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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1C(O)=CC2=C1SC=C2 | Oc1cc2ccsc2n1O | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 155.178 | 38.6643 | 1.6457 | 4 | 2 | 15 | 45.39 |
CNCCN1CS(=O)(=O)C1 | CNCCN1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 164.23 | 39.2865 | -1.1488 | 4 | 1 | 22 | 49.41 |
CCS(=O)(=O)C1CCC1=O | CCS(=O)(=O)C1CCC1=O | true | CCC(C)(C)C1CCC1C | O=C1CCC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
NC1C(=C)OC2=NSC=C12 | C=C1Oc2nscc2C1N | false | CC1CC2CCCC2C1C | C=C1Cc2csnc2O1 | 154.194 | 38.8104 | 1.049 | 4 | 1 | 16 | 48.14 |
CN(C=C)C(=S)NCCO | C=CN(C)C(=S)NCCO | false | CCCCC(C)C(C)CC | 160.242 | 45.6465 | -0.0715 | 2 | 2 | 22 | 35.5 | |
NC1CC2=C(C1)C(O)=CS2 | NC1Cc2scc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 155.222 | 41.3672 | 0.8796 | 3 | 2 | 19 | 46.25 |
CCC1CC1OS(C)(=O)=O | CCC1CC1OS(C)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
NC(=CC=O)C1=CC=NS1 | NC(=CC=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.194 | 40.3424 | 0.6416 | 4 | 1 | 16 | 55.98 |
NC1=NSC2=C1C(=C)OC2 | C=C1OCc2snc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1OCc2sncc21 | 154.194 | 40.3494 | 1.2262 | 4 | 1 | 16 | 48.14 |
CCCC1=CC(=NS1)C#C | C#Cc1cc(CCC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
C#CC=NN=C1OC=NS1 | C#CC=NN=c1ocns1 | false | CCCCCC1CCCC1 | N=c1ocns1 | 153.166 | 37.268 | 0.2558 | 5 | 0 | 13 | 50.75 |
N#CC1=NC2=C(CCN2)S1 | N#Cc1nc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 151.194 | 39.0227 | 0.98278 | 4 | 1 | 15 | 48.71 |
O=C1C2CC1C1=C2SC=N1 | O=C1C2CC1c1scnc12 | false | CC1C2CC1C1CCCC21 | O=C1C2CC1c1scnc12 | 151.19 | 37.22 | 1.2967 | 3 | 0 | 15 | 29.96 |
O=CC1CN1C1=NSC=N1 | O=CC1CN1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(N2CC2)ns1 | 155.182 | 37.107 | -0.0744 | 5 | 0 | 15 | 45.86 |
NCC1=NSC(=N1)[N+]([O-])=O | NCc1nsc([N+](=O)[O-])n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 160.158 | 34.4548 | -0.095 | 6 | 1 | 14 | 94.94 |
CC=C(C)CCS(O)(=O)=O | CC=C(C)CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 164.226 | 40.4636 | 1.2305 | 2 | 1 | 22 | 54.37 | |
CN1CC(O)S(=O)(=O)N=C1 | CN1C=NS(=O)(=O)C(O)C1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCNC=N1 | 164.186 | 36.0486 | -1.3917 | 4 | 1 | 18 | 69.97 |
CC1CCN1C(=S)NN=C | C=NNC(=S)N1CCC1C | false | CCCC(C)C1CCC1C | C1CNC1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
CNC(C)C1=CNC(=O)S1 | CNC(C)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.4144 | 0.7168 | 3 | 2 | 20 | 44.89 |
CC1CNC1CNC(N)=S | CC1CNC1CNC(N)=S | true | CC(C)CCC1CCC1C | C1CNC1 | 159.258 | 45.7428 | -0.5725 | 2 | 3 | 23 | 50.08 |
