Added 302 molecules from epoch 17419 for O15379

O15379_molecules.csv

@@ -25104,3 +25104,305 @@ rxn:3:64509:8620:65834,CCCC(CCC)NC(=O)c1cncc(-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,
 rxn:3:8607:59852:120322,CN(C)C(c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4(CS(=O)(=O)F)CC4)C3)C2)nn1)C1CC1,HSBQYWLEGZYGGR-RVEPMOMFSA-N
 rxn:3:8620:59842:127108,CCS(=O)(=O)CC(C)(C)CNC(=O)[C@H]1CC=C[C@H](n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,LAFOKVCGBXXLAM-OALUTQOASA-N
 rxn:3:8620:59842:128822,CN(C)C1(c2cn([C@H]3C=CC[C@H](C(=O)NCCOC4CCS(=O)(=O)C4)C3)nn2)CCC(F)(F)CC1,DBDYEFUKRAODPO-ADUPEVMXSA-N
+rxn:2:100135:149807,CC(C)C(NC(C)(C)CCN(C)C1CCN(C)CC1)c1ccc(-c2nc3nc[nH]c3c(=O)[nH]2)cc1,QNTPOKDAFLWHAQ-UHFFFAOYSA-N
+rxn:2:100260:113527,CCC(NCc1ccnc(N2CCC(N(C)C)CC2)n1)C(c1ccc2c(c1)OCCO2)C(C)C,YDPXNHYOHJWERX-UHFFFAOYSA-N
+rxn:2:100417:139138,C[C@H](NC1CC2CCC1(CS(=O)(=O)[O-])C2(C)C)C12CC3CC(CC(C3)C1)C2,KYBSHYVCXSTJOZ-KFOSKAPUSA-M
+rxn:2:101165:164411,CCC[C@H]1CC[C@H](c2ccc(C(C)NC3CC(C(c4ccc5[nH]cnc5c4)N(C)C)C3)cc2)CC1,QBVUJDAQRUPLOZ-IETSDWMVSA-N
+rxn:2:101539:139138,CC(C)C1CC(NC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)CCS1,ZLMAQNVKYMQNLJ-UHFFFAOYSA-M
+rxn:2:101829:139138,CN1CCC(Oc2cccc(CNC3CC4CCC3(CS(=O)(=O)[O-])C4(C)C)c2)CC1,QTKRNAOFZHVYNR-UHFFFAOYSA-M
+rxn:2:102125:103666,CC(C)CSC(=N)C(F)(F)c1cncc(C(C)NCCn2nc3c(cc2=O)CN(C)CC3)c1,GRRLDABIBVVLDB-UHFFFAOYSA-N
+rxn:2:102544:144270,CC(=O)c1cccc(C2C(CSC(C)Nc3n[nH]cc3N(C)CC(C)(C)C)C2(F)F)n1,GFODEMUVGKINLD-UHFFFAOYSA-N
+rxn:2:102560:105477,CC(Cc1ncn2c1CC(N(C)C)CC2)NC(c1cccc(CN2CCSCC2)c1)C1CC1,UKOLDKZILQDTAE-UHFFFAOYSA-N
+rxn:2:103638:128132,CC1CCC(Nc2cncc(OS(=O)(=O)F)c2)C(CN(C)C(C)C2CC2)C1,LJXSDHYKQHJGNU-UHFFFAOYSA-N
+rxn:2:104086:164055,COCCn1cc(-c2ncc(C(C)NCC3(C)CC(N(C)C)CC(C)(C)C3)s2)ccc1=O,FASGAIMWAJTZFP-UHFFFAOYSA-N
+rxn:2:104835:159310,CCOCC1(CNC(c2ccc(-c3cnn(C4CCOCC4)c3)cc2)C2CC2)CC2(CC2)C1,XVWMVACVUIIRCQ-UHFFFAOYSA-N
