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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C=C(Cl)C=CC1=NO | Cn1cc(Cl)ccc1=NO | false | CCC1CCC(C)CC1C | N=c1cccc[nH]1 | 158.588 | 37.7725 | 0.9684 | 3 | 1 | 17 | 37.52 |
C1N=CNOC2=C1SC=N2 | C1=NCc2scnc2ON1 | false | C1CCC2CCCC2CC1 | C1=NCc2scnc2ON1 | 155.182 | 38.0737 | 0.5684 | 5 | 1 | 15 | 46.51 |
CC1C2CC2C2=C1C=CS2 | CC1c2ccsc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1cc2c(s1)C1CC1C2 | 150.246 | 43.582 | 2.9687 | 1 | 0 | 20 | 0 |
CC(CO)C1=NC(C)=NS1 | Cc1nsc(C(C)CO)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 158.226 | 40.1468 | 0.94232 | 4 | 1 | 20 | 46.01 |
O=CCCS(=O)(=O)CC=O | O=CCCS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 164.182 | 35.3988 | -0.8109 | 4 | 0 | 18 | 68.28 | |
CC12CN1NC(=S)NOC2 | CC12CONC(=S)NN1C2 | false | CC1CCCC2(C)CC2C1 | S=C1NOCC2CN2N1 | 159.214 | 39.9324 | -0.615 | 3 | 2 | 19 | 36.3 |
COC1=NC(C)=C(S1)C=C | C=Cc1sc(OC)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 43.494 | 2.10312 | 3 | 0 | 19 | 22.12 |
CC1C2CNC(=S)N(N)C12 | CC1C2CNC(=S)N(N)C12 | true | CC1CCC2C(C)C2C1C | S=C1NCC2CC2N1 | 157.242 | 43.0691 | -0.3153 | 2 | 2 | 21 | 41.29 |
O=S1(=O)CCC2CC(C2)O1 | O=S1(=O)CCC2CC(C2)O1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CCC2CC(C2)O1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CN=C1SC=C(CN)N1O | CN=c1scc(CN)n1O | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 159.214 | 38.8719 | -0.2239 | 5 | 2 | 19 | 63.54 |
CC1OCC2NC1S2(=O)=O | CC1OCC2NC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=S1(=O)C2COCC1N2 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 55.4 |
CN1CS(=O)(=O)CC1C#N | CN1CS(=O)(=O)CC1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCNC1 | 160.198 | 35.8178 | -0.80372 | 4 | 0 | 18 | 61.17 |
CC=CS(=O)(=O)C(N)=NC | CC=CS(=O)(=O)C(N)=NC | true | CCCC(C)(C)C(C)CC | 162.214 | 41.2802 | -0.1207 | 3 | 1 | 20 | 72.52 | |
O=S(=O)(C#C)C1=COCO1 | C#CS(=O)(=O)C1=COCO1 | false | CCC(C)(C)C1CCCC1 | C1=COCO1 | 160.15 | 32.8728 | -0.2049 | 4 | 0 | 14 | 52.6 |
NCC1=CC(Cl)=C(CN)S1 | NCc1cc(Cl)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 176.672 | 45.1118 | 1.3189 | 3 | 2 | 19 | 52.04 |
CCN1OCC(N)S1(=O)=O | CCN1OCC(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCON1 | 166.202 | 35.2272 | -1.1319 | 4 | 1 | 20 | 72.63 |
OCC1=COC2=C1N=CS2 | OCc1coc2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
NC1=C2C(Cl)=COC2=CN1 | Nc1[nH]cc2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2c[nH]cc2o1 | 156.572 | 39.9871 | 1.9965 | 2 | 2 | 15 | 54.95 |
CS(=O)(=O)NCC(O)CN | CS(=O)(=O)NCC(O)CN | true | CCC(C)CCC(C)(C)C | 168.218 | 37.9077 | -2.1448 | 4 | 3 | 22 | 92.42 | |