CC=CC1=CSN(N)C1=N | CC=Cc1csn(N)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 155.226 | 43.0221 | 0.77597 | 4 | 2 | 19 | 54.8 |
O=S1(=O)C2CC1C(N2)C#N | N#CC1NC2CC1S2(=O)=O | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2CNC1C2 | 158.182 | 33.6495 | -1.00502 | 4 | 1 | 16 | 69.96 |
OCC1NS(=O)(=O)C1C#C | C#CC1C(CO)NS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 161.182 | 35.5503 | -1.7179 | 3 | 2 | 17 | 66.4 |
CNC1=C(SC(C)=N1)C#C | C#Cc1sc(C)nc1NC | false | CCC1CC(C)CC1CC | c1cscn1 | 152.222 | 44.3327 | 1.47452 | 3 | 1 | 18 | 24.92 |
CC1=C(C2CC2)C(N)=CS1 | Cc1scc(N)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CC2)cs1 | 153.25 | 45.4434 | 2.51612 | 2 | 1 | 21 | 26.02 |
N=C(N1CC1)C1=CSC=N1 | N=C(c1cscn1)N1CC1 | false | CC(C1CCCC1)C1CC1 | N=C(c1cscn1)N1CC1 | 153.21 | 40.5157 | 0.78407 | 3 | 1 | 17 | 39.75 |
CC1=C(SC(C=C)=C1)C#N | C=Cc1cc(C)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 149.218 | 43.862 | 2.5712 | 2 | 0 | 17 | 23.79 |
CON1C=CC2=NSC=C12 | COn1ccc2nscc21 | false | CCC1CCC2CCCC12 | c1cc2nscc2[nH]1 | 154.194 | 40.114 | 1.1562 | 4 | 0 | 16 | 27.05 |
CC=CS(=O)(=O)N(C)C=C | C=CN(C)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)CC | 161.226 | 41.6938 | 0.9251 | 2 | 0 | 21 | 37.38 | |
NC1=CSC(O)=C1N1CC1 | Nc1csc(O)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(N2CC2)cs1 | 156.21 | 42.6092 | 0.8559 | 4 | 2 | 18 | 49.26 |
OC1=C(Cl)C=CC(=N)N=N1 | N=c1ccc(Cl)c(O)nn1 | false | CC1CCC(C)C(C)CC1 | N=c1ccccnn1 | 157.56 | 34.5615 | 0.31507 | 4 | 2 | 14 | 69.86 |
CC(C)C1=NC=C(S1)C#C | C#Cc1cnc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 151.234 | 44.138 | 2.2478 | 2 | 0 | 19 | 12.89 |
COC=CC1=C(N)N=NS1 | COC=Cc1snnc1N | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 40.3644 | 0.7374 | 5 | 1 | 17 | 61.03 |
C=CNC(=S)N1CC1C=O | C=CNC(=S)N1CC1C=O | true | CCCC(C)C1CC1CC | C1CN1 | 156.21 | 42.4887 | -0.1125 | 2 | 1 | 18 | 32.11 |
NCC1=CC(C#C)=C(O)S1 | C#Cc1cc(CN)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 41.8102 | 0.8937 | 3 | 2 | 17 | 46.25 |
CCC1C=CC2=C1N=CS2 | CCC1C=Cc2scnc21 | false | CCC1CCC2CCCC12 | C1=Cc2scnc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CNC(=N)C1=C(C)SN=C1 | CNC(=N)c1cnsc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.226 | 42.7394 | 0.99629 | 3 | 2 | 19 | 48.77 |
CCC1=C(O)C(Cl)=C(C)S1 | CCc1sc(C)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 176.668 | 45.1088 | 2.97792 | 2 | 1 | 19 | 20.23 |
CC1(COCO1)S(C)(=O)=O | CC1(S(C)(=O)=O)COCO1 | false | CC(C)(C)C1(C)CCCC1 | C1COCO1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
C=CN1SC=C(C#C)C1=O | C#Cc1csn(C=C)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 151.19 | 42.901 | 0.9916 | 3 | 0 | 15 | 22 |
CNC1=C(Cl)C(=CO1)C#N | CNc1occ(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 156.572 | 37.9797 | 1.84638 | 3 | 1 | 15 | 48.96 |
