smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)Cc1cccc(O[C@H]2c3ccccc3CSc3ccccc32)c1 ZINC000000702114 568097530 /nfs/dbraw/zinc/09/75/30/568097530.db2.gz RQMBOZUGIULBJJ-QHCPKHFHSA-N 0 3 361.510 5.522 50 10 FKCAHN CN(C)Cc1cccc(O[C@@H]2c3ccccc3CSc3ccccc32)c1 ZINC000000702115 568097563 /nfs/dbraw/zinc/09/75/63/568097563.db2.gz RQMBOZUGIULBJJ-HSZRJFAPSA-N 0 3 361.510 5.522 50 10 FKCAHN [O-]c1ccc2ccccc2c1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000001100811 210317079 /nfs/dbraw/zinc/31/70/79/210317079.db2.gz ZNOUJAYGYAPHSK-UHFFFAOYSA-N 0 3 353.465 5.748 50 10 FKCAHN CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc([O-])c(C[NH+]2CCCC2)c1 ZINC000001758548 571168329 /nfs/dbraw/zinc/16/83/29/571168329.db2.gz BNOMEMSSKXGONB-GOTSBHOMSA-N 0 3 367.533 5.684 50 10 FKCAHN CC[C@@H](c1ccc([O-])c(C[NH+]2CCCC2)c1)[C@H](CC)c1ccc(OC)cc1 ZINC000001758549 571168379 /nfs/dbraw/zinc/16/83/79/571168379.db2.gz BNOMEMSSKXGONB-PKTZIBPZSA-N 0 3 367.533 5.684 50 10 FKCAHN CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc([O-])c(C[NH+]2CCCC2)c1 ZINC000001758550 571168437 /nfs/dbraw/zinc/16/84/37/571168437.db2.gz BNOMEMSSKXGONB-XZOQPEGZSA-N 0 3 367.533 5.684 50 10 FKCAHN CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc([O-])c(C[NH+]2CCCC2)c1 ZINC000001758552 571168406 /nfs/dbraw/zinc/16/84/06/571168406.db2.gz BNOMEMSSKXGONB-DHIUTWEWSA-N 0 3 367.533 5.684 50 10 FKCAHN CC(C)(C)[NH2+]Cc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1[O-] ZINC000001912685 204022481 /nfs/dbraw/zinc/02/24/81/204022481.db2.gz ZVMMVSSEAMUNGI-UHFFFAOYSA-N 0 3 355.869 5.226 50 10 in-vivo FKCAHN C[C@H]([NH2+][C@@H](c1ccccc1)c1c([O-])ccc2ccccc21)c1ccccc1 ZINC000002184557 204028037 /nfs/dbraw/zinc/02/80/37/204028037.db2.gz NOTRXRCAHRCVII-BVZFJXPGSA-N 0 3 353.465 5.986 50 10 FKCAHN [O-]c1ccccc1[C@H]1[NH2+]C[C@H](c2ccccc2Cl)c2c3ccccc3[nH]c21 ZINC000003293341 204088919 /nfs/dbraw/zinc/08/89/19/204088919.db2.gz UBCQQVGTOQAIHQ-VGOFRKELSA-N 0 3 374.871 5.351 50 10 FKCAHN [O-]c1ccccc1[C@@H]1[NH2+]C[C@H](c2ccccc2Cl)c2c3ccccc3[nH]c21 ZINC000003293344 210462840 /nfs/dbraw/zinc/46/28/40/210462840.db2.gz UBCQQVGTOQAIHQ-VGSWGCGISA-N 0 3 374.871 5.351 50 10 FKCAHN Cc1ccc(Nc2c3ccccc3nc3ccccc32)c(Br)c1 ZINC000003892249 204113265 /nfs/dbraw/zinc/11/32/65/204113265.db2.gz BXCQQOBEETUIQA-UHFFFAOYSA-N 0 3 363.258 6.203 50 10 FKCAHN COc1cc(Nc2c3ccccc3nc3ccccc32)cc(OC)c1OC ZINC000004168512 570579996 /nfs/dbraw/zinc/57/99/96/570579996.db2.gz USPZQLNIMWQTEE-UHFFFAOYSA-N 0 3 360.413 5.157 50 10 FKCAHN Cc1ccc(C(C)C)c(O)c1CN(Cc1ccccc1)Cc1ccccc1 ZINC000004180481 571356551 /nfs/dbraw/zinc/35/65/51/571356551.db2.gz RDZHYEJPPUNLKJ-UHFFFAOYSA-N 0 3 359.513 6.026 50 10 FKCAHN CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(C)cc2)CCO1 