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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C=O)C1=C(Cl)C=NN1 | CN(C=O)c1[nH]ncc1Cl | false | CCC(C)C1CCCC1C | c1cn[nH]c1 | 159.576 | 38.0647 | 0.6557 | 2 | 1 | 16 | 48.99 |
CNC(=S)NN1CC1C=O | CNC(=S)NN1CC1C=O | true | CCC(C)CC1CC1CC | C1CN1 | 159.214 | 41.3514 | -1.1216 | 3 | 2 | 19 | 44.14 |
CC1C2NNS(=O)(=O)NC12 | CC1C2NNS(=O)(=O)NC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)NNC2CC2N1 | 163.202 | 35.0669 | -1.6845 | 3 | 3 | 19 | 70.23 |
NCC1=C(SC(N)=N1)C#C | C#Cc1sc(N)nc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 153.21 | 42.3528 | 0.1653 | 4 | 2 | 17 | 64.93 |
NS(=O)(=O)C1=CCNC1=O | NS(=O)(=O)C1=CCNC1=O | true | CC1CCCC1C(C)(C)C | O=C1C=CCN1 | 162.17 | 34.1999 | -1.7114 | 3 | 2 | 16 | 89.26 |
CC12CC(N1)S(=O)(=O)C2O | CC12CC(N1)S(=O)(=O)C2O | true | CC1C2(C)CC(C2)C1(C)C | O=S1(=O)CC2CC1N2 | 163.198 | 34.8723 | -1.1887 | 4 | 2 | 19 | 66.4 |
C=CNC(=S)NNC1CC1 | C=CNC(=S)NNC1CC1 | true | CCCC(C)CCC1CC1 | C1CC1 | 157.242 | 45.2241 | 0.261 | 2 | 3 | 21 | 36.09 |
NC1=CC2=NCC(=O)N2S1 | NC1=CC2=NCC(=O)N2S1 | true | CC1CC2CCC(C)C2C1 | O=C1CN=C2C=CSN12 | 155.182 | 39.0094 | -0.311 | 4 | 1 | 15 | 58.69 |
O=S1(=O)CN2CC2(C1)C#C | C#CC12CN1CS(=O)(=O)C2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CN2C1 | 157.194 | 36.9238 | -0.9401 | 3 | 0 | 17 | 37.15 |
CC=C(C)NS(=O)(=O)C=C | C=CS(=O)(=O)NC(C)=CC | false | CCC(C)CC(C)(C)CC | 161.226 | 41.6835 | 0.973 | 2 | 1 | 21 | 46.17 | |
CC1CC11CCS(=O)(=O)N1 | CC1CC12CCS(=O)(=O)N2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CCC2(CC2)N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
CC=CC1=C(Cl)C(=O)NS1 | CC=Cc1s[nH]c(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 175.64 | 44.6577 | 2.1229 | 2 | 1 | 16 | 32.86 |
CCC1=C(SC=C1Cl)C#N | CCc1c(Cl)csc1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 171.652 | 43.422 | 2.83558 | 2 | 0 | 16 | 23.79 |
CNC1=CS(=O)(=O)C=C1C | CNC1=CS(=O)(=O)C=C1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=C1 | 159.21 | 39.8195 | 0.3794 | 3 | 1 | 19 | 46.17 |
CC1=CC(C)=CNC(=S)N1 | CC1=CNC(=S)NC(C)=C1 | false | CC1CCC(C)CC(C)C1 | S=C1NC=CC=CN1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
O=CN1C(=S)NCC11CC1 | O=CN1C(=S)NCC12CC2 | false | CCC1C(C)CCC12CC2 | S=C1NCC2(CC2)N1 | 156.21 | 40.4687 | -0.1345 | 2 | 1 | 18 | 32.34 |
CCN(C)C1=C(N)C=NS1 | CCN(C)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.242 | 45.4704 | 1.1814 | 4 | 1 | 21 | 42.15 |
NC1=C2NCC(O)C2=CS1 | Nc1scc2c1NCC2O | false | CC1CCC2C(C)CCC12 | c1scc2c1CCN2 | 156.21 | 42.1809 | 0.7892 | 4 | 3 | 18 | 58.28 |
NN1C(=S)NCC(=C)C1=O | C=C1CNC(=S)N(N)C1=O | false | CC1CCC(C)C(C)C1C | C=C1CNC(=S)NC1=O | 157.198 | 40.7741 | -0.867 | 3 | 2 | 17 | 58.36 |