C=CC1=C(OC=O)C=CS1 | C=Cc1sccc1OC=O | false | CCCC1CCCC1CC | c1ccsc1 | 154.19 | 41.102 | 1.9263 | 3 | 0 | 16 | 26.3 |
NC1COC2=C(C1)N=NS2 | NC1COc2snnc2C1 | false | CC1CCC2CCCC2C1 | C1COc2snnc2C1 | 157.198 | 37.0834 | -0.1997 | 5 | 1 | 17 | 61.03 |
S=C1NC(CC2CN12)C#N | N#CC1CC2CN2C(=S)N1 | false | CCC1CC(C)C2CC2C1 | S=C1NCCC2CN12 | 153.21 | 40.2457 | -0.15902 | 2 | 1 | 17 | 38.83 |
COC(C=CC)S(O)(=O)=O | CC=CC(OC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.198 | 37.1596 | 0.4228 | 3 | 1 | 20 | 63.6 | |
CC1=C(OC(O)=C1Cl)C#C | C#Cc1oc(O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 156.568 | 38.0548 | 1.92832 | 2 | 1 | 15 | 33.37 |
CC1=C(O)C=CN1C(N)=S | Cc1c(O)ccn1C(N)=S | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 156.21 | 43.0172 | 0.59382 | 3 | 2 | 18 | 51.18 |
NC1=CSC2=C1C(=C)OC2 | C=C1OCc2scc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1OCc2sccc21 | 153.206 | 42.5544 | 1.8312 | 3 | 1 | 17 | 35.25 |
CC1=CC(Cl)=C2N=CON12 | Cc1cc(Cl)c2ncon12 | false | CC1CC(C)C2CCCC12 | c1cc2ncon2c1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
CC1C2N=C3SC=NN3C12 | CC1C2N=C3SC=NN3C12 | true | CC1C2CC3CCCC3C12 | C1=NN2C(=NC3CC32)S1 | 153.21 | 42.097 | 0.735 | 4 | 0 | 17 | 27.96 |
CCN(C)C1=NSC=C1Cl | CCN(C)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 176.672 | 46.068 | 2.2526 | 3 | 0 | 19 | 16.13 |
N=CNC1CCNS1(=O)=O | N=CNC1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 163.202 | 37.2469 | -1.16773 | 3 | 3 | 19 | 82.05 |
CCN1SC(=O)C(NC)=C1 | CCn1cc(NC)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 158.226 | 43.7997 | 0.9714 | 4 | 1 | 20 | 34.03 |
CC1=C(N=NS1)C1COC1 | Cc1snnc1C1COC1 | false | CC1CCCC1C1CCC1 | c1snnc1C1COC1 | 156.21 | 38.206 | 0.96032 | 4 | 0 | 18 | 35.01 |
CC1=NC(NS1)=NCC#N | Cc1nc(=NCC#N)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 154.198 | 37.2447 | 0.2039 | 4 | 1 | 16 | 64.83 |
NC12CC1OC1=NSC=C21 | NC12CC1Oc1nscc12 | false | CC12CC1CC1CCCC12 | c1snc2c1C1CC1O2 | 154.194 | 37.0124 | 0.4618 | 4 | 1 | 16 | 48.14 |
C1CN2CC1C1=C2SN=C1 | c1nsc2c1C1CCN2C1 | false | C1CC2C3CCC(C3)C2C1 | c1nsc2c1C1CCN2C1 | 152.222 | 41.685 | 1.4504 | 3 | 0 | 18 | 16.13 |
NC1=CC(N)=C(S1)C1CC1 | Nc1cc(N)c(C2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CC2)c1 | 154.238 | 45.1188 | 1.7899 | 3 | 2 | 20 | 52.04 |
NS(=O)(=O)CC1(CO)CC1 | NS(=O)(=O)CC1(CO)CC1 | true | CCC1(CC(C)(C)C)CC1 | C1CC1 | 165.214 | 36.727 | -0.9526 | 3 | 2 | 21 | 80.39 |
C=CC12CN1C=CS2(=O)=O | C=CC12CN1C=CS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)C=CN2CC21 | 157.194 | 37.6938 | 0.0839 | 3 | 0 | 17 | 37.15 |
COC(C)(C)C1=NSC=N1 | COC(C)(C)c1ncsn1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 158.226 | 39.944 | 1.4196 | 4 | 0 | 20 | 35.01 |