COC(=C)C1NCS1(=O)=O | C=C(OC)C1NCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 55.4 |
CC(O)(C#C)C1=NC=CS1 | C#CC(C)(O)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 153.206 | 40.5178 | 0.9838 | 3 | 1 | 17 | 33.12 |
COC1=CSC(N)=C1C=C | C=Cc1c(OC)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 45.3744 | 1.9819 | 3 | 1 | 19 | 35.25 |
CNCC1=CN=CS1(=O)=O | CNCC1=CN=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
CNC1C(C)NCS1(=O)=O | CNC1C(C)NCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCNC1 | 164.23 | 39.2322 | -1.1041 | 4 | 2 | 22 | 58.2 |
NC1=NC(=NS1)C(=C)C=C | C=CC(=C)c1nsc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 153.21 | 43.5524 | 1.3195 | 4 | 1 | 17 | 51.8 |
NC1=C(Cl)C2=C(N1)N=CO2 | Nc1[nH]c2ncoc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ocnc2[nH]1 | 157.56 | 37.7821 | 1.3915 | 3 | 2 | 14 | 67.84 |
CC1=CN2NC=C(Cl)C2=C1 | Cc1cc2c(Cl)c[nH]n2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2cc[nH]n2c1 | 154.6 | 41.4947 | 2.22922 | 1 | 1 | 17 | 20.2 |
O1C=COC1C1=CN=CS1 | C1=COC(c2cncs2)O1 | false | C1CCC(C2CCCC2)C1 | C1=COC(c2cncs2)O1 | 155.178 | 36.165 | 1.6597 | 4 | 0 | 15 | 31.35 |
CC1=C(C)C(NC=N)=NS1 | Cc1snc(NC=N)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 155.226 | 43.9944 | 1.77891 | 3 | 2 | 19 | 48.77 |
CC1CCS(=O)(=O)N1C=C | C=CN1C(C)CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
N=C1SC=CN1N=CC#C | C#CC=Nn1ccsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 151.194 | 40.8867 | 0.49617 | 4 | 1 | 15 | 41.14 |
NCC1CC(=C)OS1(=O)=O | C=C1CC(CN)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)O1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
O=S1(=O)CNC2C=NOC12 | O=S1(=O)CNC2C=NOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNC2C=NOC21 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 67.76 |
O=C1CC=COCS1(=O)=O | O=C1CC=COCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CC=COCS1(=O)=O | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CC1=CC(=NS1)C(=N)NO | Cc1cc(C(=N)NO)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.198 | 38.6019 | 0.75569 | 4 | 3 | 17 | 69 |
NN=C1CCNS(=O)(=O)C1 | NN=C1CCNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | N=C1CCNS(=O)(=O)C1 | 163.202 | 38.0289 | -1.3758 | 4 | 2 | 19 | 84.55 |
CNCC1(C)CCS1(=O)=O | CNCC1(C)CCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
NC1=NC(=CS1)C(=C)C=C | C=CC(=C)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.222 | 45.7574 | 1.9245 | 3 | 1 | 18 | 38.91 |
OC1=C2C3NC3CC2=NS1 | Oc1snc2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | c1snc2c1C1NC1C2 | 154.194 | 37.1475 | 0.4177 | 4 | 2 | 16 | 55.06 |
