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=CC(Cl)=C1C(O)=O | Cn1ccc(Cl)c1C(=O)O | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 159.572 | 37.3823 | 1.3767 | 2 | 1 | 16 | 42.23 |
CC(C)N(C)C(=S)NC=N | CC(C)N(C)C(=S)NC=N | true | CCCC(C)C(C)C(C)C | 159.258 | 47.4164 | 0.80817 | 2 | 2 | 23 | 39.12 | |
NC1=C2SC(=O)NN2C=C1 | Nc1ccn2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]n2cccc2s1 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
CCOC(C)C1=CSC=C1 | CCOC(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.36 | 2.8456 | 2 | 0 | 22 | 9.23 |
CN1CC(C)(CO)S1(=O)=O | CN1CC(C)(CO)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
CCC(NS(N)(=O)=O)=CC | CC=C(CC)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.23 | 40.2909 | 0.0933 | 2 | 2 | 22 | 72.19 | |
CC1C2NC1C1=C2SN=N1 | CC1C2NC1c1snnc12 | false | CC1C2CC1C1CCCC21 | C1C2NC1c1snnc12 | 153.21 | 37.6907 | 0.8732 | 4 | 1 | 17 | 37.81 |
CCC(C)(C)C1=CSN=N1 | CCC(C)(C)c1csnn1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 156.254 | 43.226 | 2.2257 | 3 | 0 | 22 | 25.78 |
CN1CC(CO)CS1(=O)=O | CN1CC(CO)CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 165.214 | 36.9926 | -1.1299 | 3 | 1 | 21 | 57.61 |
C=COC1=CSN=C1C#C | C#Cc1nscc1OC=C | false | CCCC1CCCC1CC | c1cnsc1 | 151.19 | 40.874 | 1.6467 | 3 | 0 | 15 | 22.12 |
CC1=CC=C(N)C(Cl)=C1N | Cc1ccc(N)c(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 156.616 | 45.0138 | 1.81282 | 2 | 2 | 19 | 52.04 |
CC(C=O)S(=O)(=O)C(N)=N | CC(C=O)S(=O)(=O)C(=N)N | false | CCC(C)C(C)(C)C(C)C | 164.186 | 36.3599 | -1.11793 | 4 | 2 | 18 | 101.08 | |
CC#CC1CC2=NSC=C12 | CC#CC1Cc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 149.218 | 42.009 | 1.8061 | 2 | 0 | 17 | 12.89 |
CC1=C(Cl)C(C=CN1)=NN | Cc1[nH]ccc(=NN)c1Cl | false | CCC1CCCC(C)C1C | N=c1cc[nH]cc1 | 157.604 | 40.2901 | 0.75092 | 2 | 2 | 18 | 54.17 |
CS(=O)(=O)CN1C=CN=C1 | CS(=O)(=O)Cn1ccnc1 | false | CC(C)(C)CC1CCCC1 | c1c[nH]cn1 | 160.198 | 37.0708 | -0.1148 | 4 | 0 | 18 | 51.96 |
NS(=O)(=O)C=CNCC=C | C=CCNC=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 162.214 | 40.4469 | -0.4783 | 3 | 2 | 20 | 72.19 | |
NS(=O)(=O)C12CC(CC1)N2 | NS(=O)(=O)C12CCC(C1)N2 | false | CC(C)(C)C12CCC(C1)C2 | C1CC2CC1N2 | 162.214 | 36.6129 | -0.8731 | 3 | 2 | 20 | 72.19 |
CC1=CC2=C(S1)C=CN2N | Cc1cc2c(ccn2N)s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 152.222 | 44.7024 | 1.72502 | 3 | 1 | 18 | 30.95 |
O=C1SN=CN1C1CNC1 | O=c1sncn1C1CNC1 | false | CC1CCCC1C1CCC1 | O=c1sncn1C1CNC1 | 157.198 | 38.2807 | -0.5509 | 5 | 1 | 17 | 46.92 |
COC1=CCNNC(=S)N1 | COC1=CCNNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CCNN1 | 159.214 | 41.9641 | -0.5435 | 3 | 3 | 19 | 45.32 |
CCCNC1=NSC(C)=C1 | CCCNc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 156.254 | 45.6317 | 2.27342 | 3 | 1 | 22 | 24.92 |
C=COCCC1=NN=CS1 | C=COCCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
ON=CCCC1=CC=NS1 | ON=CCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.21 | 40.7135 | 1.5357 | 4 | 1 | 18 | 45.48 |
ClC1=CN=CN=C1C1CC1 | Clc1cncnc1C1CC1 | false | CC1CCCCC1C1CC1 | c1cc(C2CC2)ncn1 | 154.6 | 39.017 | 2.0074 | 2 | 0 | 17 | 25.78 |
C=C(CC1=CSN=C1)C=O | C=C(C=O)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.206 | 41.022 | 1.4407 | 3 | 0 | 17 | 29.96 |
CC=C(CN)C1=CN=NS1 | CC=C(CN)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