+rxn:2:104835:165158,CCOCC1(CNC2CCc3ccc(-c4ccn(C5CCCCO5)n4)cc32)CC2(CC2)C1,VEWJQBAFARLLLE-UHFFFAOYSA-N
+rxn:2:104835:171651,CCOCC1(CNC2CCC(n3cc(-c4cccc5c4CCCC5)cn3)CC2)CC2(CC2)C1,HCCWKLMMJYOVNB-UHFFFAOYSA-N
+rxn:2:104835:172835,CCOCC1(CNC2CCCc3ccc(-c4ccnn4C4CCCC4)cc32)CC2(CC2)C1,NFJBGFOVRBFODM-UHFFFAOYSA-N
+rxn:2:104835:75038,CCOCC1(CNC(c2cccnc2)C2CCN(C)CC2)CC2(CC2)C1,SQNUEEBCQXWDON-UHFFFAOYSA-N
+rxn:2:104864:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCC(c1ccco1)N(C)C1CCCN(C)C1,VEFSRPCFZNDULR-UHFFFAOYSA-N
+rxn:2:105143:82094,CCCn1nc2c(c1CNC(c1cccc(CN3CCN(C)CC3)c1)C1CC1)CN(C)CC2,SQTHHWYQPSFWNI-UHFFFAOYSA-N
+rxn:2:105408:130760,CC(CCCN1CCCCCC1)NCC1(C(c2ccc[nH]2)N(C)C)CC1,SCOKVWRPYMPZAS-UHFFFAOYSA-N
+rxn:2:105420:114270,CCC(Nc1ncccc1OCCC(C)C)C1CCN(CC(C)C)CC1,QXUSXEKIZFWENN-UHFFFAOYSA-N
+rxn:2:105427:138759,CCN1CCC(COc2ncc(NC(c3ccc4c(c3)OCO4)C(C)N(C)CC)cn2)CC1,KQBDTARVHYSMAB-UHFFFAOYSA-N
+rxn:2:105477:120275,CC(Cc1ncn2c1CC(N(C)C)CC2)NC(c1ccc(CN2CCSCC2)cc1)C1CC1,SDLQNSJEEAMHPV-UHFFFAOYSA-N
+rxn:2:105477:87172,CC(Cc1ncn2c1CC(N(C)C)CC2)NC(CN(C)C1CCN(C)CC1)c1cccn1C,RZHFYNWKOLKZCN-UHFFFAOYSA-N
+rxn:2:105485:130197,CCC(NCc1ccc(N2CCC(N(C)C)CC2)cc1)c1ccc(N2CCN(C)CC2)nc1C,KDWPQIMDQVXEEO-UHFFFAOYSA-N
+rxn:2:105755:126170,CCCC(C(Nc1cc(C)cnc1OCC1CC1)c1ccc2c(c1)CCC2)N1CCCC1,VQLJBPTVIBTKAT-UHFFFAOYSA-N
+rxn:2:105755:171582,CCCC(C(Nc1cc(C)cnc1OCC1CC1)c1ccc2c(c1)CCCC2)N1CCCC1,VYQGZFDNBXYGCJ-UHFFFAOYSA-N
+rxn:2:105800:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3cc(=O)[nH]n3C(C)C3CCCOC3)C2(F)F)nc1,NYXKRCHMAAEDGN-UHFFFAOYSA-N
+rxn:2:105929:169615,CCCCSC(=N)C(F)(F)c1ccc2c(c1)C(Nc1cnn(C(C)C)c(=O)c1OC)CC2,JXGNIWXAOPPBTO-UHFFFAOYSA-N
+rxn:2:106445:144782,CCN1CCC(CNC(C)c2sc(-c3ccnc(OC4CC4)c3)nc2C)(N(C)C)CC1,DYSDWSMVQNMODS-UHFFFAOYSA-N
+rxn:2:106941:152050,CCCC1(c2nc(=O)nc(NC(C)SCCC#Cc3ccc(C(=O)C(C)C)cc3)[nH]2)CC1,YNQNUNGOQJNYSK-UHFFFAOYSA-N
+rxn:2:107523:150630,CCC1(CC)OC(CC)(CC)C1NC(C)c1cc(-c2cc(OC)ccc2OC)n[nH]c1=O,JDIRAYRSJMPHSF-UHFFFAOYSA-N
