSLSA-N 0 1 358.511 4.163 10 0 FIAEMN Cc1cc2c[nH]nc2c(C(=O)N2CCC[C@H](c3nc(C(C)C)cs3)C2)c1 ZINC000329612848 1095003213 /nfs/dbraw/zinc/00/32/13/1095003213.db2.gz DTRASBMXZZUTCV-AWEZNQCLSA-N 0 1 368.506 4.471 10 0 FIAEMN CC(=O)N1CC[C@H](NCc2ccc([C@H]3C[C@@H]3C)o2)c2ccc(F)cc2C1 ZINC000248657828 1099405908 /nfs/dbraw/zinc/40/59/08/1099405908.db2.gz XOEIXELIZMPNTK-MRFFXTKBSA-N 0 1 356.441 4.125 10 0 FIAEMN C[C@H](CC(=O)N1CCCC[C@H]1c1nnc[nH]1)c1ccccc1C(F)(F)F ZINC000179345031 1101555996 /nfs/dbraw/zinc/55/59/96/1101555996.db2.gz HPVRXXDXQHDLEY-DOMZBBRYSA-N 0 1 366.387 4.071 10 0 FIAEMN COc1ccc(C)cc1[C@@H](C)N[C@@H]1CCN(C(C)=O)Cc2cc(F)ccc21 ZINC000184538901 1101661499 /nfs/dbraw/zinc/66/14/99/1101661499.db2.gz RFXCSCUFMXEGHZ-QVKFZJNVSA-N 0 1 370.468 4.287 10 0 FIAEMN COc1ccc(C)cc1[C@H](C)N[C@@H]1CCN(C(C)=O)Cc2cc(F)ccc21 ZINC000184538915 1101661728 /nfs/dbraw/zinc/66/17/28/1101661728.db2.gz RFXCSCUFMXEGHZ-YCRPNKLZSA-N 0 1 370.468 4.287 10 0 FIAEMN COc1ccc2c(c1)[C@@H](N[C@@H](c1n[nH]c(C)n1)c1ccccc1)CCS2 ZINC000191508680 1101944407 /nfs/dbraw/zinc/94/44/07/1101944407.db2.gz XHPYRWZQPVKOTA-PKOBYXMFSA-N 0 1 366.490 4.038 10 0 FIAEMN CCO[C@H]1C[C@H](N(C)Cc2nnc(-c3ccc(C)cc3)o2)C12CCCC2 ZINC000121145536 1102642210 /nfs/dbraw/zinc/64/22/10/1102642210.db2.gz KIJSRQJFKDWPBS-ROUUACIJSA-N 0 1 355.482 4.215 10 0 FIAEMN C[C@H](Nc1ccc2c(c1)CN(C)C2)C(=O)Nc1ccccc1C(F)(F)F ZINC000194517373 1103071388 /nfs/dbraw/zinc/07/13/88/1103071388.db2.gz MOYCILKNJZTAHN-LBPRGKRZSA-N 0 1 363.383 4.090 10 0 FIAEMN Clc1cc(CN2CCC[C@@H](c3nccs3)C2)c2c(c1)COCO2 ZINC000195354071 1103085084 /nfs/dbraw/zinc/08/50/84/1103085084.db2.gz BHRLFPHHIGEKEH-GFCCVEGCSA-N 0 1 350.871 4.043 10 0 FIAEMN Cc1nc([C@H]2CCCCN2C(=O)C[C@H](C)Cc2ccc(Cl)cc2)n[nH]1 ZINC000328668786 1104529282 /nfs/dbraw/zinc/52/92/82/1104529282.db2.gz DUVZABKUJMRCLP-CXAGYDPISA-N 0 1 360.889 4.089 10 0 FIAEMN CCN[C@H](c1ccc(CC)o1)c1ccc(I)cc1 ZINC000051727826 205184231 /nfs/dbraw/zinc/18/42/31/205184231.db2.gz YNIAPQSHMQINJO-HNNXBMFYSA-N 0 1 355.219 4.146 10 0 FIAEMN Nc1c(Br)cccc1-c1nc2ccc(Br)cc2[nH]1 ZINC000062826635 205293082 /nfs/dbraw/zinc/29/30/82/205293082.db2.gz BVPFOODQSPJIPT-UHFFFAOYSA-N 0 1 367.044 4.337 10 0 FIAEMN Cc1nc([C@H](N[C@H](C)c2ccccc2OC(F)F)c2ccccc2)n[nH]1 ZINC000162531351 568028233 /nfs/dbraw/zinc/02/82/33/568028233.db2.gz XLSKTPDUCZIISY-SJKOYZFVSA-N 