smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C2OC(C=O)C2=CS1 | Cc1scc2c1OC2C=O | false | CCC1CC2C(C)CCC12 | c1scc2c1CO2 | 154.19 | 38.489 | 1.68892 | 3 | 0 | 16 | 26.3 |
CC1CC1CC1=NSN=N1 | CC1CC1Cc1nnsn1 | false | CC1CC1CC1CCCC1 | C1CC1Cc1nnsn1 | 155.226 | 38.679 | 1.1316 | 4 | 0 | 19 | 38.67 |
NN=C1CC2=C(O1)C=CS2 | NN=C1Cc2sccc2O1 | false | CCC1CC2CCCC2C1 | N=C1Cc2sccc2O1 | 154.194 | 40.2734 | 0.9552 | 4 | 1 | 16 | 47.61 |
ClC1=C2CCCCN2C=C1 | Clc1ccn2c1CCCC2 | false | CC1CCC2CCCCC12 | c1cc2n(c1)CCCC2 | 155.628 | 42.38 | 2.4778 | 1 | 0 | 20 | 4.93 |
CON=C1CCNC(=S)N1 | CON=C1CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | N=C1CCNC(=S)N1 | 159.214 | 42.7974 | -0.1859 | 3 | 2 | 19 | 45.65 |
CC(C#N)C1=CC(=O)SN1 | CC(C#N)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 154.194 | 38.9677 | 1.06348 | 3 | 1 | 16 | 56.65 |
NS(=O)(=O)C=CCCC=O | NS(=O)(=O)C=CCCC=O | true | CCCCCCC(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 | |
NC1=C(Cl)C=CC(Cl)=C1Cl | Nc1c(Cl)ccc(Cl)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 196.464 | 45.8844 | 3.229 | 1 | 1 | 14 | 26.02 |
CCNC(=S)NC=CC=C | C=CC=CNC(=S)NCC | false | CCCCCC(C)CCC | 156.254 | 48.7474 | 1.1701 | 1 | 2 | 22 | 24.06 | |
C=C1NC(=S)NN2CCC12 | C=C1NC(=S)NN2CCC12 | true | CC1CC(C)C2CCC2C1 | C=C1NC(=S)NN2CCC12 | 155.226 | 43.1204 | -0.0329 | 2 | 2 | 19 | 27.3 |
OC1=C2N(CC2=CS1)C=O | O=CN1Cc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 155.178 | 38.2308 | 0.9301 | 3 | 1 | 15 | 40.54 |
N=C1NCS(=O)(=O)C2CN12 | N=C1NCS(=O)(=O)C2CN12 | true | CC1CCC(C)(C)C2CC12 | N=C1NCS(=O)(=O)C2CN12 | 161.186 | 35.1432 | -1.46163 | 3 | 2 | 17 | 73.03 |
O=S1(=O)C2CC1C1OCC21 | O=S1(=O)C2CC1C1OCC12 | false | CC1(C)C2CC1C1CCC12 | O=S1(=O)C2CC1C1OCC12 | 160.194 | 34.3428 | -0.4293 | 3 | 0 | 18 | 43.37 |
O=S1(=O)CC(CCO1)C#C | C#CC1CCOS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCO1 | 160.194 | 36.6788 | -0.0141 | 3 | 0 | 18 | 43.37 |
ClC1=C(SC=C1)C#CC=O | O=CC#Cc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 170.62 | 42.271 | 1.9519 | 2 | 0 | 13 | 17.07 |
COC1=CC(C=O)=C(N)S1 | COc1cc(C=O)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.194 | 40.6709 | 1.1514 | 4 | 1 | 17 | 52.32 |
CC=C(C)S(=O)(=O)C1CN1 | CC=C(C)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 56.08 |
CON=C1SN(N)C(C)=C1 | CON=c1cc(C)n(N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1cc[nH]s1 | 159.214 | 39.7684 | 0.03392 | 5 | 1 | 19 | 52.54 |
O=C1NCS(=O)(=O)CC=C1 | O=C1C=CCS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | O=C1C=CCS(=O)(=O)CN1 | 161.182 | 35.9365 | -0.9553 | 3 | 1 | 17 | 63.24 |
CC1C2C=CNC(=S)NN12 | CC1C2C=CNC(=S)NN12 | true | CC1CCCC2C(C)C2C1 | S=C1NC=CC2CN2N1 | 155.226 | 43.0984 | -0.0345 | 2 | 2 | 19 | 27.07 |