CC(C#N)C1=C(Cl)C=NO1 | CC(C#N)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 156.572 | 35.541 | 1.95508 | 3 | 0 | 15 | 49.82 |
CC(C)C1=C(O)SC(N)=N1 | CC(C)c1nc(N)sc1O | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 158.226 | 42.2802 | 1.5543 | 4 | 2 | 20 | 59.14 |
CC1=C(CN)NC(=S)NC1 | CC1=C(CN)NC(=S)NC1 | true | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 157.242 | 45.4908 | -0.3032 | 2 | 3 | 21 | 50.08 |
CN=C1C=NNC(C)=C1Cl | CN=c1cn[nH]c(C)c1Cl | false | CCC1CCCC(C)C1C | N=c1cc[nH]nc1 | 157.604 | 39.8217 | 0.90202 | 2 | 1 | 18 | 41.04 |
NC1=CN=C2CNC2=C1Cl | Nc1cnc2c(c1Cl)NC2 | false | CC1CCC2CCC2C1C | c1cnc2c(c1)NC2 | 155.588 | 40.9861 | 1.2427 | 3 | 2 | 16 | 50.94 |
CNC12CC1NCS2(=O)=O | CNC12CC1NCS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)CNC2CC21 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 58.2 |
CCC(=O)NC1=NSN=C1 | CCC(=O)Nc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 157.198 | 38.8297 | 0.8866 | 4 | 1 | 17 | 54.88 |
NC1=CS(=O)(=O)CC=CO1 | NC1=CS(=O)(=O)CC=CO1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=COC=CC1 | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
OCC=CNC(=S)NC=N | N=CNC(=S)NC=CCO | false | CCCCCC(C)CCC | 159.214 | 43.8789 | -0.43643 | 3 | 4 | 19 | 68.14 | |
CCC(N)C1=CC=C(O)S1 | CCC(N)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.238 | 43.2032 | 1.8635 | 3 | 2 | 21 | 46.25 |
N=C1N=CN2C1CS2(=O)=O | N=C1N=CN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | N=C1N=CN2C1CS2(=O)=O | 159.17 | 35.6325 | -0.98043 | 3 | 1 | 15 | 73.59 |
CCCC1CC1S(O)(=O)=O | CCCC1CC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CC1 | 164.226 | 38.3516 | 1.0628 | 2 | 1 | 22 | 54.37 |
NC1=CN2CS(=O)(=O)C2=C1 | Nc1cc2n(c1)CS2(=O)=O | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Cn2cccc21 | 158.182 | 36.0302 | -0.1849 | 4 | 1 | 16 | 65.09 |
OC1=C(C2CN2)C(Cl)=CO1 | Oc1occ(Cl)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)co1 | 159.572 | 36.1265 | 1.2829 | 3 | 2 | 16 | 55.31 |
ClC1=COC(C#C)=C1C#C | C#Cc1occ(Cl)c1C#C | false | CCC1CCC(C)C1CC | c1ccoc1 | 150.564 | 39.588 | 1.8956 | 1 | 0 | 13 | 13.14 |
NC(=N)NS(=O)(=O)C1CC1 | N=C(N)NS(=O)(=O)C1CC1 | false | CC(C)CC(C)(C)C1CC1 | C1CC1 | 163.202 | 36.9916 | -1.03833 | 3 | 3 | 19 | 96.04 |
OC1=C(C=NS1)C(=C)C#C | C#CC(=C)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 151.19 | 41.6458 | 1.4951 | 3 | 1 | 15 | 33.12 |
CCC(=C)C(O)S(C)(=O)=O | C=C(CC)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
CCOC=CC1=NC=NS1 | CCOC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
CC1CC(C)=CS(=O)(=O)C1 | CC1=CS(=O)(=O)CC(C)C1 | false | CC1CC(C)CC(C)(C)C1 | O=S1(=O)C=CCCC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
C=C1C2CC2S(=O)(=O)C1=C | C=C1C(=C)S(=O)(=O)C2CC12 | false | CC1C2CC2C(C)(C)C1C | C=C1C(=C)S(=O)(=O)C2CC12 | 156.206 | 39.0948 | 0.8732 | 2 | 0 | 18 | 34.14 |
C=C1CCC(C#C)S1(=O)=O | C#CC1CCC(=C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1CCCS1(=O)=O | 156.206 | 39.9148 | 0.7105 | 2 | 0 | 18 | 34.14 |
CC1=CN(NC=O)C=C1Cl | Cc1cn(NC=O)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 158.588 | 39.6037 | 1.14982 | 2 | 1 | 17 | 34.03 |
CC1=CCNC2=CSC=C12 | CC1=CCNc2cscc21 | false | CC1CCCC2CCCC12 | C1=Cc2cscc2NC1 | 151.234 | 46.4597 | 2.5769 | 2 | 1 | 19 | 12.03 |
CC1C(C)S(=O)(=O)C1C#C | C#CC1C(C)C(C)S1(=O)=O | false | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 158.222 | 40.1668 | 0.4412 | 2 | 0 | 20 | 34.14 |