ZINC000004316709 204132821 /nfs/dbraw/zinc/13/28/21/204132821.db2.gz AZZXQPIFKYDBCE-RPWUZVMVSA-N 0 3 367.533 5.097 50 10 FKCAHN CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(C)cc2)CCO1 ZINC000004316720 570584859 /nfs/dbraw/zinc/58/48/59/570584859.db2.gz AZZXQPIFKYDBCE-ZEQRLZLVSA-N 0 3 367.533 5.097 50 10 FKCAHN CC[C@]1(C)C[C@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(C)cc2)CCO1 ZINC000004316728 570584928 /nfs/dbraw/zinc/58/49/28/570584928.db2.gz AZZXQPIFKYDBCE-DNQXCXABSA-N 0 3 367.533 5.097 50 10 FKCAHN CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(C)cc2)CCO1 ZINC000004316733 570584706 /nfs/dbraw/zinc/58/47/06/570584706.db2.gz AZZXQPIFKYDBCE-BJKOFHAPSA-N 0 3 367.533 5.097 50 10 FKCAHN Cc1c(C(C)C)ccc([O-])c1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004503325 570802809 /nfs/dbraw/zinc/80/28/09/570802809.db2.gz UBQCRGWJZBTJAS-UHFFFAOYSA-N 0 3 359.513 6.026 50 10 FKCAHN Fc1cc(Br)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000004588006 570854699 /nfs/dbraw/zinc/85/46/99/570854699.db2.gz YQUFKWQKYACDNQ-UHFFFAOYSA-N 0 3 367.221 6.033 50 10 FKCAHN Cn1c([N-][NH+]=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)nc2ccccc21 ZINC000004725915 204159622 /nfs/dbraw/zinc/15/96/22/204159622.db2.gz LJKLNNOASPAMGJ-OCOZRVBESA-N 0 3 364.493 6.289 50 10 FKCAHN CC(C)(C)c1cc(CN2CCc3ccccc3C2)c(O)c(C(C)(C)C)c1 ZINC000004987519 570616118 /nfs/dbraw/zinc/61/61/18/570616118.db2.gz BCTZXPGBQFHLRF-UHFFFAOYSA-N 0 3 351.534 5.546 50 10 FKCAHN CN(C)Cc1ccc(O[C@@H]2c3ccccc3CSc3ccccc32)cc1 ZINC000005524978 570666753 /nfs/dbraw/zinc/66/67/53/570666753.db2.gz UVGGSRLBJYZIPX-HSZRJFAPSA-N 0 3 361.510 5.522 50 10 FKCAHN CN(C)Cc1ccc(O[C@H]2c3ccccc3CSc3ccccc32)cc1 ZINC000005524980 570666901 /nfs/dbraw/zinc/66/69/01/570666901.db2.gz UVGGSRLBJYZIPX-QHCPKHFHSA-N 0 3 361.510 5.522 50 10 FKCAHN C[C@@H]([NH2+][C@@H](c1ccccc1)c1c([O-])ccc2ccccc21)c1ccccc1 ZINC000006166714 571139251 /nfs/dbraw/zinc/13/92/51/571139251.db2.gz NOTRXRCAHRCVII-CJAUYULYSA-N 0 3 353.465 5.986 50 10 FKCAHN C[C@H]([NH2+][C@H](c1ccccc1)c1c([O-])ccc2ccccc21)c1ccccc1 ZINC000006175521 571140389 /nfs/dbraw/zinc/14/03/89/571140389.db2.gz NOTRXRCAHRCVII-AVRWGWEMSA-N 0 3 353.465 5.986 50 10 FKCAHN C[C@@H]([NH2+][C@H](c1ccccc1)c1c([O-])ccc2ccccc21)c1ccccc1 ZINC000006176275 571140133 /nfs/dbraw/zinc/14/01/33/571140133.db2.gz NOTRXRCAHRCVII-IQGLISFBSA-N 0 3 353.465 5.986 50 10 FKCAHN CCCCOC(=O)c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000006997383 206206834 /nfs/dbraw/zinc/20/68/34/206206834.db2.gz VYBJHJOINUUNKK-UHFFFAOYSA-N 0 3 370.452 6.089 50 10 FKCAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000007091982 204289602 /nfs/dbraw/zinc/28/96/02/204289602.db2.gz VYCPBPKHGMDUHT-LJQANCHMSA-N 0 3 360.482 