CC1OC=CC2=C1SC=C2 | CC1OC=Cc2ccsc21 | false | CC1CCCC2CCCC12 | C1=Cc2ccsc2CO1 | 152.218 | 42.853 | 2.81 | 2 | 0 | 18 | 9.23 |
CNN=C(C)OS(C)(=O)=O | CNN=C(C)OS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 38.0975 | -0.4846 | 5 | 1 | 20 | 67.76 | |
CC=C1CC=NNC(=S)N1 | CC=C1CC=NNC(=S)N1 | true | CCC1CCCCC(C)C1 | C=C1CC=NNC(=S)N1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
CCCC(N)C1=CSC=N1 | CCCC(N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.254 | 43.9504 | 1.943 | 3 | 1 | 22 | 38.91 |
NC(=S)NCCN1CCC1 | NC(=S)NCCN1CCC1 | true | CC(C)CCCC1CCC1 | C1CNC1 | 159.258 | 45.8451 | -0.4747 | 2 | 2 | 23 | 41.29 |
C=CC=CNS(=O)(=O)C=O | C=CC=CNS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 161.182 | 38.143 | -0.2043 | 3 | 1 | 17 | 63.24 | |
CC1C=CS(=O)(=O)N1C=N | CC1C=CS(=O)(=O)N1C=N | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 160.198 | 38.1445 | 0.14107 | 3 | 1 | 18 | 61.23 |
OC1=CC2=C(S1)C(=C)C=N2 | C=C1C=Nc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Nc2ccsc21 | 151.19 | 43.1698 | 2.1828 | 3 | 1 | 15 | 32.59 |
CC1=CNS(=O)(=O)N=CO1 | CC1=CNS(=O)(=O)N=CO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)N=COC=CN1 | 162.17 | 35.3895 | -0.2594 | 3 | 1 | 16 | 67.76 |
CCC(O)C1=CC(Cl)=CO1 | CCC(O)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 160.6 | 38.9688 | 2.3764 | 2 | 1 | 19 | 33.37 |
CC1CS(=O)(=O)C(C)=C1N | CC1=C(N)C(C)CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)C=CCC1 | 161.226 | 39.8382 | 0.2411 | 3 | 1 | 21 | 60.16 |
CC1=CC(Cl)=CC(=C1)C#N | Cc1cc(Cl)cc(C#N)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 151.596 | 40.904 | 2.5201 | 1 | 0 | 16 | 23.79 |
CCC1=COC2=C1C=NS2 | CCc1coc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2o1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
CN1C2C3CC3S(=O)(=O)C12 | CN1C2C3CC3S(=O)(=O)C21 | false | CC1C2C3CC3C(C)(C)C12 | O=S1(=O)C2CC2C2NC21 | 159.21 | 36.1538 | -0.5566 | 3 | 0 | 19 | 37.15 |
CC(C)N1CS(=O)(=O)N=C1 | CC(C)N1C=NS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CNC=N1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
CCC(CO)NS(N)(=O)=O | CCC(CO)NS(N)(=O)=O | true | CCC(CC)CC(C)(C)C | 168.218 | 37.4077 | -1.4496 | 3 | 3 | 22 | 92.42 | |
CN1C2CC2C2=C1C=NS2 | CN1c2cnsc2C2CC21 | false | CC1C2CCCC2C2CC12 | c1nsc2c1NC1CC21 | 152.222 | 41.663 | 1.4488 | 3 | 0 | 18 | 16.13 |
NC1=NSC2=C1C(O)CN2 | Nc1nsc2c1C(O)CN2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CCN2 | 157.198 | 39.9759 | 0.1842 | 5 | 3 | 17 | 71.17 |
OCS(=O)(=O)C(=N)N1CC1 | N=C(N1CC1)S(=O)(=O)CO | false | CCC(C)(C)C(C)C1CC1 | C1CN1 | 164.186 | 35.3053 | -1.39863 | 4 | 2 | 18 | 81.23 |
