smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C3=C[NH]C=N3 | A6CA7C7CB61DA964_896E176FA40E49EF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN(C)C)N | E40762FEB6E95053_88991A79239ED1C0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CC(=C2)N)O3 | BD53D5C544937DB9_F71407E52F767E01_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CC(OC(C)C2)C | 033BD57AE8114D90_796BD7256B409BBA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)C)(C)N | C41DD81160E59515_56EC6F6E953C94C7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)C(F)(F)F | 304464CE4E141F49_C62CBB568365D19C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=N[N]2C | BC49FE12843EB89B_AFE99C1CD01B54C7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCN2C(=O)C=CC2=O | 93C93B89F3754E43_9F6CC2460152C5E8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C(C(OC)=O)S2)C | 6CE543A849249FBF_C9EC30A929EAD7B4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)C(=O)OC | F936CE8E804423C3_0D1D4E841DD65343_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C(C)(C)C)O2 | D73995FEF745109A_24BAB62203846A91_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(S2)C(F)(F)F | 03D30199096233D1_FEE445702410D24A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)N=[N]#N | 932B91026A06E1F1_F123FE41B2A0A6EA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)Cl)OC | DAD37D323611B1AF_5297DA0BC4C992C5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2CCCC2 | 68BF6F2B1B949494_8AD46A01EB34CE02_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC=CC2 | 1281FC2A83AD68B8_58B5106992379803_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=C(OC)C=CC=C2 | 6A7F9CEF51E38C0F_F76013A4F7A227CF_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2C(OCC)=O)C | E48CCB7360321653_443B6B53482C2174_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C)C2=O | 8C4926E24FBACAB3_89A51B7E8A7C109A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C=CC(=C2)F | C3073D0CB9CEDC29_418D77EBD22CB829_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)CN | 91747B15AAF32ADD_428DE14A06A00F82_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCCCCC | 914D744AA5302043_9E60BD06D905787D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CON=C2 | F930A0480FCA3AE9_12DADF07CA88CC66_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CNC)(C)C | CF864043948C49EE_2F049443EB4B805C_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=N[N]2C | 2F0523DC67680D12_F3820830A3636EA6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C3=C2C=CC=C3 | EF5A5DAB882C2B2F_7F8416526D9530F7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCCC | 681FEA5321CE7B5D_94ECABF5EAFDBFCD_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](OC)CN2 | BAC476E17B443F9F_8CA7A48729573869_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC3=C2C=CC=C3 | A9725A56FF58B1EE_2CCAB33BDFDFA249_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C(C)C)NC2=NC=C(C=C2)Br | D96F2079FCF54AE8_BB2E637F01AF0F73_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC)CCC2 | C7DD581AB7812F03_E272F1C22C8B9561_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C3=CC(=CC=C3)F | 40188528BF6C63C8_298B61EC7C7A9691_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](N=N2)C3=C(C=CC=C3)F | 6FA4718AF91ADE29_D54B9E5DD5D028D9_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(C)(C)CC2 | 070F039E16484172_E084201CB08C2B33_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(Cl)S2 | 314989056BD039B2_4FCA66E7361BC606_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=C(N)C=C2)N | CCB982D796D92621_A51A3471C0AAABAC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C(C)=O)C2 | 4156BADD6CABE3E4_89839958A4D331AD_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC=C(C=C2)OC(F)(F)F | 572D98EE0AA90A80_32D6E7E88FCCAE07_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CC2 | 2C8BA820932FA8AF_9FAE6E2354A5C00D_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CC#C | B79A6F8F5F6F82A2_3EFC059F30E05BC3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CC(C)NCC2 | D873FF420049F2A8_54F0ACB68EABB97A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CCC(C)C2 | 1C766E889E855F1D_E8D7E3994683C1F9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2Cl)N | 15B3ABA6B602B2F2_E5D6E686193CD51F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](CC(OC)=O)N=N2 | BB331C82BF960E67_86081573A7A301EF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC=C2OCCCC2=C3 | 1EAD0B8059F90A80_CB88D6254B9BF4AE_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCN(C)CC2)C | BF329EF29C2FF4F3_E52B5AF438954FB5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=NC=C(C(=C2C)OC)C | 1F4E85A67948EE9E_1711BD9201E0AD45_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=NC=CC=C2 | B6D49B4164B32DE0_EED13A0D0811071D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)NC2CCCC2 | 40695A42485D901D_5BF17A55527C53AD_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(CN)CC2 | A738CAC14CB6E974_334900C87A07FA44_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)SCC#C | C7DA17AFFB24444D_A299ED93DB9DAEC9_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC=C(C)C=C2)CN | BA027F6F7D567A51_C443A4A6EB526190_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OC(C)C#C)C=C2 | DA70051A0ECFDF41_72E070490DBADFC5_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)C(C)=O | 333A65FAE60C1BE4_CFF41ED08E44058B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC=C(OC2=CC=C(OC)C=C2)C=C3 | 5DAAB1EF3A38B8F1_E35E30F9C904B881_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2CC=CCC2 | 624642139CA95991_E13540256C04336A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(OCC)N=CC=C2 | 3841C660EC48804B_2C6A71E218E68EDC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CC2 | D373EAD97D00041A_5F27761788419ED2_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](N=C2C)C(F)F)C | AC2D0C8BADD0EADA_F1F232F817F31ED7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC#CBr | 6344EEA5B9A94BD3_0679A0E85164083A_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)OC3=CC=CC=C3 | 6D0A0BD1F48C1FF1_98DF318FB1A83905_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC(=CC=C2)Br | D426FCBD2C4509BF_F295574E5F0696A2_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)COC(C)C | 6E8CE8533C5B3691_76BD28EC3DA11DA0_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C([NH]N=C2C)C | B37D1B433A2BFAFE_DD4EB9C620222B69_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CNC2 | 8B1EE514A8AE0FD7_1CC1C37089D77E0B_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CCN([C@H](C)C2=CC=CC=C2)C3)F | 9FA03846D393B8BE_8C411641145C602A_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(CC)CC(F)(F)F | 1CD201D2C6FA4596_0B76149BD1B876B4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)NCC2=C(C=CC=C2)Br | 5310B4A6F4840E79_9486352543133312_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC=C([S](C2=CC=C(C)C=C2)(=O)=O)C=C3 | E1EE0DB1CEAAF496_0BCD8F04EA126C3D_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](CN)N | 580F4D1D79878335_4761950F4FD014C8_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC=C | 4DC83B6B11B0C7F7_F5F95C2A1BE53952_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCN2C3=NC=NC4=C3C=N[N]4C | B17E2850AF7EC14F_CC776A86DF489FFA_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC(C)C)CCCN2 | BC7D5FB0B85AE73A_E4BBBAEA07957506_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCCOC | 4C7D668861551426_B0A4A4DCDA418DAA_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC=CC)N | 0DAA9F10260F0AC5_54555224A047C5B7_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(OC)C=C(C=C2)C#N | 7DB573415115D3B6_4390E7514A870BD2_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C3=C2C=C(OCCC)C=C3 | D5F0A42B53CF4EF0_FC0E817C6713AB6C_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NS2)C(C)C | 833018C780216912_FA1F6FCAED85F7E7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)SC3=CC=CC=C3 | F0AE1C5A0953CC64_018216A696F43CEF_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OCC#C | 836270912955F6FB_9065736B3E49791F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C(=O)C2)C3=CC=C(C=C3)Br | 9FB293259E1DA2CA_25DDA6623BA260A8_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)NCC2=CC=CC=C2 | 557F8D93F2948CB4_C90A923E9B9F400C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CC2=CC=C(C=C2)Cl)CC3 | 634A837C305C6BD5_806636AA00AFA28E_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2C)C3CC3 | FBFA1B36798942AE_3156E50F67534238_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)OCC(F)(F)F | C21F08DF986671EA_55BC2ACA319E071B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCCC2=O | 3D0A75091FC29D2F_1B1F888485460A00_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCOC2C3=CC=CC=C3 | 18F1F5D986BD143B_4DE39F922FACAB83_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(CN)CCOC2 | B4D7FD9125953298_2271882F01AFC55C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2C3=CC=CC=C3 | D8997B999ED5D93E_9BD733E3A41154C8_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCN2)C | BD5F3400D5FE0BC4_1CAE297918D6EC10_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCN2 | A940FEF397D42738_22C0FB98E6A7C533_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=NC(=N2)C | 2829144201A025FD_1046C67FCA68394A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)=O)(C)C | FB06C16FFA207976_9E756393CAE8C03F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2=CC(=C(C=C2)Cl)Cl | 59E212A01775B545_0481E7B262D3E992_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(CCN)C=C2 | A64EC0827F09AF1E_071FC48A56DFB858_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2(CCN2)CC3 | 59E6D5BC7431059F_BF4EB148DCE86DA5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C(C=CC(=C2)Br)=O | E4572801D060F531_92DC0508026C440D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C([N]2C)C=C(C=C3)Br | 4C0BABE27F7E6B5D_325CF8DD027D7FA8_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)COC3 | 295C973E05716BEA_41C4370B0D2142A8_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC#CCCCCCCCCC | 18FECD3FC44EC692_60407404D68F4B31_6031_UN | 25 |
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