C=CC1=CC2=C(OC=C2)S1 | C=Cc1cc2ccoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2o1 | 150.202 | 44.182 | 3.1373 | 2 | 0 | 16 | 13.14 |
CNNS(=O)(=O)C(C)CO | CNNS(=O)(=O)C(C)CO | true | CCCC(C)(C)C(C)CC | 168.218 | 37.663 | -1.579 | 4 | 3 | 22 | 78.43 | |
CC#CCC1=NNSC1=O | CC#CCc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
NC(=N)C1=C(N)OC=C1Cl | N=C(N)c1c(Cl)coc1N | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 159.576 | 39.1465 | 0.79927 | 3 | 3 | 16 | 89.03 |
NS(=O)(=O)C(=C)OC1CC1 | C=C(OC1CC1)S(N)(=O)=O | false | CC(CC1CC1)C(C)(C)C | C1CC1 | 163.198 | 36.3542 | -0.0749 | 3 | 1 | 19 | 69.39 |
O=CC1=CSC2=C1CCC2 | O=Cc1csc2c1CCC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 152.218 | 41.7315 | 2.0493 | 2 | 0 | 18 | 17.07 |
CN1CCS(=O)(=O)NC1=N | CN1CCS(=O)(=O)NC1=N | true | CC1CCC(C)(C)CC1C | N=C1NCCS(=O)(=O)N1 | 163.202 | 37.2792 | -1.21403 | 3 | 2 | 19 | 73.26 |
C=NN=C1NC(=CS1)C#C | C#Cc1csc(=NN=C)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 151.194 | 41.7167 | 0.5738 | 3 | 1 | 15 | 40.51 |
ClC1=CN2NC(=N)CC2=C1 | N=C1Cc2cc(Cl)cn2N1 | false | CC1CC2CC(C)CC2C1 | N=C1Cc2cccn2N1 | 155.588 | 40.2334 | 1.21837 | 2 | 2 | 16 | 40.81 |
CCN1CC2=CSN=C2N1 | CCN1Cc2csnc2N1 | false | CCC1CC2CCCC2C1 | c1snc2c1CNN2 | 155.226 | 41.8207 | 1.3055 | 4 | 1 | 19 | 28.16 |
CC1=NC2=C(S1)C=NC2=O | Cc1nc2c(s1)C=NC2=O | false | CC1CC2CCC(C)C2C1 | O=C1N=Cc2scnc21 | 152.178 | 38.7755 | 1.02422 | 3 | 0 | 14 | 42.32 |
CC(N)C1=NSN(C)C1=O | CC(N)c1nsn(C)c1=O | false | CC(C)C1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 39.9574 | -0.1385 | 5 | 1 | 19 | 60.91 |
NNC(=O)C1=C(N)SC=C1 | NNC(=O)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.198 | 40.385 | -0.0662 | 4 | 3 | 17 | 81.14 |
C=CCOC1=NC(=N)SN1 | C=CCOc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 38.0114 | 0.51547 | 4 | 2 | 17 | 61.76 |
CC1C=CC2=NSC(=N)N12 | CC1C=Cc2nsc(=N)n21 | false | CC1CCC2CCC(C)C12 | N=c1snc2n1CC=C2 | 153.21 | 39.7037 | 1.01187 | 4 | 1 | 17 | 41.67 |
COCCOC1=NSC=C1 | COCCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 39.485 | 1.1683 | 4 | 0 | 19 | 31.35 |
O=CCC1CNCS1(=O)=O | O=CCC1CNCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
CCN(C=N)C(=S)NC=O | CCN(C=N)C(=S)NC=O | true | CCCC(C)C(CC)CC | 159.214 | 42.9614 | -0.05373 | 3 | 2 | 19 | 56.19 | |
C1OC2=CN3SC=CC3=C12 | c1cc2c3c(cn2s1)OC3 | false | C1CC2CC3CCC3C2C1 | c1cc2c3c(cn2s1)OC3 | 151.19 | 39.606 | 1.8932 | 3 | 0 | 15 | 13.64 |
ONC(=S)N1NCC2CC12 | ONC(=S)N1NCC2CC21 | false | CCC(C)C1CCC2CC21 | C1NNC2CC12 | 159.214 | 39.2569 | -0.5412 | 3 | 3 | 19 | 47.53 |
CC1C(O)C2=CSC(C)=C12 | Cc1scc2c1C(C)C2O | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 154.234 | 42.4308 | 2.20702 | 2 | 1 | 20 | 20.23 |