O=S1(=O)C2CC2NC1C#C | C#CC1NC2CC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)CNC2CC21 | 157.194 | 36.8695 | -0.8954 | 3 | 1 | 17 | 46.17 |
CN(C=N)C1=CNSC1=O | CN(C=N)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 157.198 | 42.1264 | 0.47967 | 3 | 2 | 17 | 59.95 |
S=C1NCC2(CCN2)CN1 | S=C1NCC2(CCN2)CN1 | true | CC1CCC2(CCC2)CC1 | S=C1NCC2(CCN2)CN1 | 157.242 | 43.9541 | -0.8038 | 2 | 3 | 21 | 36.09 |
C=C1OCS(=O)(=O)NC=N1 | C=C1N=CNS(=O)(=O)CO1 | false | CC1CCCC(C)(C)CC1 | C=C1N=CNS(=O)(=O)CO1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CS(=O)(=O)C(=O)C=CC=C | C=CC=CC(=O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.194 | 39.1878 | 0.2998 | 3 | 0 | 18 | 51.21 | |
CCOC=CCS(C)(=O)=O | CCOC=CCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 | |
ONC(=S)NC(C=C)C#C | C#CC(C=C)NC(=S)NO | false | CCC(C)CC(CC)CC | 156.21 | 43.4739 | 0.0275 | 2 | 3 | 18 | 44.29 | |
CC1CC11CNC(=S)NO1 | CC1CC12CNC(=S)NO2 | false | CC1CCC2(CC1)CC2C | S=C1NCC2(CC2)ON1 | 158.226 | 41.3334 | 0.1743 | 2 | 2 | 20 | 33.29 |
CC1=CS(=O)(=O)C(=C1)C#C | C#CC1=CC(C)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CC=C1 | 154.19 | 39.5928 | 0.8357 | 2 | 0 | 16 | 34.14 |
CCC1=NSN(C=N)C1=O | CCc1nsn(C=N)c1=O | false | CCC1CCC(CC)C1C | O=c1cns[nH]1 | 157.198 | 39.9337 | 0.32237 | 5 | 1 | 17 | 58.74 |
CN(CC#C)C1=NC=NS1 | C#CCN(C)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 153.21 | 42.012 | 0.6075 | 4 | 0 | 17 | 29.02 |
CNC1=NC(O)=CC=C1Cl | CNc1nc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 158.588 | 40.4585 | 1.4823 | 3 | 2 | 17 | 45.15 |
N#CCCN=C1SNC=C1 | N#CCCN=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 153.21 | 39.3297 | 0.89058 | 3 | 1 | 17 | 51.94 |
CCCC1=NSC(CC)=C1 | CCCc1cc(CC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.266 | 45.487 | 2.658 | 2 | 0 | 23 | 12.89 |
CS(=O)(=O)NCC#CC=C | C=CC#CCNS(C)(=O)=O | false | CCCCCCC(C)(C)C | 159.21 | 40.8195 | -0.275 | 2 | 1 | 19 | 46.17 | |
CS(=O)(=O)CC1CCOC1 | CS(=O)(=O)CC1CCOC1 | true | CC(C)(C)CC1CCCC1 | C1CCOC1 | 164.226 | 38.6368 | 0.0675 | 3 | 0 | 22 | 43.37 |
CCC(N1CC1)S(O)(=O)=O | CCC(N1CC1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CN1 | 165.214 | 37.2006 | -0.0741 | 3 | 1 | 21 | 57.38 |
CCNN1CCN(C)C1=S | CCNN1CCN(C)C1=S | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.51 |
CC1=C(SN=N1)C(=C)C=C | C=CC(=C)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 152.222 | 43.877 | 2.04572 | 3 | 0 | 18 | 25.78 |
CCC1CC2=C(C1)C=CS2 | CCC1Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 152.262 | 45.508 | 2.8729 | 1 | 0 | 22 | 0 |
COC=CC1=C(O)N=CS1 | COC=Cc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.194 | 39.8218 | 1.4658 | 4 | 1 | 17 | 42.35 |