CNC(CN)C1=CC=CS1 | CNC(CN)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.254 | 45.1741 | 0.9673 | 3 | 2 | 22 | 38.05 |
CC1=C(NCCN)C=CS1 | Cc1sccc1NCCN | false | CCCCC1CCCC1C | c1ccsc1 | 156.254 | 46.6001 | 1.42712 | 3 | 2 | 22 | 38.05 |
CCC1CCN(C1)C(N)=S | CCC1CCN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1CCNC1 | 158.27 | 46.7564 | 0.9619 | 1 | 1 | 24 | 29.26 |
OC1=C2NC3CC3C2=NS1 | Oc1snc2c1NC1CC21 | false | CC1CCC2C1CC1CC12 | c1snc2c1NC1CC21 | 154.194 | 38.5475 | 1.1301 | 4 | 2 | 16 | 45.15 |
OCC1OC(C=C)S1(=O)=O | C=CC1OC(CO)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 63.6 |
CN=C1NC(N)=C(S1)C#C | C#Cc1sc(=NC)[nH]c1N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 153.21 | 42.5041 | 0.1702 | 3 | 2 | 17 | 54.17 |
CCOC1=C(O)C=C(C)S1 | CCOc1sc(C)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.222 | 41.8898 | 2.16082 | 3 | 1 | 20 | 29.46 |
COCC1=CC=C(S1)C#C | C#Cc1ccc(COC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 42.967 | 1.8758 | 2 | 0 | 18 | 9.23 |
O=S1(=O)CC(=CCO1)C#C | C#CC1=CCOS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCO1 | 158.178 | 36.6548 | -0.094 | 3 | 0 | 16 | 43.37 |
NC1=C(Cl)C(O)=C(S1)C#C | C#Cc1sc(N)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 173.624 | 43.3412 | 1.6706 | 3 | 2 | 14 | 46.25 |
CC1=CCC2=C1SNC2=O | CC1=CCc2c1s[nH]c2=O | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2c1CC=C2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
ClC1=CN2C=NOCC2=C1 | Clc1cc2n(c1)C=NOC2 | false | CC1CC2CCCCC2C1 | C1=NOCc2cccn21 | 156.572 | 38.121 | 1.4631 | 3 | 0 | 15 | 26.52 |
OCC1=CCCNC(=S)N1 | OCC1=CCCNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CCCN1 | 158.226 | 43.5222 | -0.2696 | 2 | 3 | 20 | 44.29 |
CCNCC1CS(=O)(=O)C1 | CCNCC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 163.242 | 40.6875 | -0.3595 | 3 | 1 | 23 | 46.17 |
CNC(C)C(=C)S(C)(=O)=O | C=C(C(C)NC)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 | |
CC(C#C)C(O)S(O)(=O)=O | C#CC(C)C(O)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 164.182 | 35.5524 | -0.5381 | 3 | 2 | 18 | 74.6 | |
OC1=CC(=N)N(CC=C)S1 | C=CCn1sc(O)cc1=N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 156.21 | 40.0255 | 0.92067 | 4 | 2 | 18 | 49.01 |
C=CC1=CSC2=C1COC2 | C=Cc1csc2c1COC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 152.218 | 42.903 | 2.4213 | 2 | 0 | 18 | 9.23 |
CCNCC1=NN=C(C)S1 | CCNCc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 157.242 | 42.0267 | 0.95602 | 4 | 1 | 21 | 37.81 |
CC12CNCC1NS2(=O)=O | CC12CNCC1NS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)NC2CNCC21 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 58.2 |
NC1C=CNC(=S)NC1=O | NC1C=CNC(=S)NC1=O | true | CC1CCCC(C)C(C)C1 | O=C1CC=CNC(=S)N1 | 157.198 | 40.9918 | -1.1683 | 3 | 3 | 17 | 67.15 |
CNC(=S)N1CCN=C1C | CNC(=S)N1CCN=C1C | true | CCC(C)C1CCCC1C | C1=NCCN1 | 157.242 | 46.3397 | 0.2247 | 2 | 1 | 21 | 27.63 |
CC(N)(C=C)C1=NSN=C1 | C=CC(C)(N)c1cnsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsn1 | 155.226 | 41.6454 | 0.898 | 4 | 1 | 19 | 51.8 |
CC1=C(NC=O)SN=C1N | Cc1c(N)nsc1NC=O | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.198 | 40.9501 | 0.60202 | 4 | 2 | 17 | 68.01 |
COC1=C2C=CSC2=NS1 | COc1snc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2s1 | 171.246 | 44.049 | 2.3664 | 4 | 0 | 15 | 22.12 |