0 1 358.392 4.155 10 0 FIAEMN Cc1nc([C@H](N[C@@H](C)c2ccc(-n3ccnc3C)cc2)c2ccccc2)n[nH]1 ZINC000162555853 568038828 /nfs/dbraw/zinc/03/88/28/568038828.db2.gz CQWSOQXFVIZPBY-YCRPNKLZSA-N 0 1 372.476 4.047 10 0 FIAEMN O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2ccc(F)cc2c1O ZINC000015828786 571129917 /nfs/dbraw/zinc/12/99/17/571129917.db2.gz OXGYZMAYPQMGPL-UHFFFAOYSA-N 0 1 372.204 4.219 10 0 FIAEMN O=c1c2cc(F)ccc2[nH]cc1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000015828786 571129924 /nfs/dbraw/zinc/12/99/24/571129924.db2.gz OXGYZMAYPQMGPL-UHFFFAOYSA-N 0 1 372.204 4.219 10 0 FIAEMN O=C(c1cccc2[nH]c(-c3cccs3)nc21)N1CCO[C@@H]2CCCC[C@H]21 ZINC000329830209 1087480757 /nfs/dbraw/zinc/48/07/57/1087480757.db2.gz JRFUZQZQVMZAGY-HZPDHXFCSA-N 0 1 367.474 4.075 10 0 FIAEMN C[C@H](c1nnc(-c2cccc(Cl)c2)o1)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000330142754 1089694399 /nfs/dbraw/zinc/69/43/99/1089694399.db2.gz YLPRKZOLEAMPBI-FRIZHTMISA-N 0 1 361.873 4.078 10 0 FIAEMN C[C@@H]1CC=CC[C@H]1C(=O)N1CCC[C@H](c2n[nH]c(C3CCCCC3)n2)C1 ZINC000408077902 1090376430 /nfs/dbraw/zinc/37/64/30/1090376430.db2.gz DPVJBMHDMJFVAD-BPQIPLTHSA-N 0 1 356.514 4.161 10 0 FIAEMN C[C@@]12CCCN1C[C@@H](c1noc(-c3cc(F)c(Cl)cc3Cl)n1)OC2 ZINC000329616183 1095004557 /nfs/dbraw/zinc/00/45/57/1095004557.db2.gz SJLQSULEJQZNES-BBRMVZONSA-N 0 1 372.227 4.108 10 0 FIAEMN COc1cc([C@H](C)N[C@H](c2ccccc2)[C@H]2CCCO2)cc(OC)c1OC ZINC000246917492 1099378764 /nfs/dbraw/zinc/37/87/64/1099378764.db2.gz GDVXPXNNMWFZOP-RRMPHLOHSA-N 0 1 371.477 4.283 10 0 FIAEMN O[C@H](C[C@H]1CCCCCN1Cc1nnc(-c2ccccc2)o1)c1ccco1 ZINC000247348836 1099390192 /nfs/dbraw/zinc/39/01/92/1099390192.db2.gz GXAXHRHBITTZJI-QZTJIDSGSA-N 0 1 367.449 4.198 10 0 FIAEMN Cc1cccc2nc(CCC(=O)N3CCCCC[C@@H]3c3cccn3C)[nH]c21 ZINC000175271111 1101424567 /nfs/dbraw/zinc/42/45/67/1101424567.db2.gz ZCZORGHJYBONRF-LJQANCHMSA-N 0 1 364.493 4.286 10 0 FIAEMN COc1ccccc1[C@@H]1CCCN1C(=O)CCc1nc2cccc(C)c2[nH]1 ZINC000176177107 1101446708 /nfs/dbraw/zinc/44/67/08/1101446708.db2.gz WPOOSAFTZRNATM-SFHVURJKSA-N 0 1 363.461 4.176 10 0 FIAEMN CC(=O)N1CC[C@@H](N[C@H](C)c2cc(F)cc(F)c2)c2ccc(F)cc2C1 ZINC000184524869 1101659788 /nfs/dbraw/zinc/65/97/88/1101659788.db2.gz ABJRBOWXBYBZCW-MPBGBICISA-N 0 1 362.395 4.248 10 0 FIAEMN CO[C@H]1C[C@H](c2nc(C)no2)N(CC2CCC(c3ccccc3)CC2)C1 