+rxn:2:107980:151596,CC(CCCCn1c(=O)c2ncn(C)c2n(C)c1=O)Nc1c(C2CCC2)cnn1C(C)C1CC1(F)F,IKRLPYUZMYLSFY-UHFFFAOYSA-N
+rxn:2:108479:143784,CCC(NCc1nccc(N2CCC(N(C)C)CC2)n1)c1ccc2oc(=O)c(=O)n(OCC(C)C)c2c1,VKAMUSPRPCPWDQ-UHFFFAOYSA-N
+rxn:2:108479:155396,CC(=O)c1ccc(C2C(CSC(C)NCc3nccc(N4CCC(N(C)C)CC4)n3)C2(F)F)nc1,CGDDORJXDCESNR-UHFFFAOYSA-N
+rxn:2:108558:139891,CC(=O)c1cncc(CCCSC(C)NCCN2CC(C)C[Si]2(C)C)c1,FUYSVWQUPPJXTC-UHFFFAOYSA-N
+rxn:2:108624:130197,CCC(Nc1c2c(nn1CCN(C)C)CCC2C)c1ccc(N2CCN(C)CC2)nc1C,MWOWIYQBMOJTDL-UHFFFAOYSA-N
+rxn:2:108912:103666,CC(C)CSC(=N)C(F)(F)c1cncc(C(C)NCC(C)(C)N(C)c2n[nH]c(=O)[nH]c2=O)c1,KZGVZDSPKGCIIY-UHFFFAOYSA-N
+rxn:2:109365:126600,Cc1ccc(C(C)NCC#CC23CCCN2CCC3)c(OS(=O)(=O)F)c1,NYRQOWRQTHCZLJ-UHFFFAOYSA-N
+rxn:2:110003:126170,CCCC(C(Nc1ccc(N2CCC(N(C)C)CC2)nc1)c1ccc2c(c1)CCC2)N1CCCC1,KAPPFMXGGPROEK-UHFFFAOYSA-N
+rxn:2:110440:153993,CS(=O)(=O)n1cc(-c2cccc3c2CCCC3NCCS(=O)(=O)C2CCOCC2)cn1,NOSAENMBZSIHSC-UHFFFAOYSA-N
+rxn:2:110489:143784,CCC(Nc1cncnc1OC1CCCC(N(C)C)C1)c1ccc2oc(=O)c(=O)n(OCC(C)C)c2c1,HZAQJVFLEVHFEO-UHFFFAOYSA-N
+rxn:2:110557:171582,CCCC(C(N[C@H]1C[C@@H](Oc2ccccn2)C1)c1ccc2c(c1)CCCC2)N1CCCC1,RYKSGWDJAJEMKL-QNBWZUNJSA-N
+rxn:2:110753:113527,CCC(NCc1ccnc(N2CCC(N(C)C)CC2)n1)C1CCN(c2ccc3c(c2)OCO3)C1,PXHRIYDXFSETME-UHFFFAOYSA-N
+rxn:2:111378:168553,Cc1nc2nc(N3CCCCC3)[nH]c(=O)c2cc1C(C)NCC(F)(F)CN(C)C(C)C,OOEDYNUEGFMPCY-UHFFFAOYSA-N
+rxn:2:111451:126170,CCCC(C(Nc1cnc(OCC2CCC2)nc1)c1ccc2c(c1)CCC2)N1CCCC1,RTPKOWOTKVFLPO-UHFFFAOYSA-N
+rxn:2:111538:159711,CC(N[C@H]1CC[C@H](OS(C)(=O)=O)CC1)c1ccc(-c2ccnc(N3CCOCC3)c2)cn1,VTSYNRCMFONRFH-XYGNKKJESA-N
+rxn:2:111610:143605,CC(NC1(COS(=O)(=O)[O-])CCCC1)c1ccc(S(=O)(=O)C2CCCCC2)s1,UKZXQTLYVNBNJU-UHFFFAOYSA-M
+rxn:2:112194:116804,CCC[C@H]1CC[C@H](C2CCC(Nc3ccc(C4(COC)CC4)cc3)CC2)CC1,AKGUIDVRHZHOJA-HJJGQMIRSA-N
+rxn:2:112215:140982,CCC(C(Nc1cnc(OCC2CCCCN2C2CC2)nc1)c1ccc2c(c1)CCC2)N1CCCC1,GRVISQNVEZSDTQ-UHFFFAOYSA-N