CCNS(=O)(=O)C#CC#N | CCNS(=O)(=O)C#CC#N | true | CCCCC(C)(C)CCC | 158.182 | 35.9855 | -0.58982 | 3 | 1 | 16 | 69.96 | |
CN(N)S(=O)(=O)CCC#C | C#CCCS(=O)(=O)N(C)N | false | CCCCC(C)(C)C(C)C | 162.214 | 39.1872 | -0.855 | 3 | 1 | 20 | 63.4 | |
NCC1=CC(Cl)=C(O1)C#C | C#Cc1oc(CN)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 155.584 | 39.5444 | 1.373 | 2 | 1 | 16 | 39.16 |
NC1CC2NNS(=O)(=O)C12 | NC1CC2NNS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=S1(=O)NNC2CCC21 | 163.202 | 35.3596 | -2.1078 | 4 | 3 | 19 | 84.22 |
CCC=CC1=C(Cl)C=NO1 | CCC=Cc1oncc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 157.6 | 40.838 | 2.7512 | 2 | 0 | 18 | 26.03 |
CN(C)N1SC(C)=CC1=O | Cc1cc(=O)n(N(C)C)s1 | false | CC1CC(C)C(C(C)C)C1 | O=c1ccs[nH]1 | 158.226 | 43.381 | 0.41582 | 4 | 0 | 20 | 25.24 |
NC(=S)NC(CC#N)C#C | C#CC(CC#N)NC(N)=S | false | CCCC(CC)CC(C)C | 153.21 | 42.7721 | -0.26492 | 2 | 2 | 17 | 61.84 | |
CCCC1=NC(C=C)=NS1 | C=Cc1nsc(CCC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
CN1N2CC2COS1(=O)=O | CN1N2CC2COS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)NN2CC2CO1 | 164.186 | 33.1288 | -1.2076 | 4 | 0 | 18 | 49.62 |
CC=CN1OCCNC1=S | CC=CN1OCCNC1=S | true | CCCC1CCCCC1C | S=C1NCCON1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
NC(=S)NCCCON=C | C=NOCCCNC(N)=S | false | CCCCCCCC(C)C | 161.23 | 44.9061 | -0.1581 | 3 | 2 | 21 | 59.64 | |
NN=CN1CCCS1(=O)=O | NN=CN1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 163.202 | 37.7892 | -1.0761 | 4 | 1 | 19 | 75.76 |
O1C=CC(=C1)C1=NSN=N1 | c1cc(-c2nnsn2)co1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2nnsn2)co1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
O=S1(=O)CC=CC2CC1O2 | O=S1(=O)CC=CC2CC1O2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)CC=CC2CC1O2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CS(=O)(=O)CC1C(O)C1O | CS(=O)(=O)CC1C(O)C1O | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 166.198 | 35.2144 | -1.6174 | 4 | 2 | 20 | 74.6 |
CCOC1=C(N)SC(C)=C1 | CCOc1cc(C)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 44.6374 | 2.03742 | 3 | 1 | 21 | 35.25 |
CCC1(CO)CNC(=S)N1 | CCC1(CO)CNC(=S)N1 | true | CCC1(CC)CCC(C)C1 | S=C1NCCN1 | 160.242 | 43.8442 | -0.3948 | 2 | 3 | 22 | 44.29 |
CN(C=CCC=O)C(N)=S | CN(C=CCC=O)C(N)=S | true | CCCCCC(C)C(C)C | 158.226 | 44.3694 | 0.2645 | 2 | 1 | 20 | 46.33 | |
C#CC1=NSC2=C1N=CO2 | C#Cc1nsc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2cnsc2o1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
CNC(=S)N1CC1CCN | CNC(=S)N1CC1CCN | true | CCCC1CC1C(C)CC | C1CN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.06 |
NC(=S)N1CCCC1C#C | C#CC1CCCN1C(N)=S | false | CCC1CCCC1C(C)C | C1CCNC1 | 154.238 | 45.3464 | 0.3276 | 1 | 1 | 20 | 29.26 |