ZINC000189247587 1101862930 /nfs/dbraw/zinc/86/29/30/1101862930.db2.gz UTECWXYLGIHBCZ-DXBWTPJFSA-N 0 1 355.482 4.114 10 0 FIAEMN Cc1ccc(NC(=O)N[C@@H]2CCN(Cc3ccccn3)C[C@@H]2C)c(Cl)c1 ZINC000116474911 1102555453 /nfs/dbraw/zinc/55/54/53/1102555453.db2.gz PNZPIOVGDZTYLT-MAUKXSAKSA-N 0 1 372.900 4.076 10 0 FIAEMN Cc1nc([C@@H]2CCCCN2C(=O)[C@@H]2C[C@@H]2c2ccc3ccccc3c2)n[nH]1 ZINC000328661786 1104527098 /nfs/dbraw/zinc/52/70/98/1104527098.db2.gz AINISINZLYPIKI-AQNXPRMDSA-N 0 1 360.461 4.124 10 0 FIAEMN Cc1csc([C@@H]2CCCN([C@H](C)c3nnc(-c4ccccc4)o3)C2)n1 ZINC000249919019 1112491082 /nfs/dbraw/zinc/49/10/82/1112491082.db2.gz YGFQZTKICFZRKS-GDBMZVCRSA-N 0 1 354.479 4.442 10 0 FIAEMN Cc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[N@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000008713925 204339850 /nfs/dbraw/zinc/33/98/50/204339850.db2.gz XHAAIVMGVLNSNM-FPTDNZKUSA-N 0 1 368.477 4.348 10 0 FIAEMN CSc1ccc([C@@H](C)N[C@@H](c2n[nH]c(C)n2)c2ccccc2)cc1F ZINC000162524811 568027506 /nfs/dbraw/zinc/02/75/06/568027506.db2.gz DNUPAOQBSSCBTE-KZULUSFZSA-N 0 1 356.470 4.414 10 0 FIAEMN Cc1nc([C@@H](N[C@H]2CC3(CCC3)Oc3ccccc32)c2ccccc2)n[nH]1 ZINC000162577534 568034850 /nfs/dbraw/zinc/03/48/50/568034850.db2.gz AZAYCCFMMXRGIX-ICSRJNTNSA-N 0 1 360.461 4.239 10 0 FIAEMN Cc1nc([C@@H](N[C@H](C)c2ccc(OC(F)F)cc2)c2ccccc2)n[nH]1 ZINC000162611285 568048130 /nfs/dbraw/zinc/04/81/30/568048130.db2.gz RRTYSLHMJKFAPJ-PXAZEXFGSA-N 0 1 358.392 4.155 10 0 FIAEMN O[C@@H]1CCCC[C@H]1[C@@H]1CCCN1Cc1ccc(Br)cc1F ZINC000228489193 568081169 /nfs/dbraw/zinc/08/11/69/568081169.db2.gz TWPGILKLBRLQMV-BHYGNILZSA-N 0 1 356.279 4.104 10 0 FIAEMN CC(C)(C)c1ccc2cc(-c3nc([C@@H]4CN5CCC[C@@H]5CO4)no3)[nH]c2c1 ZINC000329747408 1087254601 /nfs/dbraw/zinc/25/46/01/1087254601.db2.gz ZIWFRVDPXMGLEA-QAPCUYQASA-N 0 1 366.465 4.051 10 0 FIAEMN CC(C)c1nc([C@@H]2CCCCN2C(=O)[C@@H]2CCCc3sccc32)n[nH]1 ZINC000329540157 1094961405 /nfs/dbraw/zinc/96/14/05/1094961405.db2.gz CUYADEFGRGJEFK-CABCVRRESA-N 0 1 358.511 4.163 10 0 FIAEMN Cc1ccccc1SCC(=O)N1CCCC[C@@H]1c1n[nH]c(C(C)C)n1 ZINC000329610674 1095001854 /nfs/dbraw/zinc/00/18/54/1095001854.db2.gz NUYQKVNMVHRHDU-OAHLLOKOSA-N 0 1 358.511 4.082 10 0 FIAEMN CCc1ccc(-c2nc(C[N@H+]3C[C@@H]4CCC[C@@]4(C(=O)[O-])C3)cs2)cc1 ZINC000262164605 1099699135 /nfs/dbraw/zinc/69/91/35/1099699135.db2.gz OKYYZOBQVCVLQC-OXJNMPFZSA-N 0 1 356.491 4.059 10 0 FIAEMN C[C@H](Nc1ccc2c(c1)CN(C)C2)c1nc(Cc2ccc(Cl)cc2)no1 ZINC000173989979 1101377202 /nfs/dbraw/zinc/37/72/02/1101377202.db2.gz JNTVGAZBZRNNRZ-ZDUSSCGKSA-N 0 1 368.868 4.432 10 0 FIAEMN CC(C)c1ccc(-c2ncc(CN3CCC(n4cncn4)CC3)s2)cc1 ZINC000174837159 1101415553 /nfs/dbraw/zinc/41/55/53/1101415553.db2.gz HBDHABNDCGJDBT-UHFFFAOYSA-N 0 1 367.522 4.362 10 0 FIAEMN C[C@H](CC(=O)N1CCCC[C@H]1c1nnc[nH]1)c1ccc(C(F)(F)F)cc1 ZINC000179343826 1101555543 /nfs/dbraw/zinc/55/55/43/1101555543.db2.gz FWUPLBKOPWWBFP-DOMZBBRYSA-N 0 1 366.387 4.071 10 0 FIAEMN C[C@H](CC(=O)N1CCCC[C@@H]1c1nnc[nH]1)c1ccccc1C(F)(F)F ZINC000179345010 1101555778 /nfs/dbraw/zinc/55/57/78/1101555778.db2.gz HPVRXXDXQHDLEY-IUODEOHRSA-N 0 1 366.387 4.071 10 0 FIAEMN C[C@@H](NCc1cc(Cl)cc2c1OCOC2)c1ccccc1-n1cccn1 ZINC000183171756 1101621464 /nfs/dbraw/zinc/62/14/64/1101621464.db2.gz RHIHILFJLRBIPM-CQSZACIVSA-N 0 1 369.852 4.243 10 0 FIAEMN CC(=O)N1CC[C@H](N[C@@H](C)c2ccc(F)cc2F)c2ccc(F)cc2C1 ZINC000184528832 1101659194 /nfs/dbraw/zinc/65/91/94/1101659194.db2.gz OLPLUOYGOPRUJB-YUNKPMOVSA-N 0 1 362.395 4.248 10 0 FIAEMN COc1ccsc1[C@H](C)N[C@H]1CCN(C(C)=O)Cc2cc(F)ccc21 ZINC000186290277 1101762646 /nfs/dbraw/zinc/76/26/46/1101762646.db2.gz NMDWACPVXGYUAF-SJCJKPOMSA-N 0 1 362.470 4.040 10 0 FIAEMN CC(=O)N1CC[C@@H](N[C@@H](C)c2cnn(C(C)C)c2C)c2ccc(F)cc2C1 ZINC000191503504 1101944485 /nfs/dbraw/zinc/94/44/85/1101944485.db2.gz JRBWNNHCILXPOT-LHSJRXKWSA-N 0 1 372.488 4.056 10 0 FIAEMN C[C@H](Nc1ccc2c(c1)CN(C)C2)C(=O)Nc1ccc(Cl)cc1Cl ZINC000194519583 1103072995 /nfs/dbraw/zinc/07/29/95/1103072995.db2.gz BUGNIYKNXHMSEH-NSHDSACASA-N 0 1 364.276 4.378 10 0 FIAEMN Cc1ccc(Cl)c(NC(=O)N[C@H]2CCN(Cc3ccccn3)C[C@@H]2C)c1 ZINC000120748726 1110280565 /nfs/dbraw/zinc/28/05/65/1110280565.db2.gz ZXFQZSWTTVEICF-YJBOKZPZSA-N 0 1 372.900 4.076 10 0 FIAEMN Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)c1c(O)cc(Cl)cc1Cl ZINC000175223068 1119341948 /nfs/dbraw/zinc/34/19/48/1119341948.db2.gz GFPRMUZIPGYVOT-CYBMUJFWSA-N 0 1 368.264 4.027 10 0 FIAEMN Cc1n[nH]c(SC(=Cc2cccs2)C(=O)Nc2ccc(C)cc2)n1 ZINC000048513065 205163947 /nfs/dbraw/zinc/16/39/47/205163947.db2.gz WYEFDKBGCSONCL-XNTDXEJSSA-N 0 1 356.476 4.255 10 0 FIAEMN Cc1nc(SC(=Cc2cccs2)C(=O)Nc2ccc(C)cc2)n[nH]1 ZINC000048513065 