+rxn:2:113048:143151,CC(NCC1CCOC12CCS(=O)(=O)CC2)c1sccc1-c1ccc(S(C)(=O)=O)cc1,VEQSVIYVNNBTEH-UHFFFAOYSA-N
+rxn:2:113048:152807,COS(=O)(=O)c1ccc(-c2ccsc2C(C)NCC2CCOC23CCS(=O)(=O)CC3)cc1,FGLPXMULDIYZIH-UHFFFAOYSA-N
+rxn:2:113699:146392,Cc1cc(SCC(NCC2CN(C)CC(C)(C)CN2C(C)C)c2cccs2)nc(=O)[nH]1,BYWOJAMSKRJZRU-UHFFFAOYSA-N
+rxn:2:114047:126600,Cc1ccc(C(C)NCC2CCN(Cc3cc(C4CC4)n[nH]3)CC2)c(OS(=O)(=O)F)c1,PFIUNKPTZCFFMK-UHFFFAOYSA-N
+rxn:2:114498:156451,CCC(CN1CCC(N(C)C)CC1)NC(c1cccc2[nH]c(C(C)C)nc12)C1CC1,XTXNKZSOGHWMFZ-UHFFFAOYSA-N
+rxn:2:114660:119356,CC(Nc1nn(CCCN(C)C)c2c1C1CC1C2)c1cnccc1OCC1(C)CCC1,VAYNTEGYRLDTGJ-UHFFFAOYSA-N
+rxn:2:114717:82250,CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)F)C(NC1C(=O)SC13CCC3)C2,SHSRRSWEEAALPU-QZLRTXKQSA-N
+rxn:2:114906:155396,CC(=O)c1ccc(C2C(CSC(C)NC(C)(C)c3nc(C4CC4)nn3C)C2(F)F)nc1,AXOZOAZXPZTISO-UHFFFAOYSA-N
+rxn:2:115718:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC1CN3CCC1(F)CC3)C2,LJSIBFOAYRLXEZ-UHFFFAOYSA-M
+rxn:2:115723:125295,CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2C[C@H]2C[C@@H]1NC1CC(CS(=O)(=O)F)C1,ZGRXTPCAFPVIQD-IFQCYBEWSA-N
+rxn:2:115998:152761,CC(=O)c1cccc(C2C(CCSC(C)Nn3c(=O)[nH]nc(C(C)(C)C)c3=O)C2(F)F)n1,KRFWWCBDCGRBIV-UHFFFAOYSA-N
+rxn:2:116166:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC(C1CCCC1)C1C3CC4CC(C3)CC1C4)C2,JVUNGTLDMQJTFB-UHFFFAOYSA-M
+rxn:2:116497:136954,CCC(C)(CNC(c1ccc(C2CCCC2)cc1)C1CC1)OC1CCC1,AATDZMMZKPWJBB-UHFFFAOYSA-N
+rxn:2:116823:87172,CC(C)C(CSc1nccn1C)NC(CN(C)C1CCN(C)CC1)c1cccn1C,YXOIRXYDMFSEON-UHFFFAOYSA-N
+rxn:2:116990:142605,CCC(NC(c1c[nH]c2ncnn2c1=O)C(C)C)C(C)N(C)C1CCCN(C)C1,UWBOQXULIHYPLF-UHFFFAOYSA-N
+rxn:2:116990:144909,CCC(NC(C)c1c(-c2ccc(C)cc2C)cn[nH]c1=O)C(C)N(C)C1CCCN(C)C1,JMWKSGOVMHWAMK-UHFFFAOYSA-N
+rxn:2:116990:146392,CCC(NC(CSc1cc(C)[nH]c(=O)n1)c1cccs1)C(C)N(C)C1CCCN(C)C1,XHVWFYITBOMXSJ-UHFFFAOYSA-N