5.492 50 10 FKCAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000007091982 204289599 /nfs/dbraw/zinc/28/95/99/204289599.db2.gz VYCPBPKHGMDUHT-LJQANCHMSA-N 0 3 360.482 5.492 50 10 FKCAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000007091985 571260788 /nfs/dbraw/zinc/26/07/88/571260788.db2.gz VYCPBPKHGMDUHT-IBGZPJMESA-N 0 3 360.482 5.492 50 10 FKCAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000007091985 571260787 /nfs/dbraw/zinc/26/07/87/571260787.db2.gz VYCPBPKHGMDUHT-IBGZPJMESA-N 0 3 360.482 5.492 50 10 FKCAHN C[N@@H+](Cc1ccc(Br)s1)Cc1c([O-])ccc2ccccc21 ZINC000008040357 571358634 /nfs/dbraw/zinc/35/86/34/571358634.db2.gz LJYJOXHMIYYDBV-UHFFFAOYSA-N 0 3 362.292 5.001 50 10 FKCAHN C[N@H+](Cc1ccc(Br)s1)Cc1c([O-])ccc2ccccc21 ZINC000008040357 571358633 /nfs/dbraw/zinc/35/86/33/571358633.db2.gz LJYJOXHMIYYDBV-UHFFFAOYSA-N 0 3 362.292 5.001 50 10 FKCAHN c1sc(Nc2c3ccccc3nc3ccccc32)nc1-c1ccccc1 ZINC000009360043 204365003 /nfs/dbraw/zinc/36/50/03/204365003.db2.gz XIHSGUIFABXCNK-UHFFFAOYSA-N 0 3 353.450 6.255 50 10 FKCAHN C[C@@H]1CCCC[N@H+]1Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1[O-] ZINC000011913338 207329722 /nfs/dbraw/zinc/32/97/22/207329722.db2.gz YUVFHXMHAVVPMS-OAHLLOKOSA-N 0 3 366.892 5.635 50 10 FKCAHN C[C@@H]1CCCC[N@@H+]1Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1[O-] ZINC000011913338 207329717 /nfs/dbraw/zinc/32/97/17/207329717.db2.gz YUVFHXMHAVVPMS-OAHLLOKOSA-N 0 3 366.892 5.635 50 10 FKCAHN C[C@H]1CCCC[N@H+]1Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1[O-] ZINC000011913339 570711298 /nfs/dbraw/zinc/71/12/98/570711298.db2.gz YUVFHXMHAVVPMS-HNNXBMFYSA-N 0 3 366.892 5.635 50 10 FKCAHN C[C@H]1CCCC[N@@H+]1Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1[O-] ZINC000011913339 570711294 /nfs/dbraw/zinc/71/12/94/570711294.db2.gz YUVFHXMHAVVPMS-HNNXBMFYSA-N 0 3 366.892 5.635 50 10 FKCAHN [O-]c1ccc(-c2ccccc2)cc1C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000012213737 570727969 /nfs/dbraw/zinc/72/79/69/570727969.db2.gz CKNCMGNXLGAVNT-UHFFFAOYSA-N 0 3 359.444 5.488 50 10 FKCAHN [O-]c1ccc(-c2ccccc2)cc1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000012213737 570727968 /nfs/dbraw/zinc/72/79/68/570727968.db2.gz CKNCMGNXLGAVNT-UHFFFAOYSA-N 0 3 359.444 5.488 50 10 FKCAHN C[C@@H]([NH2+]Cc1cc(-c2ccc(F)cc2)ccc1[O-])c1cccc2ccccc21 ZINC000012513249 207384415 /nfs/dbraw/zinc/38/44/15/207384415.db2.gz BXXDFYGLOUVLEC-QGZVFWFLSA-N 0 3 371.455 6.202 50 10 FKCAHN C[C@H]([NH2+]Cc1cc(-c2ccc(F)cc2)ccc1[O-])c1cccc2ccccc21 ZINC000012513254 570749104 /nfs/dbraw/zinc/74/91/04/570749104.db2.gz BXXDFYGLOUVLEC-KRWDZBQOSA-N 0 3 371.455 6.202 50 10 FKCAHN C[N@@H+](Cc1cccs1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000014125203 570516804 /nfs/dbraw/zinc/51/68/04/570516804.db2.gz KVLNJXZXHDMBFC-UHFFFAOYSA-N 0 3 362.292 5.001 50 10 FKCAHN C[N@H+](Cc1cccs1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000014125203 570516800 /nfs/dbraw/zinc/51/68/00/570516800.db2.gz KVLNJXZXHDMBFC-UHFFFAOYSA-N 0 3 362.292 5.001 50 10 FKCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[NH2+]Cc1cccc2ccccc21 ZINC000014998895 211113006 /nfs/dbraw/zinc/11/30/06/211113006.db2.gz UONLOKWTZDIXAZ-UHFFFAOYSA-N 0 3 357.428 5.641 50 10 FKCAHN Cc1ccc(CN(Cc2ccccc2)Cc2ccccc2)c(O)c1C(C)C ZINC000020357345 524419817 /nfs/dbraw/zinc/41/98/17/524419817.db2.gz RZPNVLKSNONMIZ-UHFFFAOYSA-N 0 3 359.513 6.026 50 10 FKCAHN CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000029329346 571342326 /nfs/dbraw/zinc/34/23/26/571342326.db2.gz IGUQEQPYIKLRQU-UHFFFAOYSA-N 0 3 372.428 5.352 50 10 FKCAHN O=C(c1ccccc1)c1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000032290210 263393122 /nfs/dbraw/zinc/39/31/22/263393122.db2.gz BFKBPUPIWVEPGH-UHFFFAOYSA-N 0 3 374.443 6.363 50 10 FKCAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@@H]2c2ccccc2Cl)c1 ZINC000036347412 205010620 /nfs/dbraw/zinc/01/06/20/205010620.db2.gz KBURPJWQRWUELV-QFIPXVFZSA-N 0 3 366.892 5.151 50 10 FKCAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@H]2c2ccccc2Cl)c1 ZINC000036347413 571248495 /nfs/dbraw/zinc/24/84/95/571248495.db2.gz KBURPJWQRWUELV-JOCHJYFZSA-N 0 3 366.892 5.151 50 10 FKCAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@@H]2c2ccc(Cl)cc2)c1 ZINC000036347466 571248498 /nfs/dbraw/zinc/24/84/98/571248498.db2.gz BXVPCZBSMXKSPA-QFIPXVFZSA-N 0 3 366.892 5.151 50 10 FKCAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@H]2c2ccc(Cl)cc2)c1 ZINC000036347467 205010023 /nfs/dbraw/zinc/01/00/23/205010023.db2.gz BXVPCZBSMXKSPA-JOCHJYFZSA-N 0 3 366.892 5.151 50 10 FKCAHN CC(C)c1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[O-])cc1 ZINC000036348037 208154506 /nfs/dbraw/zinc/15/45/06/208154506.db2.gz CZYLGFWXRVEAKK-XMMPIXPASA-N 0 3 360.501 5.312 50 10 FKCAHN CC(C)c1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[O-])cc1 ZINC000036348037 208154498 /nfs/dbraw/zinc/15/44/98/208154498.db2.gz CZYLGFWXRVEAKK-XMMPIXPASA-N 0 3 360.501 5.312 50 10 FKCAHN CC(C)c1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[O-])cc1 ZINC000036348038 571249080 /nfs/dbraw/zinc/24/90/80/571249080.db2.gz CZYLGFWXRVEAKK-DEOSSOPVSA-N 0 3 360.501 5.312 50 10 FKCAHN CC(C)c1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[O-])cc1 ZINC000036348038 571249079 /nfs/dbraw/zinc/24/90/79/571249079.db2.gz CZYLGFWXRVEAKK-DEOSSOPVSA-N 0 3 360.501 5.312 50 10 FKCAHN CCc1ccccc1[C@@H]1c2cccn2CCC[N@@H+]1Cc1cc(C)ccc1[O-] ZINC000036348586 571248975 /nfs/dbraw/zinc/24/89/75/571248975.db2.gz