CCOCC1=C(Cl)C=CO1 | CCOCc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 160.6 | 39.048 | 2.4695 | 2 | 0 | 19 | 22.37 |
CCC1=C(N=NS1)C(C)=O | CCc1snnc1C(C)=O | false | CCC1CCCC1C(C)C | c1csnn1 | 156.21 | 39.2915 | 1.3031 | 4 | 0 | 18 | 42.85 |
CC1=CC(Cl)=C(C=C)C=N1 | C=Cc1cnc(C)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
O=CC=CCC1=CSN=C1 | O=CC=CCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 41.022 | 1.4407 | 3 | 0 | 17 | 29.96 |
CC1CC11CN(C)C(=S)N1 | CC1CC12CN(C)C(=S)N2 | false | CC1CC2(CC1C)CC2C | S=C1NCC2(CC2)N1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
C#CCCCC1=CSC=N1 | C#CCCCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 43.885 | 2.099 | 2 | 0 | 19 | 12.89 |
OCC12CN1C(=S)NNC2 | OCC12CNNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NNCC2CN12 | 159.214 | 40.2592 | -1.5742 | 3 | 3 | 19 | 47.3 |
CC1=C2CCCN2C(=O)S1 | Cc1sc(=O)n2c1CCC2 | false | CC1CC(C)C2CCCC12 | O=c1scc2n1CCC2 | 155.222 | 41.637 | 1.16442 | 3 | 0 | 19 | 22 |
CC1CC1C(O)S(C)(=O)=O | CC1CC1C(O)S(C)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 164.226 | 38.1216 | 0.0054 | 3 | 1 | 22 | 54.37 |
CC1=C(N=C(N)S1)[N+]([O-])=O | Cc1sc(N)nc1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 159.17 | 37.9178 | 0.94192 | 5 | 1 | 15 | 82.05 |
C=CCCC1=NC(=O)NS1 | C=CCCc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
CC1=CC(Cl)=CC(=O)N1N | Cc1cc(Cl)cc(=O)n1N | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 158.588 | 40.5994 | 0.52392 | 3 | 1 | 17 | 48.02 |
CS(=O)(=O)C1NCC1CO | CS(=O)(=O)C1NCC1CO | true | CCC1CCC1C(C)(C)C | C1CNC1 | 165.214 | 37.2103 | -1.4312 | 4 | 2 | 21 | 66.4 |
CC1CNC2=C(C1)N=CS2 | CC1CNc2scnc2C1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)NCCC2 | 154.238 | 43.4717 | 1.7472 | 3 | 1 | 20 | 24.92 |
OC1=CSC(OCC=C)=N1 | C=CCOc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.194 | 39.4708 | 1.4135 | 4 | 1 | 17 | 42.35 |
ClC1=CN2CCN=C2C=C1 | ClC1=CN2CCN=C2C=C1 | true | CC1CCC2CCCC2C1 | C1=CC2=NCCN2C=C1 | 154.6 | 42.084 | 1.3505 | 2 | 0 | 17 | 15.6 |
OC1CC(C2CC2)S1(=O)=O | O=S1(=O)C(O)CC1C1CC1 | false | CC1CC(C2CC2)C1(C)C | O=S1(=O)CCC1C1CC1 | 162.21 | 36.0556 | -0.0981 | 3 | 1 | 20 | 54.37 |
CC(C)(N)C1CS(=O)(=O)O1 | CC(C)(N)C1CS(=O)(=O)O1 | true | CC1(C)CC(C(C)(C)C)C1 | O=S1(=O)CCO1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
NCCC1=C(O)NC(=N)S1 | N=c1[nH]c(O)c(CCN)s1 | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 159.214 | 38.9476 | -0.23753 | 4 | 4 | 19 | 85.89 |
CN1CC2C1COS2(=O)=O | CN1CC2C1COS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)OCC2NCC21 | 163.198 | 35.0778 | -0.971 | 4 | 0 | 19 | 46.61 |
CCN1C2CC2NNC1=S | CCN1C(=S)NNC2CC21 | false | CCC1C(C)CCC2CC21 | S=C1NNC2CC2N1 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