+rxn:2:116990:163787,CCC(NC(C)c1ncc(-c2ccc3[nH]ncc3c2C)cc1OC)C(C)N(C)C1CCCN(C)C1,UPTODYPOPQCGJT-UHFFFAOYSA-N
+rxn:2:117320:143818,CC(C)CCn1cnnc1C1CCC(NC(C)CC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)CC1,PCQRNLXLFMRLQJ-UHFFFAOYSA-N
+rxn:2:117421:126600,Cc1ccc(C(C)NCCN2CCCC(CN(C)C)C2)c(OS(=O)(=O)F)c1,XWNYSLNVVQGFGG-UHFFFAOYSA-N
+rxn:2:117534:139138,CC1(COc2cnccc2CNC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)COC1,JJGTZYKQIKWGOP-UHFFFAOYSA-M
+rxn:2:117768:146604,CC(NC(C)C(c1ccncc1)N(C)C(C)C)c1cc2c(n(C3CC3)c1=O)CCN(C)C2,QUVJLZLDNXWZSK-UHFFFAOYSA-N
+rxn:2:118348:168769,CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)Nc1cn(CC2CC2(F)F)nc1C1CCC1,GUFGLKKBPNPGQM-UHFFFAOYSA-N
+rxn:2:118922:160705,CCOc1ncccc1-c1ccc2[nH]cc(C(C)NC(CC)C(C)N(C)C3CCCCCC3)c2c1,CZVQNMJLVWGUKZ-UHFFFAOYSA-N
+rxn:2:118922:161441,CCC(NC(C)c1cc(-c2ccc3[nH]c(=O)[nH]c3c2)n(C)c1C)C(C)N(C)C1CCCCCC1,CHSHSMQKXMRIHM-UHFFFAOYSA-N
+rxn:2:119076:139138,CC1CCC(C(NC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)c2ccsc2)CC1,DOQSLAFBTXWOMQ-UHFFFAOYSA-M
+rxn:2:119584:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCC#Cc1cccc(CN2CCN(C)CC2)c1,UDUDZIWNRIFRTL-UHFFFAOYSA-N
+rxn:2:120288:139138,Cc1cc(CNC2CC3CCC2(CS(=O)(=O)[O-])C3(C)C)ccc1SC1CCOCC1,BPODJRCCFHDBKN-UHFFFAOYSA-M
+rxn:2:120322:134589,O=S(=O)(F)CC1(CNC2CC3CCCC(C2)S3(=O)=O)CC1,KVZRLULXHJCUGI-UHFFFAOYSA-N
+rxn:2:120625:134589,CS(=O)(=O)C1(c2ccc(CNC3CC4CCCC(C3)S4(=O)=O)cc2)CC1,CTBPUOKRMIZVMQ-UHFFFAOYSA-N
+rxn:2:121242:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC(C1CC1)C13CC4CC(CC(C4)C1)C3)C2,BVQUYVPIADHTRL-UHFFFAOYSA-M
+rxn:2:121242:84015,CC1(C)C2CC[C@]1(CS(=O)(=O)[O-])C(NC(C1CC1)C13CC4CC(CC(C4)C1)C3)C2,BVQUYVPIADHTRL-HXASYWBGSA-M
+rxn:2:121305:168561,Cc1cccc(C(N(C)C)C2(CNC(C#CN3CCCCC3)c3ccc4[nH]c(=O)[nH]c4c3)COC2)c1,JFGYCPXURVXWAQ-UHFFFAOYSA-N
+rxn:2:122399:126170,CCCC(C(Nc1ccc(C)cc1OCC1CCCCC1)c1ccc2c(c1)CCC2)N1CCCC1,PJPMAZGOMXZDIW-UHFFFAOYSA-N