NC(C=C)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(N)C=C | false | CCCC(C)(C)C(C)CC | 162.214 | 40.4249 | -0.4799 | 3 | 2 | 20 | 72.19 | |
CN=C1N(C)NC(C)=C1Cl | CN=c1c(Cl)c(C)[nH]n1C | false | CCC1C(C)CC(C)C1C | N=c1cc[nH][nH]1 | 159.62 | 40.9977 | 0.84552 | 2 | 1 | 20 | 33.08 |
NC(=S)NC(CC#C)C#N | C#CCC(C#N)NC(N)=S | false | CCCC(CC)CC(C)C | 153.21 | 42.7721 | -0.26492 | 2 | 2 | 17 | 61.84 | |
CN1C=C(CN)SC1=NO | Cn1cc(CN)sc1=NO | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 38.5309 | -0.1648 | 5 | 2 | 19 | 63.54 |
CCC1NCCOS1(=O)=O | CCC1NCCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CNCCO1 | 165.214 | 36.9535 | -0.3279 | 4 | 1 | 21 | 55.4 |
CN1CC(CN)CS1(=O)=O | CN1CC(CN)CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 164.23 | 38.9612 | -1.1635 | 3 | 1 | 22 | 63.4 |
NC(=CO)C1=CNC=C1Cl | NC(=CO)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 158.588 | 40.5959 | 1.4832 | 2 | 3 | 17 | 62.04 |
CC12CS(=O)(=O)C(=C)C1N2 | C=C1C2NC2(C)CS1(=O)=O | false | CC1C2CC2(C)CC1(C)C | C=C1C2NC2CS1(=O)=O | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
C1C=CCC1C1=CSN=N1 | C1=CCC(c2csnn2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2csnn2)C1 | 152.222 | 41.024 | 1.9717 | 3 | 0 | 18 | 25.78 |
OCC1=C2N=CSC2=CN1 | OCc1[nH]cc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2c[nH]cc2s1 | 154.194 | 39.8935 | 1.1167 | 3 | 2 | 16 | 48.91 |
CC1OC1C1OCS1(=O)=O | CC1OC1C1OCS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)COC1C1CO1 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 55.9 |
CN1CC(NC(=S)N1)C#C | C#CC1CN(C)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | S=C1NCCNN1 | 155.226 | 44.1204 | -0.6873 | 2 | 2 | 19 | 27.3 |
O=C1CCC2CN2S1(=O)=O | O=C1CCC2CN2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1CCC2CN2S1(=O)=O | 161.182 | 33.6548 | -0.6792 | 3 | 0 | 17 | 54.22 |
O=CS(=O)(=O)C1=COC=C1 | O=CS(=O)(=O)c1ccoc1 | false | CCC(C)(C)C1CCCC1 | c1ccoc1 | 160.15 | 32.6443 | 0.2435 | 4 | 0 | 14 | 64.35 |
NC1=C(Cl)C2=C(CNC2)S1 | Nc1sc2c(c1Cl)CNC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CNC2 | 174.656 | 44.2851 | 1.5869 | 3 | 2 | 17 | 38.05 |
CC1CN(C2CC2)C(=S)N1 | CC1CN(C2CC2)C(=S)N1 | true | CC1CC(C)C(C2CC2)C1 | S=C1NCCN1C1CC1 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.27 |
CCC1C(=N)NNS1(=O)=O | CCC1C(=N)NNS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1CS(=O)(=O)NN1 | 163.202 | 36.9969 | -0.82013 | 3 | 3 | 19 | 82.05 |
CS(=O)(=O)N1C=NC=C1N | CS(=O)(=O)n1cncc1N | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 161.186 | 36.8812 | -0.727 | 5 | 1 | 17 | 77.98 |
CC1=CC=C2N1OC=C2Cl | Cc1ccc2c(Cl)con12 | false | CC1CCC2C(C)CCC12 | c1cc2ccon2c1 | 155.584 | 39.41 | 2.49412 | 2 | 0 | 16 | 17.55 |
C=C1CC(=O)C2=NSN=C12 | C=C1CC(=O)c2nsnc21 | false | CC1CC(C)C2CCCC12 | C=C1CC(=O)c2nsnc21 | 152.178 | 37.8905 | 1.1377 | 4 | 0 | 14 | 42.85 |