NCC1=CN(O)S(=O)(=O)C1 | NCC1=CN(O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 164.186 | 34.5497 | -1.1364 | 4 | 2 | 18 | 83.63 |
O1C=NC(=N1)C1=NC=CS1 | c1csc(-c2ncon2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2ncon2)n1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CC=CN1SC(N)=CC1=O | CC=Cn1sc(N)cc1=O | false | CCCC1CC(C)CC1C | O=c1ccs[nH]1 | 156.21 | 43.9954 | 0.9826 | 4 | 1 | 18 | 48.02 |
CC=C1CON=CS1(=O)=O | CC=C1CON=CS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CON=CS1(=O)=O | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CC(C)(C)C1=C(O)SN=N1 | CC(C)(C)c1nnsc1O | false | CC1CCCC1C(C)(C)C | c1csnn1 | 158.226 | 40.2738 | 1.5412 | 4 | 1 | 20 | 46.01 |
C1OC=CC1C1=CSC=C1 | C1=CC(c2ccsc2)CO1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ccsc2)CO1 | 152.218 | 42.152 | 2.3756 | 2 | 0 | 18 | 9.23 |
COC1=NNCS(=O)(=O)C1 | COC1=NNCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=NNC1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
NNC(=S)N1C=CC=C1O | NNC(=S)n1cccc1O | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 157.198 | 41.4159 | -0.21 | 4 | 3 | 17 | 63.21 |
CC1=C(CN)COS1(=O)=O | CC1=C(CN)COS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCO1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
C1OC=CC1C1=CN=CS1 | C1=CC(c2cncs2)CO1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cncs2)CO1 | 153.206 | 39.947 | 1.7706 | 3 | 0 | 17 | 22.12 |
C=CC(=O)S(=O)(=O)CC#N | C=CC(=O)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 159.166 | 34.6038 | -0.36262 | 4 | 0 | 15 | 75 | |
OCCCCC1=NSN=C1 | OCCCCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 158.226 | 39.9328 | 0.8531 | 4 | 1 | 20 | 46.01 |
CC(=C)C=CC1=NN=CS1 | C=C(C)C=Cc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CCCC(C)=CS(C)(=O)=O | CCCC(C)=CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 162.254 | 43.5088 | 1.7349 | 2 | 0 | 24 | 34.14 | |
CNC1=CSC2=C1ON=N2 | CNc1csc2nnoc12 | false | CCC1CCC2CCCC12 | c1cc2onnc2s1 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
CNC1CS(=O)(=O)C1OC | CNC1CS(=O)(=O)C1OC | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 165.214 | 37.4315 | -1.0247 | 4 | 1 | 21 | 55.4 |
ClC1=CC=NC2=C1NC2=O | O=C1Nc2c(Cl)ccnc21 | false | CC1CC2C(C)CCCC12 | O=C1Nc2cccnc21 | 154.556 | 37.2002 | 1.3007 | 2 | 1 | 13 | 41.99 |
CC1=CSN(CCN)C1=N | Cc1csn(CCN)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 157.242 | 41.9551 | 0.29619 | 4 | 2 | 21 | 54.8 |
C1CC2OC1C1=CSN=C21 | c1snc2c1C1CCC2O1 | false | C1CC2C3CCC(C3)C2C1 | c1snc2c1C1CCC2O1 | 153.206 | 37.915 | 2.0493 | 3 | 0 | 17 | 22.12 |
C=CS(=O)(=O)C1CC(=O)O1 | C=CS(=O)(=O)C1CC(=O)O1 | true | CCC(C)(C)C1CC(C)C1 | O=C1CCO1 | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
