smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2(CC#C)CCC2 | 5C927B07D2C67935_CF54852BA7AE0B4B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=CC(=CC=C2)C(F)(F)F | 1BC1C7E7D6D2C59B_428AC11FFFF729A5_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)SCC3=CC=CC=C3 | 204A7AD9CC5ADFB0_DF7867624CD769D6_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C(CC)C)C=C2 | 246F9231C5984040_0B20F026F19E2DFA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C3(CC3)C#N | 8A27CFF656770F14_7C2CEE19736673A5_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N3CC2=C(C(=CC=C2)N)C3 | 9037564FF834587B_A433BE75B794DB65_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CBr | 1E620143CB0844C6_520AAE084067CA04_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CNC)(C)C | BD75FF80A9A4F931_7A8D6D635FA3B08D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]3O[C@@H](N2C=C(C)C(NC2=O)=O)C=C3 | CC2D44E83B6F5208_A12A76866B3C0C31_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OCC#N | 22401C6B248B06F4_6CEFB7CCF6915C25_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC[S](=O)(=O)C2 | B6CE330AA046252F_A30DCE6E4E50C11A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=N[N]2CC(C)C | 8EAB589BB12E9CA4_21A8E38BC9A63F11_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNCC2)NCC(F)(F)F | 625CE713F96D95A1_E322A1D41A362F78_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CC#N | 34F9A48CFFD27514_C9417B56FA77C150_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCSC(C)(C)C | 6BEC44DC574AD8CF_96F2316322133FC4_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(SC)(C)C | D1686293DFFE62BF_92D70E627883D4B9_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(CC)S2 | 86E27F4AD61B021E_E981BA3FC06E78D1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCN | E1E6B44D3210EFD7_858EBF3C12CB8E8E_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CC)CC | 890905BC8223A7F6_CE463933A1966CD3_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2Cl | 9DFCD9D325E627DB_7F585A76A3C248E7_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3 | A11FD9B1BB54EBA5_24A759D78BF8E473_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)N=CC(=C2)Br | E5749537300AFCBD_7BE9FEC9ED404097_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2=CC(=CC=C2)Cl | 65FC2CFBB1A70061_BE449C0C3A005D2A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=NC=CC(=C2)N | 38AEE500E0EF54CF_DB61E549F8FF4B54_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CC=C(C=C2)OC3=CC=CC=C3 | 3A344E0C76367BB7_8704E968C4687048_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C)S2 | 11AE9E454165CEE1_17F7BF1F26C32C4C_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC=C(C=C2)Br | 5EBADE0FC96984BA_71C3371ECAED5450_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C)O2 | 447D0949571A466D_4F8996D94901DDE9_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 6B6A1B6A9F1F8FA1_80570D740EC92369_6031_UN | 38 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)NC)Cl | 91F07963B9970B23_C6D30448B25A647A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C(N)S2 | 3D3D86AFC092FDA8_FDF01CA245346592_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](CC)N | 0A9A6CD66A5659DA_4DF036B1994E6E34_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2COC2 | 494D0D54AB041DA4_AD3EDE1BD10251D1_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)C | 629017E1F4B1823F_491B83B12F27E6EF_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C(CC)(C)C)C=C2 | 6506199C43B7276B_BC5ADFCFB46C8A0C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC(=N2)N3CCCCC3)C | EE2D9C851FD1AB11_1BC5882996E2EB61_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CC2 | 3CA2CA8A558FE487_9238256B7AF3DCD1_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(N(C)CCC2)C=C3 | 830385CA882DEB49_4C48E734EDBC7418_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC(C)CC2)N | BFA75189B5E6C5D4_DE44F5D7D70DCF13_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC=C(C)C | 224700BEB2DFB984_8001984A2EEA4234_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC | 129D939A94C74552_78C24DF3A877F633_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC(C)=O | 026E37BC0385E07F_F8B3E154AFBCC894_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2(C)CCCN2 | 8CFD0E29CC0E6AD7_2216E9A74652D2A4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CC2=CC=C(C=C2)F)CC3 | 46EB5BE4C42EF638_7308EACB713F5005_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)C2(CN)CCC2 | D0BB71E194AB89CD_2B5E7C6903933A13_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C)[N]2C3CC3 | BAFA65812A520608_BF54E5878538616F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(NC(OC)=O)C=C2 | FF0859043FE83032_72200F0C4034E33D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=NS2 | ED4FCF64787AC2D7_7067012EC8F33D18_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=N2)C3=CC=CC=C3 | F61D3B8FE3C3C207_F3F1CA039B81F98D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OCOCC)C=C2 | E03E608897922691_6F239DBB429C6D02_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)C2=CC(=CC=C2)Br | 