205163951 /nfs/dbraw/zinc/16/39/51/205163951.db2.gz WYEFDKBGCSONCL-XNTDXEJSSA-N 0 1 356.476 4.255 10 0 FIAEMN CC(C)[C@H](O)c1ccc2c(c1)CN(Cc1c[nH]c3ccccc13)CCO2 ZINC000055042267 205204971 /nfs/dbraw/zinc/20/49/71/205204971.db2.gz YFPRNWDRBWOCJP-QFIPXVFZSA-N 0 1 350.462 4.252 10 0 FIAEMN Cc1cccc(C)c1Oc1ncccc1CNCc1ccc2nonc2c1 ZINC000055099745 205207557 /nfs/dbraw/zinc/20/75/57/205207557.db2.gz QVLIFGNRBKXGRX-UHFFFAOYSA-N 0 1 360.417 4.317 10 0 FIAEMN Ic1ccc(CNCc2cccc3ccccc32)o1 ZINC000052060639 206161604 /nfs/dbraw/zinc/16/16/04/206161604.db2.gz MVLKUWRBPBGYHM-UHFFFAOYSA-N 0 1 363.198 4.327 10 0 FIAEMN O[C@@H]1CCCC[C@@H]1[C@@H]1CCCN1Cc1cc(Br)ccc1F ZINC000228488032 568079756 /nfs/dbraw/zinc/07/97/56/568079756.db2.gz QPBVNDJAFFQDLE-HYVNUMGLSA-N 0 1 356.279 4.104 10 0 FIAEMN COc1cc(Br)cc(CNCc2ccc(C)cc2)c1OC ZINC000020933879 570927355 /nfs/dbraw/zinc/92/73/55/570927355.db2.gz XJMICQQFFLCTLT-UHFFFAOYSA-N 0 1 350.256 4.065 10 0 FIAEMN CC[C@H](O)C[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035840477 571148870 /nfs/dbraw/zinc/14/88/70/571148870.db2.gz WCQYEMOVOATYRT-QHCPKHFHSA-N 0 1 366.480 4.449 10 0 FIAEMN CC[C@H](NC(=O)NC1CCN([C@@H](C)c2ccncc2)CC1)c1cccs1 ZINC000152046566 1084532257 /nfs/dbraw/zinc/53/22/57/1084532257.db2.gz YVWJTMVFFIZGQF-YJBOKZPZSA-N 0 1 372.538 4.119 10 0 FIAEMN Cc1cc(Cl)c(NC(=O)N2CCCC[C@@H]2c2nnc[nH]2)cc1Cl ZINC000183337320 1088989589 /nfs/dbraw/zinc/98/95/89/1088989589.db2.gz QCVKQFDCDRWTGS-CYBMUJFWSA-N 0 1 354.241 4.179 10 0 FIAEMN Cc1cccc2nc(CCC(=O)N3CCCC[C@H]3c3nccs3)[nH]c21 ZINC000176222038 1101449194 /nfs/dbraw/zinc/44/91/94/1101449194.db2.gz DIBNQUTUCXLKLX-HNNXBMFYSA-N 0 1 354.479 4.014 10 0 FIAEMN CC[C@@H](NCc1cccnc1-n1cncn1)c1ccc(Cl)cc1Cl ZINC000178054629 1101515330 /nfs/dbraw/zinc/51/53/30/1101515330.db2.gz LJIYLHROUGSQSW-MRXNPFEDSA-N 0 1 362.264 4.210 10 0 FIAEMN O=C(Nc1ccccc1Cc1ccccc1)N1CCCC[C@H]1c1nnc[nH]1 ZINC000183062226 1101625591 /nfs/dbraw/zinc/62/55/91/1101625591.db2.gz ZUNUSMLDXNYLLD-IBGZPJMESA-N 0 1 361.449 4.155 10 0 FIAEMN CC(=O)N1CC[C@H](N[C@@H](C)c2cccc(F)c2F)c2ccc(F)cc2C1 ZINC000184513973 1101657750 /nfs/dbraw/zinc/65/77/50/1101657750.db2.gz UCCUMNYJGUJMSX-BUXKBTBVSA-N 0 1 362.395 4.248 10 0 FIAEMN CCOc1c(OC)cc(CN[C@H]2CCOc3c(C)cccc32)cc1OC ZINC000188948143 1101852691 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