CC1=CC(Cl)=C2CCON12 | Cc1cc(Cl)c2n1OCC2 | false | CC1CC(C)C2CCCC12 | c1cc2n(c1)OCC2 | 157.6 | 39.33 | 1.43462 | 2 | 0 | 18 | 14.16 |
CC1=NSC2=C1N1CC2C1 | Cc1nsc2c1N1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1nsc2c1N1CC2C1 | 152.222 | 41.805 | 1.36872 | 3 | 0 | 18 | 16.13 |
O=S1(=O)COCC=CC=C1 | O=S1(=O)C=CC=CCOC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CC=CCOC1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
NC1C=CC2=C1C(Cl)=CN2 | NC1C=Cc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2[nH]ccc2C1 | 154.6 | 41.7651 | 1.6947 | 1 | 2 | 17 | 41.81 |
CCN1CC1S(=O)(=O)C#N | CCN1CC1S(=O)(=O)C#N | true | CCC1CC1C(C)(C)CC | C1CN1 | 160.198 | 35.5678 | -0.45612 | 4 | 0 | 18 | 60.94 |
CC1=C2CS(=O)(=O)C2=CS1 | Cc1scc2c1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cc2cscc21 | 174.246 | 39.9458 | 1.34382 | 3 | 0 | 16 | 34.14 |
NN=C1CC2=CSN=C2C1 | NN=C1Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | N=C1Cc2csnc2C1 | 153.21 | 41.1444 | 0.5564 | 4 | 1 | 17 | 51.27 |
CC(CO)=CS(=O)(=O)CO | CC(=CS(=O)(=O)CO)CO | false | CCC(C)CC(C)(C)CC | 166.198 | 36.8484 | -0.7529 | 4 | 2 | 20 | 74.6 | |
CC1=C(Cl)C(CC=C)=CS1 | C=CCc1csc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 172.68 | 47.967 | 3.43842 | 1 | 0 | 19 | 0 |
CC(=C)S(=O)(=O)C(=C)C#N | C=C(C)S(=O)(=O)C(=C)C#N | false | CCC(C)C(C)(C)C(C)C | 157.194 | 38.4868 | 0.97208 | 3 | 0 | 17 | 57.93 | |
CCC(=O)CC1=NN=CS1 | CCC(=O)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 156.21 | 38.911 | 1.0597 | 4 | 0 | 18 | 42.85 |
O=CC1=CSC(CC#N)=N1 | N#CCc1nc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.178 | 36.8185 | 1.02168 | 4 | 0 | 14 | 53.75 |
CC#CCC1=NN=C(C)S1 | CC#CCc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 152.222 | 41.8 | 1.41232 | 3 | 0 | 18 | 25.78 |
C=CN1C(=S)NC(=C)C1=C | C=Cn1c(=S)[nH]c(=C)c1=C | false | CCC1C(C)CC(C)C1C | C=c1[nH]c(=S)[nH]c1=C | 152.222 | 46.2977 | 0.46679 | 2 | 1 | 18 | 20.72 |
OC1C2CC3=NSC=C3C12 | OC1C2Cc3nscc3C12 | false | CC1C2CC3CCCC3C12 | c1snc2c1C1CC1C2 | 153.206 | 38.0558 | 0.7735 | 3 | 1 | 17 | 33.12 |
CC1CCCCNS1(=O)=O | CC1CCCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCCCN1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
N=C1NS(=O)(=O)C2OCC12 | N=C1NS(=O)(=O)C2OCC12 | true | CC1CC(C)(C)C2CCC12 | N=C1NS(=O)(=O)C2OCC12 | 162.17 | 33.0122 | -1.13083 | 4 | 2 | 16 | 79.25 |
C=CN(C=N)C1=CN=CS1 | C=CN(C=N)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.21 | 43.5737 | 1.70007 | 3 | 1 | 17 | 39.98 |
CC1CN1N=C1SC=CS1 | CC1CN1N=c1sccs1 | false | CC1CC1CC1CCCC1 | c1csc(=NN2CC2)s1 | 172.278 | 43.927 | 1.3294 | 4 | 0 | 18 | 15.37 |
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