0461B7521F7EEB43_7DA771EA4741C838_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC=CS2)C#N | 0A98178050D2BDD6_81F10834E4A09390_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN3CC2=C(N)C=CC=C2C3 | 7DD116AB1CD99AF8_D867998CBF04FC45_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CC3CCC2C3 | DE6D72460BEEAF46_7CF6A86210738EB8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2CC3=CC=CO3 | AFAFD6FC6F512F82_1CA79B4944BB2E83_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)N=[N]#N | F48C90BA406DD91A_5E2CEF6F8A7D7416_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCOCC2C | 0D33B5CAA2E52CA9_B2DD59E6C5B58963_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2=C(C=CC=C2)O3 | 32EDC2B9979E54E1_BD891D68FDB3DBF2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(=O)C2=CC=CC=C2 | F6BFE2B2635AD5CA_D560B311C41235C2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCO | 73BEB9B8DBD2FB2B_EECDC37A85228FF7_6031_DP | 16 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC(F)(F)F | D1DC93FB3273B419_7D060FF2D31F9D23_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C[S](C)(=O)=O)CCOCC2 | CF6C8E0E5EBA3126_DD76CDE9B14A0CC9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)[N](=O)=O)Cl | 4E0E16D70FA3D312_98B855BD8EB3602B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=CS2 | 1C00DB96BEE4A383_117F311FC93BE306_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(CCC)C=C2 | 716E648DB10DD6FE_E347C156349DBBE8_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OCC)C=C2)OCC | 6FBAA3C56F49E7DE_9D5CA2CA3C0166A1_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CCl | EB995EAEC68E14D9_03BA00586AFB5D2B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C(=O)COC3=C2C=CC=C3 | 3DF5C4063C170F34_CC8EBB713681BAEA_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C=C2)OC(F)F | 13BD2146856CADC9_2C3C4297EFF1068D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCCC2)C#N | 9B349FB3E4863727_E2504161A600A9BC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CCC)CCC | FC4E32E8C443C7E8_F4530E3327D54404_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=C(CC)C=C2)N | C263FE389CD96596_0A6272C352907852_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)C | EF2FA8B960285021_E20FBAE5EF717E48_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC(=C(C(=C2)F)F)F | 026B85B3278810A8_D62099AE273A5E70_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C(=CC=C2)F)F | 408880B24CCA7231_E10BC35A393469AE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(NCC2=CC=CC=C2)C3CC3 | 1709E24909B777E2_8D576EE27E53C9F8_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C[N]2C3CC3 | 800570A323CDD76F_ECD2C6A900B55DA8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCCN | F43A7FD386F79F64_3B2B3825ABD18E0A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(CN)CC2=CC=CS2 | 09EDDB3D3632BE95_B33C3D79C5C9B1A8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(C(C)C)CC(F)(F)F | 3DA4260067384268_77AB19CB965EB812_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CN(C2)C3=CC=C(C=C3)F | DB8FF20B2284F38D_C6E06B621F5B64F5_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2CCCC2 | 890FEDF914CAAE6B_3E02DAE819BD4DDF_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC3=C(OC)C=CC=C23 | 672BC6E549D700F5_326BE116F835C519_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)N3CCOCC3)C | A11C02F579F38C9B_B2D528ADF66BA236_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCN5CCN(CCCN3C2=C(C=CC=C2)SC4=C3C=C(C=C4)Cl)CC5 | E28096162A28E405_153AFF5EAE724DC2_6031_UN | 39 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(=O)OCC2=CC=CC=C2 | 5F5A132E7EA559A1_39D1D6F07069BA8F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(S)[N]2C3CC3 | 29888FBF9391F91D_426538D2A603F64C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2[N](=O)=O)N)F | 8A37FDD5BCC0BE5E_0EDA2338D2C24A84_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC=C(C=C2)Br)C#N | C57B6E17DDF116A0_FEE921224DA6A495_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(C)OCC2 | CB6A84962A8F3256_AA7BF267AD7FFF2C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(SC)C=CC=C2 | FC9AAB1EA1B0442E_CBD0D3FB5A991338_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(N)C=C2 | C2E2DF1AA09D3E5E_662E2D0B6AD1539B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COCC)CCC2 | 5799B862B97F6E95_38C1A161FE2796FE_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2=CC(=C(C=C2)Cl)Cl | 2EB1D348375C5D22_53298B72BC12A4CE_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCNCC2 | 31A80C4FF279FDA5_EC37D2F15683F832_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3=C(C(=CC=C3)Cl)Cl | E53D948806F5D582_0FA4A95E469B4A5A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=C[N](C)N=C2)N | C67E905697F1B60E_F73A00BC034D1C03_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=C3[N]2N=C(C)S3 | 8043FA3021F9F098_A72D1E30175C6EE6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=N2)C | 4DD4C62A499B6C88_EDD1986B1CA14D08_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OC)C=C2)Cl | CCFC64E1FDB15828_DDCDCE7941269DD5_6031_UN | 23 |
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