NC(=O)C=CC1=CC=NS1 | NC(=O)C=Cc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 154.194 | 40.3424 | 0.6416 | 3 | 1 | 16 | 55.98 |
CC(CS(C)(=O)=O)=CC#N | CC(=CC#N)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 159.21 | 39.0808 | 0.50088 | 3 | 0 | 19 | 57.93 | |
CNN1CCC(O)S1(=O)=O | CNN1CCC(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 166.202 | 35.3093 | -1.5253 | 4 | 2 | 20 | 69.64 |
COS(=O)(=O)C(C)(C)CO | COS(=O)(=O)C(C)(C)CO | true | CCC(C)(C)C(C)(C)CC | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 | |
OC1C2OC2C2=C1SC=C2 | OC1c2sccc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1cc2c(s1)CC1OC21 | 154.19 | 36.8928 | 1.235 | 3 | 1 | 16 | 32.76 |
CC(=C)C1=C(N)SC=C1Cl | C=C(C)c1c(Cl)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 173.668 | 48.4494 | 3.0168 | 2 | 1 | 18 | 26.02 |
OCC12CC(C=C1)S2(=O)=O | O=S1(=O)C2C=CC1(CO)C2 | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1C2 | 160.194 | 36.2816 | -0.5256 | 3 | 1 | 18 | 54.37 |
OC1=C(C=C(S1)C=C)C#N | C=Cc1cc(C#N)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.19 | 40.7898 | 1.96838 | 3 | 1 | 15 | 44.02 |
C1CC(CN1)C1=NC=NS1 | c1nsc(C2CCNC2)n1 | false | C1CCC(C2CCCC2)C1 | c1nsc(C2CCNC2)n1 | 155.226 | 40.1367 | 0.615 | 4 | 1 | 19 | 37.81 |
NCC1=CNS(=O)(=O)CO1 | NCC1=CNS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)COC=CN1 | 164.186 | 35.1449 | -1.3064 | 4 | 2 | 18 | 81.42 |
C=C1OC=CC2=C1C=CS2 | C=C1OC=Cc2sccc21 | false | CC1CCCC2CCCC12 | C=C1OC=Cc2sccc21 | 150.202 | 43.472 | 2.7197 | 2 | 0 | 16 | 9.23 |
CCN1CC1C1=NSC=N1 | CCN1CC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CN2)ns1 | 155.226 | 39.897 | 0.9147 | 4 | 0 | 19 | 28.79 |
CCC(N)=CS(=O)(=O)CO | CCC(N)=CS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 165.214 | 38.567 | -0.4389 | 4 | 2 | 21 | 80.39 | |
NNC(=S)N1OCCC=C1 | NNC(=S)N1C=CCCO1 | false | CCC(C)C1CCCCC1 | C1=CNOCC1 | 159.214 | 41.4691 | -0.1144 | 3 | 2 | 19 | 50.52 |
CC1=C2CNC(=S)N2NC1 | CC1=C2CNC(=S)N2NC1 | true | CC1CCC2C(C)CCC12 | S=C1NCC2=CCNN12 | 155.226 | 43.1424 | -0.0313 | 2 | 2 | 19 | 27.3 |
CN1CCC1S(=O)(=O)C=O | CN1CCC1S(=O)(=O)C=O | true | CCC(C)(C)C1CCC1C | C1CNC1 | 163.198 | 36.7053 | -0.747 | 4 | 0 | 19 | 54.45 |
CN1C(=O)SC=C1CCN | Cn1c(CCN)csc1=O | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 158.226 | 42.3184 | -0.052 | 4 | 1 | 20 | 48.02 |
NC1CC1C(O)S(N)(=O)=O | NC1CC1C(O)S(N)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 166.202 | 35.1964 | -2.0595 | 4 | 3 | 20 | 106.41 |
COCCC1=CSC(=O)N1 | COCCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.5197 | 0.6253 | 3 | 1 | 19 | 42.09 |
ClC1=C2C3NC3CN2C=C1 | Clc1ccn2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2n(c1)CC1NC21 | 154.6 | 39.1067 | 1.168 | 2 | 1 | 17 | 26.87 |