CN1C(=N)SC=C1CC=O | Cn1c(CC=O)csc1=N | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 156.21 | 38.9127 | 0.30747 | 4 | 1 | 18 | 45.85 |
CC(N)C1=C(Cl)C(C)=NO1 | Cc1noc(C(C)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 160.604 | 38.8524 | 1.65612 | 3 | 1 | 19 | 52.05 |
NN1C(CO)C=CS1(=O)=O | NN1C(CO)C=CS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCN1 | 164.186 | 34.96 | -1.6199 | 4 | 2 | 18 | 83.63 |
NNC(=S)NC(=C)CCO | C=C(CCO)NC(=S)NN | false | CCCC(C)CC(C)CC | 161.23 | 43.8996 | -0.7797 | 3 | 4 | 21 | 70.31 | |
CC1CC1C1=NC=C(O)S1 | CC1CC1c1ncc(O)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)n1 | 155.222 | 40.3008 | 1.9721 | 3 | 1 | 19 | 33.12 |
O=C1OC2C1CCS2(=O)=O | O=C1OC2C1CCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1OC2C1CCS2(=O)=O | 162.166 | 31.7738 | -0.696 | 4 | 0 | 16 | 60.44 |
CC1N(C)C(=S)N(O)C1=C | C=C1C(C)N(C)C(=S)N1O | false | CC1C(C)C(C)C(C)C1C | C=C1CNC(=S)N1 | 158.226 | 42.5885 | 0.8101 | 2 | 1 | 20 | 26.71 |
O=S1(=O)CC(=NO1)C1CC1 | O=S1(=O)CC(C2CC2)=NO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CC2)=NO1 | 161.182 | 35.0308 | 0.1124 | 4 | 0 | 17 | 55.73 |
O=S1(=O)CC2OC2C1C#C | C#CC1C2OC2CS1(=O)=O | false | CCC1C2CC2CC1(C)C | O=S1(=O)CC2OC2C1 | 158.178 | 35.0688 | -0.816 | 3 | 0 | 16 | 46.67 |
O=CS(=O)(=O)CCN1CC1 | O=CS(=O)(=O)CCN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 163.198 | 36.9773 | -1.093 | 4 | 0 | 19 | 54.22 |
CCCCNS(=O)(=O)NO | CCCCNS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 168.218 | 36.7527 | -0.4003 | 3 | 3 | 22 | 78.43 | |
NN=C1SNC2=C1OC=C2 | NN=c1s[nH]c2ccoc12 | false | CCC1CCC2CCCC12 | N=c1s[nH]c2ccoc12 | 155.182 | 38.1921 | 0.5968 | 4 | 2 | 15 | 67.31 |
CCC1(C)CCOS1(=O)=O | CCC1(C)CCOS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCCO1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
NCC1=CN=C(CC=C)S1 | C=CCc1ncc(CN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 43.9064 | 1.3303 | 3 | 1 | 20 | 38.91 |
CNCS(=O)(=O)C1CC1O | CNCS(=O)(=O)C1CC1O | true | CCCC(C)(C)C1CC1C | C1CC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
CC(C#N)C1=CC(Cl)=CS1 | CC(C#N)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 171.652 | 43.357 | 3.02858 | 2 | 0 | 16 | 23.79 |
CC1C2CONC(=S)NC12 | CC1C2CONC(=S)NC12 | true | CC1CCCC2C(C)C2C1 | S=C1NOCC2CC2N1 | 158.226 | 41.2634 | 0.0302 | 2 | 2 | 20 | 33.29 |
S=C1NNCC2(CCC2)N1 | S=C1NNCC2(CCC2)N1 | true | CC1CCCC2(CCC2)C1 | S=C1NNCC2(CCC2)N1 | 157.242 | 43.4541 | -0.1086 | 2 | 3 | 21 | 36.09 |
CC1=NSC=C1CC=NN | Cc1nscc1CC=NN | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 43.2344 | 0.93852 | 4 | 1 | 19 | 51.27 |
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