BEYZOCUZNUHNCI-XMMPIXPASA-N 0 3 360.501 5.060 50 10 FKCAHN CCc1ccccc1[C@@H]1c2cccn2CCC[N@H+]1Cc1cc(C)ccc1[O-] ZINC000036348586 571248973 /nfs/dbraw/zinc/24/89/73/571248973.db2.gz BEYZOCUZNUHNCI-XMMPIXPASA-N 0 3 360.501 5.060 50 10 FKCAHN CCc1ccccc1[C@H]1c2cccn2CCC[N@@H+]1Cc1cc(C)ccc1[O-] ZINC000036348587 571249106 /nfs/dbraw/zinc/24/91/06/571249106.db2.gz BEYZOCUZNUHNCI-DEOSSOPVSA-N 0 3 360.501 5.060 50 10 FKCAHN CCc1ccccc1[C@H]1c2cccn2CCC[N@H+]1Cc1cc(C)ccc1[O-] ZINC000036348587 571249105 /nfs/dbraw/zinc/24/91/05/571249105.db2.gz BEYZOCUZNUHNCI-DEOSSOPVSA-N 0 3 360.501 5.060 50 10 FKCAHN Cc1ccc([O-])c(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(C)c(C)c2)c1 ZINC000037523539 205028452 /nfs/dbraw/zinc/02/84/52/205028452.db2.gz IDPSQOUAIYWVAZ-DEOSSOPVSA-N 0 3 360.501 5.114 50 10 FKCAHN Cc1ccc([O-])c(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(C)c(C)c2)c1 ZINC000037523539 205028449 /nfs/dbraw/zinc/02/84/49/205028449.db2.gz IDPSQOUAIYWVAZ-DEOSSOPVSA-N 0 3 360.501 5.114 50 10 FKCAHN Cc1ccc([O-])c(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(C)c(C)c2)c1 ZINC000037523540 205028483 /nfs/dbraw/zinc/02/84/83/205028483.db2.gz IDPSQOUAIYWVAZ-XMMPIXPASA-N 0 3 360.501 5.114 50 10 FKCAHN Cc1ccc([O-])c(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(C)c(C)c2)c1 ZINC000037523540 205028481 /nfs/dbraw/zinc/02/84/81/205028481.db2.gz IDPSQOUAIYWVAZ-XMMPIXPASA-N 0 3 360.501 5.114 50 10 FKCAHN [O-]c1ccccc1[C@H]1[NH2+]C[C@@H](c2ccccc2Cl)c2c3ccccc3[nH]c21 ZINC000039361351 208212708 /nfs/dbraw/zinc/21/27/08/208212708.db2.gz UBCQQVGTOQAIHQ-HTAPYJJXSA-N 0 3 374.871 5.351 50 10 FKCAHN [O-]c1ccccc1[C@@H]1[NH2+]C[C@@H](c2ccccc2Cl)c2c3ccccc3[nH]c21 ZINC000039361352 208210017 /nfs/dbraw/zinc/21/00/17/208210017.db2.gz UBCQQVGTOQAIHQ-JTSKRJEESA-N 0 3 374.871 5.351 50 10 FKCAHN Cc1ccc(C(=O)C2CCN(Cc3cc(C(C)C)c(C)cc3O)CC2)cc1 ZINC000059580022 571135336 /nfs/dbraw/zinc/13/53/36/571135336.db2.gz YJHBVCYALLXWGQ-UHFFFAOYSA-N 0 3 365.517 5.227 50 10 FKCAHN [O-]c1ccccc1[C@H](c1ccccc1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000095944185 209087802 /nfs/dbraw/zinc/08/78/02/209087802.db2.gz FJJUESQYFXOZLI-VWLOTQADSA-N 0 3 357.497 5.436 50 10 FKCAHN [O-]c1ccccc1[C@@H](c1ccccc1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000095944186 571332436 /nfs/dbraw/zinc/33/24/36/571332436.db2.gz FJJUESQYFXOZLI-RUZDIDTESA-N 0 3 357.497 5.436 50 10 FKCAHN CC1=C(N=Nc2ccccc2)C[C@H](c2ccccc2)N(Cc2ccccc2)C1 ZINC000252627977 571289177 /nfs/dbraw/zinc/28/91/77/571289177.db2.gz SFIAKTNOAHDQME-RUZDIDTESA-N 0 3 367.496 6.692 50 10 FKCAHN CC1=C(N=Nc2ccccc2)C[C@@H](c2ccccc2)N(Cc2ccccc2)C1 ZINC000252627978 571289210 /nfs/dbraw/zinc/28/92/10/571289210.db2.gz SFIAKTNOAHDQME-VWLOTQADSA-N 0 3 367.496 6.692 50 10 FKCAHN