NCC1COC2=C1C=NS2 | NCC1COc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCO2 | 156.21 | 39.4044 | 0.5778 | 4 | 1 | 18 | 48.14 |
CC1C2N1CCOS2(=O)=O | CC1C2N1CCOS2(=O)=O | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)OCCN2CC21 | 163.198 | 34.8278 | -0.6234 | 4 | 0 | 19 | 46.38 |
CC1CCN(C1C)C(N)=S | CC1CCN(C(N)=S)C1C | false | CC(C)C1CCC(C)C1C | C1CCNC1 | 158.27 | 46.7344 | 0.9603 | 1 | 1 | 24 | 29.26 |
CN1C(=S)NCC=C1C=O | CN1C(=S)NCC=C1C=O | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
CC(NC1=NC=CS1)C=O | CC(C=O)Nc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.21 | 41.2627 | 1.1424 | 4 | 1 | 18 | 41.99 |
O=S1(=O)CC(N1)(C#C)C#N | C#CC1(C#N)CS(=O)(=O)N1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 156.166 | 34.0995 | -1.18502 | 3 | 1 | 14 | 69.96 |
CC1CS(=O)(=O)OCC1=C | C=C1COS(=O)(=O)CC1C | false | CC1CCC(C)(C)CC1C | C=C1CCS(=O)(=O)OC1 | 162.21 | 38.0428 | 0.5387 | 3 | 0 | 20 | 43.37 |
OC1(COC1)C1=CSN=C1 | OC1(c2cnsc2)COC1 | false | CC1(C2CCCC2)CCC1 | c1nscc1C1COC1 | 157.194 | 36.8298 | 0.3609 | 4 | 1 | 17 | 42.35 |
CCC1=C(N=NS1)C(N)=O | CCc1snnc1C(N)=O | false | CCC1CCCC1C(C)C | c1csnn1 | 157.198 | 37.8049 | 0.1994 | 4 | 1 | 17 | 68.87 |
NC12CC1S(=O)(=O)NC=C2 | NC12C=CNS(=O)(=O)C1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NC=CC2CC21 | 160.198 | 36.5189 | -1.0971 | 3 | 2 | 18 | 72.19 |
OS(=O)(=O)C1CNC2CC12 | O=S(=O)(O)C1CNC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1CC2CC2N1 | 163.198 | 35.2343 | -0.7655 | 3 | 2 | 19 | 66.4 |
O=S1(=O)CCC1OCC#C | C#CCOC1CCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 43.37 |
C1CC2=C(CC=C1)C=CS2 | C1=CCc2ccsc2CC1 | false | C1CCC2CCCC2CC1 | C1=CCc2ccsc2CC1 | 150.246 | 45.484 | 2.793 | 1 | 0 | 20 | 0 |
CCCC1=CC=C(S1)C#N | CCCc1ccc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 43.029 | 2.57228 | 2 | 0 | 19 | 23.79 |
CC1=NC(C2CN2)=C(O)S1 | Cc1nc(C2CN2)c(O)s1 | false | CC1CC(C)C(C2CC2)C1 | c1nc(C2CN2)cs1 | 156.21 | 39.2595 | 0.80142 | 4 | 2 | 18 | 55.06 |
OC1=CC2=CC(Cl)=CN2O1 | Oc1cc2cc(Cl)cn2o1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccon2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
CC(CN)=COS(C)(=O)=O | CC(=COS(C)(=O)=O)CN | false | CCC(C)CCC(C)(C)C | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 | |
CC1=C(N)C(O)=CC=C1Cl | Cc1c(Cl)ccc(O)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
CCONS(=O)(=O)CC#C | C#CCS(=O)(=O)NOCC | false | CCCCC(C)(C)CCC | 163.198 | 37.3815 | -0.5095 | 3 | 1 | 19 | 55.4 | |
OC1CN2C(=N)SN=C2C1 | N=c1snc2n1CC(O)C2 | false | CC1CC2CCC(C)C2C1 | N=c1snc2n1CCC2 | 157.198 | 35.6695 | -0.65893 | 5 | 2 | 17 | 61.9 |