+rxn:2:122881:147764,CC(NCC(c1ccc2[nH]c(C3CC3)nc2c1)N(C)C)c1ccccc1OCC1CCCN(C)C1,SSMUKAPWSYNEAS-UHFFFAOYSA-N
+rxn:2:123001:143222,CCCC(NCC1(N2CCCC2CN(C)C)CCN(C)C1)c1ccc(-c2nc3ccsc3c(=O)[nH]2)cc1,SPYACGXAJDJBQE-UHFFFAOYSA-N
+rxn:2:123174:171582,CCCC(C(NC1CCCc2c(OC3CCCC3)cccc21)c1ccc2c(c1)CCCC2)N1CCCC1,OERMGELWHOWRRS-UHFFFAOYSA-N
+rxn:2:124335:74747,CC1CCCC1(CNC1C[C@H]2CC[C@]1(CS(=O)(=O)[O-])C2(C)C)c1cccs1,NTXBUSZWTHUYSA-RTVNWGEUSA-M
+rxn:2:124533:143853,COCC1C(F)(F)C12CCC(Nc1cncc(C)c1-n1ncc(CN(C)C)c1C)CC2,DXDFXKPSUAMPNJ-UHFFFAOYSA-N
+rxn:2:124533:150407,COCC1C(F)(F)C12CCC(Nc1c(-n3cc(CN(C)C)c(C)n3)ccnc1C)CC2,LKTJLYZBLSNELH-UHFFFAOYSA-N
+rxn:2:124908:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)Nc1cn(CC2CC2(F)F)nc1CC(C)C,LRYMFPHXGDOFDD-UHFFFAOYSA-N
+rxn:2:124945:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3cc(=O)[nH]c(=O)n3C(C)C3CCCCC3)C2(F)F)nc1,ZPTLXYOHVAWIGN-UHFFFAOYSA-N
+rxn:2:125276:132685,CC(CCS(=O)(=O)C1CC1)NCC(C)(C)SC12CC3CC(CC(C3)C1)C2,HDAZQITVJUCZJI-UHFFFAOYSA-N
+rxn:2:125370:161470,CCC1CCCCC1OCC(NC1CN(c2nccn3nc(C4CC4)cc23)C1)c1cccn1C,RGHKILSLZJKQQM-UHFFFAOYSA-N
+rxn:2:125726:157191,CCN1CCC(N(C)C(CNC(C)c2ccc(-c3ccncc3)[nH]c2=O)C(C)(C)C)CC1,PJKPCGHNOCBPNM-UHFFFAOYSA-N
+rxn:2:126580:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC13CCCC(C1)OC3)C2,TWSLDOCUGZZBRW-UHFFFAOYSA-M
+rxn:2:126600:140627,Cc1ccc(C(C)NCC2(F)CCN(C3CCC3)CC2)c(OS(=O)(=O)F)c1,SZSUJCIWQPJZIQ-UHFFFAOYSA-N
+rxn:2:127614:171582,CCCC(C(NC1CCN(C)C(c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)CCCC2)N1CCCC1,DXZBXZGGGRSXIH-UHFFFAOYSA-N
+rxn:2:127936:150938,CC(N[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C1)c1cnc(-c2ccc(OCC3CC3)nc2)cn1,SUQASDKHZWUMHC-PRJVBOEPSA-N
+rxn:2:128765:146392,Cc1cc(SCC(NCC(C)(C(C)C)N2CCC(N(C)C)CC2)c2cccs2)nc(=O)[nH]1,NPTCFIPVBCMWGS-UHFFFAOYSA-N
+rxn:2:128765:162134,CC(=O)n1cc(-c2ncc(C(C)NCC(C)(C(C)C)N3CCC(N(C)C)CC3)s2)cn1,UYEKKFINOPMCIZ-UHFFFAOYSA-N