CNC1=C(Cl)C(N)=C(C)S1 | CNc1sc(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 176.672 | 48.0251 | 2.33382 | 3 | 2 | 19 | 38.05 |
NCC#CC1=C(O)SN=N1 | NCC#Cc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 155.182 | 37.5062 | -0.4461 | 5 | 2 | 15 | 72.03 |
CC(C)=C(C)NS(C)(=O)=O | CC(C)=C(C)NS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
NCC1CC1(N)S(O)(=O)=O | NCC1CC1(N)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 166.202 | 35.6284 | -1.4922 | 4 | 3 | 20 | 106.41 |
OC1=CC(=NS1)N1CCC1 | Oc1cc(N2CCC2)ns1 | false | CC1CCC(C2CCC2)C1 | c1cc(N2CCC2)ns1 | 156.21 | 40.6088 | 1.0588 | 4 | 1 | 18 | 36.36 |
CCC1=C(Cl)C=NN1C=N | CCc1c(Cl)cnn1C=N | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 157.604 | 40.7967 | 1.55407 | 3 | 1 | 18 | 41.67 |
C1COCC2=CSN=C2C1 | c1snc2c1COCCC2 | false | C1CCC2CCCC2CC1 | c1snc2c1COCCC2 | 155.222 | 40.091 | 1.6059 | 3 | 0 | 19 | 22.12 |
C=C1CC=CC2=CSN=C12 | C=C1CC=Cc2csnc21 | false | CC1CCCC2CCCC12 | C=C1CC=Cc2csnc21 | 149.218 | 44.799 | 2.5732 | 2 | 0 | 17 | 12.89 |
ON1C(=C)CS(=O)(=O)C1=N | C=C1CS(=O)(=O)C(=N)N1O | false | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)C(=N)N1 | 162.17 | 34.279 | -0.44553 | 4 | 2 | 16 | 81.46 |
ClC1=CN=NC2=C1SC=C2 | Clc1cnnc2ccsc12 | false | CC1CCCC2CCCC12 | c1cc2sccc2nn1 | 170.624 | 42.425 | 2.3447 | 3 | 0 | 13 | 25.78 |
CC#CC1=C(O)C(O)=CS1 | CC#Cc1scc(O)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.19 | 40.2006 | 1.5307 | 3 | 2 | 16 | 40.46 |
CC1=NSC2=C1C=NC2=O | Cc1nsc2c1C=NC2=O | false | CC1CCC2C(C)CCC12 | O=C1N=Cc2cnsc21 | 152.178 | 38.7755 | 1.02422 | 3 | 0 | 14 | 42.32 |
C1NC1C=CC1=CN=CS1 | C(=CC1CN1)c1cncs1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CN1)c1cncs1 | 152.222 | 42.9387 | 1.1281 | 3 | 1 | 18 | 34.83 |
OC1C=CC2=C1SC(=O)N2 | O=c1[nH]c2c(s1)C(O)C=C2 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CC=C2 | 155.178 | 38.9335 | 0.4966 | 3 | 2 | 15 | 53.09 |
CNC1=C(NC)C(Cl)=CN1 | CNc1[nH]cc(Cl)c1NC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 159.62 | 44.8961 | 1.7515 | 2 | 3 | 20 | 39.85 |
CNC1=C(C)C(Cl)=C(O)N1 | CNc1[nH]c(O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.7512 | 1.72382 | 2 | 3 | 19 | 48.05 |
CS(=O)(=O)CCCC(N)=N | CS(=O)(=O)CCCC(=N)N | false | CC(C)CCCC(C)(C)C | 164.23 | 40.8589 | -0.25283 | 3 | 2 | 22 | 84.01 | |
CN1CC(C1)NC(=S)NO | CN1CC(NC(=S)NO)C1 | false | CCC(C)CC1CC(C)C1 | C1CNC1 | 161.23 | 41.9409 | -0.8463 | 3 | 3 | 21 | 47.53 |
O=CC#CC1CS(=O)(=O)O1 | O=CC#CC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 160.15 | 32.4998 | -1.0827 | 4 | 0 | 14 | 60.44 |
C1C2N1N=CC1=C2SC=N1 | C1=NN2CC2c2scnc21 | false | C1CC2CCC3CC3C2C1 | C1=NN2CC2c2scnc21 | 151.194 | 39.155 | 0.8473 | 4 | 0 | 15 | 28.26 |
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