NC1C(CO)CNS1(=O)=O | NC1C(CO)CNS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 166.202 | 35.4737 | -2.1873 | 4 | 3 | 20 | 92.42 |
NC(=S)NCC(O)CC=C | C=CCC(O)CNC(N)=S | false | CCCC(C)CCC(C)C | 160.242 | 45.6089 | -0.2434 | 2 | 3 | 22 | 58.28 | |
CCCC(N)C1=NC=NS1 | CCCC(N)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.242 | 41.7454 | 1.338 | 4 | 1 | 21 | 51.8 |
CCCN1C=CSC1=NN | CCCn1ccsc1=NN | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 157.242 | 42.3504 | 0.734 | 4 | 1 | 21 | 43.31 |
CC(C)CN(C)S(C)(=O)=O | CC(C)CN(C)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 165.258 | 42.3118 | 0.5338 | 2 | 0 | 25 | 37.38 | |
CCC(C=O)C1=NSN=N1 | CCC(C=O)c1nnsn1 | false | CCC(CC)C1CCCC1 | c1nnsn1 | 157.198 | 36.8 | 0.6256 | 5 | 0 | 17 | 55.74 |
NC(=S)N1CC2CC2CO1 | NC(=S)N1CC2CC2CO1 | true | CC(C)C1CCC2CC2C1 | C1NOCC2CC12 | 158.226 | 41.0404 | 0.1133 | 2 | 1 | 20 | 38.49 |
C=C1CC2OC2S(=O)(=O)O1 | C=C1CC2OC2S(=O)(=O)O1 | true | CC1CC2CC2C(C)(C)C1 | C=C1CC2OC2S(=O)(=O)O1 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 55.9 |
CC(C)C(C=C)S(O)(=O)=O | C=CC(C(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 164.226 | 40.3716 | 1.0848 | 2 | 1 | 22 | 54.37 | |
N=C1NC2=C(CC=CC2)S1 | N=c1[nH]c2c(s1)CC=CC2 | false | CC1CC2CCCCC2C1 | N=c1[nH]c2c(s1)CC=CC2 | 152.222 | 41.0724 | 1.21047 | 2 | 2 | 18 | 39.64 |
ON1SC=C2CN=CN=C12 | ON1SC=C2CN=CN=C21 | false | CC1CCC2CCCCC12 | C1=NCC2=CSNC2=N1 | 155.182 | 40.0935 | 0.6637 | 5 | 1 | 15 | 48.19 |
CC(C)C1CC=CS1(=O)=O | CC(C)C1CC=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCC1 | 160.238 | 41.3028 | 1.3432 | 2 | 0 | 22 | 34.14 |
CC(=O)CCC1=NSN=C1 | CC(=O)CCc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 156.21 | 38.911 | 1.0597 | 4 | 0 | 18 | 42.85 |
CN(C)C(=S)NN=CC=O | CN(C)C(=S)NN=CC=O | true | CCCCCC(C)C(C)C | 159.214 | 43.9767 | -0.3928 | 3 | 1 | 19 | 44.7 | |
CN=CN1C=C(Cl)C=C1C | CN=Cn1cc(Cl)cc1C | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 156.616 | 43.993 | 1.95612 | 2 | 0 | 19 | 17.29 |
CN1C=CC2=CSC(C)=C12 | Cc1scc2ccn(C)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cscc2[nH]1 | 151.234 | 45.533 | 2.54822 | 2 | 0 | 19 | 4.93 |
CC(NC(N)=S)C1CN1C | CC(NC(N)=S)C1CN1C | true | CC(C)CC(C)C1CC1C | C1CN1 | 159.258 | 45.8011 | -0.4779 | 2 | 2 | 23 | 41.06 |
C=CC1CCS(=O)(=O)NN1 | C=CC1CCS(=O)(=O)NN1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCNN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CNC1=CC(N)=NC=C1Cl | CNc1cc(N)ncc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 157.604 | 43.2061 | 1.3589 | 3 | 2 | 18 | 50.94 |
CONC(=S)NCC=CC | CC=CCNC(=S)NOC | false | CCCCCC(C)CCC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 |
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