OC1CC2=CSN=C2C1=C | C=C1c2nscc2CC1O | false | CC1CC2CCCC2C1C | C=C1CCc2csnc21 | 153.206 | 40.8588 | 1.0733 | 3 | 1 | 17 | 33.12 |
NC1=CC2=C(S1)C1CN1C2 | Nc1cc2c(s1)C1CN1C2 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)C1CN1C2 | 152.222 | 41.8824 | 1.2006 | 3 | 1 | 18 | 29.03 |
CNC1=CSC(=N1)C(C)=O | CNc1csc(C(C)=O)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
O=C1NC=NC2=CSC=C12 | O=c1[nH]cnc2cscc12 | false | CC1CCCC2CCCC12 | O=c1[nH]cnc2cscc12 | 152.178 | 40.2407 | 0.9846 | 3 | 1 | 14 | 45.75 |
C1OC1C=CC1=CSN=N1 | C(=CC1CO1)c1csnn1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CO1)c1csnn1 | 154.194 | 38.683 | 0.9501 | 4 | 0 | 16 | 38.31 |
ON1C(C#C)C(=C)NC1=S | C#CC1C(=C)NC(=S)N1O | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 154.194 | 41.1202 | 0.0812 | 2 | 2 | 16 | 35.5 |
CN=C1N=C(SN1O)C=C | C=Cc1nc(=NC)n(O)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 157.198 | 38.8665 | 0.3554 | 5 | 1 | 17 | 50.41 |
CN1C=CSC1=NC=NO | Cn1ccsc1=NC=NO | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 157.198 | 39.1315 | 0.4048 | 4 | 1 | 17 | 49.88 |
N=C1CC2OC2S(=O)(=O)N1 | N=C1CC2OC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | N=C1CC2OC2S(=O)(=O)N1 | 162.17 | 33.0602 | -0.98833 | 4 | 2 | 16 | 82.55 |
CC1=CC(C)=C(Cl)C(C)=N1 | Cc1cc(C)c(Cl)c(C)n1 | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 155.628 | 43.458 | 2.66026 | 1 | 0 | 20 | 12.89 |
NCCC1=CC(N)=C(O)S1 | NCCc1cc(N)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 158.226 | 43.1546 | 0.5371 | 4 | 3 | 20 | 72.27 |
CC(N(C)C)C1=NC=NS1 | CC(c1ncns1)N(C)C | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 157.242 | 42.011 | 1.1607 | 4 | 0 | 21 | 29.02 |
CC1=NSC2=C1N(O)C=C2 | Cc1nsc2ccn(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2sncc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC1C(NS1(=O)=O)C=NO | CC1C(C=NO)NS1(=O)=O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 164.186 | 35.584 | -0.8635 | 4 | 2 | 18 | 78.76 |
CC(C)C1=C(N)NC(=N)S1 | CC(C)c1sc(=N)[nH]c1N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 157.242 | 43.0258 | 1.26127 | 3 | 3 | 21 | 65.66 |
ClC1=C(OC=C1C#C)C=C | C#Cc1coc(C=C)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 152.58 | 41.744 | 2.5573 | 1 | 0 | 15 | 13.14 |
CN1NCC2(CO2)S1(=O)=O | CN1NCC2(CO2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NNCC12CO2 | 164.186 | 33.3685 | -1.5073 | 4 | 1 | 18 | 61.94 |
CC1=CSC2=C1C=C(O)O2 | Cc1csc2oc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
OC1=CC(Cl)=CC=C1C=C | C=Cc1ccc(Cl)cc1O | false | CCC1CCC(C)CC1C | c1ccccc1 | 154.596 | 43.2078 | 2.6886 | 1 | 1 | 17 | 20.23 |
O=S1(=O)NC2=NNCC2=C1 | O=S1(=O)C=C2CNN=C2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CNN=C2N1 | 159.17 | 35.5762 | -1.28 | 4 | 2 | 15 | 70.56 |
COC1=CS(=O)(=O)C2OC12 | COC1=CS(=O)(=O)C2OC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2OC21 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 55.9 |
NC1=C(O)N=C(CC#C)S1 | C#CCc1nc(O)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 154.194 | 40.7282 | 0.6066 | 4 | 2 | 16 | 59.14 |
OCC1=CC2=C(C1)N=NS2 | OCC1=Cc2snnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2snnc2C1 | 154.194 | 38.6758 | 0.4699 | 4 | 1 | 16 | 46.01 |
NNS(=O)(=O)NC=CC#C | C#CC=CNS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 161.186 | 37.3516 | -1.569 | 3 | 3 | 17 | 84.22 |
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