+rxn:2:129505:171582,CCCC(C(Nc1ncccc1CN1CCC(N(C)C)CC1)c1ccc2c(c1)CCCC2)N1CCCC1,MLBSDMSXMMDDDI-UHFFFAOYSA-N
+rxn:2:129508:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCc1nc(C(C)C)ncc1N1CCN(C)CC1,PUSKLMIGZNVRFK-UHFFFAOYSA-N
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+rxn:2:70251:168232,CCC(NCCCN1CCC(N(C)C)CC1)c1ccc(N2CCc3ccccc3C2)nc1C,RUEHTGLXGSKBIU-UHFFFAOYSA-N
+rxn:2:70251:169230,CCC(NCCCN1CCC(N(C)C)CC1)c1cnc(N2CCCc3ccccc32)cc1C,IWJPPDLESGCZJW-UHFFFAOYSA-N
+rxn:2:70251:171107,CCC(NCCCN1CCC(N(C)C)CC1)c1ccc(N2CCCc3ccccc32)nc1C,YEXGOBXLLAJDFC-UHFFFAOYSA-N
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+rxn:2:72120:140092,CC(C)Oc1ccc(C(Nc2[nH]nc3c2CN(CCCN(C)C)CC3)C2(C)CC2)cc1,INRJMXWBLPHTSD-UHFFFAOYSA-N
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+rxn:2:72240:139096,CCCCCCC#CC(Nc1[nH]nc2c1CN(CCN(C)C)CC2)c1ccc(C)cc1,SVLSDXAKVHFYDO-UHFFFAOYSA-N
+rxn:2:72406:143818,Cc1ccc(C(N(C)C)C2(CNC(C)CC(c3ccc4[nH]c(=O)[nH]c4c3)N(C)C)CCC2)cc1C,YCJYXYABFWUODF-UHFFFAOYSA-N
+rxn:2:73082:73038,CCC(Nc1ccc2c(c1)N(CCN(C)C)CCS2)c1cnc(N2CCN(CC)CC2)cc1C,PYSYXSCOJRAWKH-UHFFFAOYSA-N
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+rxn:2:73519:108620,CC(C)C1CCC(n2nccc2NC(COCC2CCOC2)c2cccn2C)CC1,FCQALOOXAUPGCM-UHFFFAOYSA-N
+rxn:2:73519:81875,CC(C)C1CCC(c2[nH]ncc2CNC(COCC2CCOC2)c2cccn2C)CC1,XHZXHIZFWLRDKN-UHFFFAOYSA-N
+rxn:2:73525:126600,Cc1ccc(C(C)NCC2CCN2C2CCOCC2)c(OS(=O)(=O)F)c1,WOMQGHFHUQHQJL-UHFFFAOYSA-N
+rxn:2:73779:169538,CCC(NCC1(N2CCC(N(C)C)CC2)CCN(C)C1)c1ccc(-c2cc3cc(OC)ccc3[nH]2)cc1,RWLILMQEBUOCCR-UHFFFAOYSA-N
+rxn:2:74153:130197,CCC(Nc1cccnc1N1CCC(N(C)C)CC1)c1ccc(N2CCN(C)CC2)nc1C,NPCAFWYTEVGGFG-UHFFFAOYSA-N
+rxn:2:74525:92954,CC(=O)c1ccc(CCCSC(C)NC2(c3ncc[nH]3)C(C)(C)CCC2(C)C)c(C)c1,OWRRNOJWSAOPOH-UHFFFAOYSA-N
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+rxn:2:76532:168648,COC1CCOC2(CCN(CCCNC(c3ccc(-c4[nH]nc5cccnc45)cc3)C(C)C)CC2)C1,QWNLPGYADPLJAE-UHFFFAOYSA-N
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