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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CCC1=CN(N=C)C(=O)S1(=O)=O | C=CCC1=CN(N=C)C(=O)S1(=O)=O | true | CCCC1CC(CC)C(C)C1(C)C | O=C1NC=CS1(=O)=O | 200.219 | 48.6008 | 0.8699 | 4 | 0 | 21 | 66.81 |
OC12COC1C1CC(C2)S(=O)(=O)O1 | O=S1(=O)OC2CC1CC1(O)COC21 | false | CC1(C)CC2CC1CC1(C)CCC21 | O=S1(=O)OC2CC1CC1COC12 | 206.219 | 41.5046 | -0.9927 | 5 | 1 | 23 | 72.83 |
COC1=CC2NC3=C(SC=C3)C2C1 | COC1=CC2Nc3ccsc3C2C1 | false | CCC1CC2CC3CCCC3C2C1 | C1=CC2Nc3ccsc3C2C1 | 193.271 | 54.1797 | 2.5598 | 3 | 1 | 24 | 21.26 |
CN=C1SNC(=C1C)C1=NON=C1 | CN=c1s[nH]c(-c2cnon2)c1C | false | CCC1CCC(C2CCCC2)C1C | N=c1cc(-c2cnon2)[nH]s1 | 196.235 | 48.1857 | 0.96512 | 5 | 1 | 21 | 67.07 |
NC(=N)N1N=CCC(=C)CS1(=O)=O | C=C1CC=NN(C(=N)N)S(=O)(=O)C1 | false | CC1CCCC(C(C)C)C(C)(C)C1 | C=C1CC=NNS(=O)(=O)C1 | 202.239 | 49.7889 | -0.54263 | 4 | 2 | 23 | 99.61 |
CC1=CC(C=CNC=N)=C(S1)C=O | Cc1cc(C=CNC=N)c(C=O)s1 | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 194.259 | 55.3969 | 2.03639 | 3 | 2 | 23 | 52.95 |
CC1OC1(CO)C1CNS(=O)(=O)C1 | CC1OC1(CO)C1CNS(=O)(=O)C1 | true | CCC1(C2CCC(C)(C)C2)CC1C | O=S1(=O)CC(C2CO2)CN1 | 207.251 | 45.6433 | -1.3146 | 4 | 2 | 26 | 78.93 |
CC(=NN)C1=CNC(=S)NC=CC1 | CC(=NN)C1=CNC(=S)NC=CC1 | true | CCC(C)C1CCCCC(C)CC1 | S=C1NC=CCC=CN1 | 196.279 | 58.0058 | 0.5864 | 3 | 3 | 25 | 62.44 |
OC1COC1C#CS(=O)(=O)CC=C | C=CCS(=O)(=O)C#CC1OCC1O | false | CCCC(C)(C)CCC1CCC1C | C1COC1 | 202.231 | 47.5066 | -0.6922 | 4 | 1 | 23 | 63.6 |
CNC(COC)C(C)C1=CSC=N1 | CNC(COC)C(C)c1cscn1 | false | CCCC(CC)C(C)C1CCCC1 | c1cscn1 | 200.307 | 55.2527 | 1.481 | 4 | 1 | 29 | 34.15 |
CN1C=C(O)C2=C1C(=O)OC=C2Cl | Cn1cc(O)c2c(Cl)coc(=O)c21 | false | CC1CCC(C)C2C(C)CC(C)C12 | O=c1occc2cc[nH]c12 | 199.593 | 48.1298 | 1.4905 | 4 | 1 | 19 | 55.37 |
CC1CC(C2CC12C)C1=CN=NS1 | CC1CC(c2cnns2)C2CC12C | false | CC1CC(C2CCCC2)C2CC12C | c1nnsc1C1CCC2CC21 | 194.303 | 52.645 | 2.6877 | 3 | 0 | 27 | 25.78 |
COC1=NS(=O)(=O)C2CC(=O)N2N1 | COC1=NS(=O)(=O)C2CC(=O)N2N1 | true | CCC1CC2C(C)CC2C(C)(C)C1 | O=C1CC2N1NC=NS2(=O)=O | 205.195 | 41.7505 | -1.6048 | 5 | 1 | 20 | 88.07 |
CC1C2(O)COC1(C)S(=O)(=O)C2=C | C=C1C2(O)COC(C)(C2C)S1(=O)=O | false | CC1C2(C)CCC(C)(C2C)C1(C)C | C=C1C2COC(C2)S1(=O)=O | 204.247 | 46.5306 | 0.0421 | 4 | 1 | 25 | 63.6 |
C1NC2C=CC(CC12)C1=CC=CS1 | C1=CC2NCC2CC1c1cccs1 | false | C1CCC(C2CCC3CCC3C2)C1 | C1=CC2NCC2CC1c1cccs1 | 191.299 | 56.0977 | 2.3796 | 2 | 1 | 26 | 12.03 |
NCC1=CNN(C1=O)C1=CSC=C1 | NCc1c[nH]n(-c2ccsc2)c1=O | false | CCC1CCC(C2CCCC2)C1C | O=c1cc[nH]n1-c1ccsc1 | 195.247 | 52.1581 | 0.6858 | 4 | 2 | 22 | 63.81 |
CC(C)NC1C2OC2S(=O)(=O)C1O | CC(C)NC1C2OC2S(=O)(=O)C1O | true | CC(C)CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2OC21 | 207.251 | 45.6473 | -1.1753 | 5 | 2 | 26 | 78.93 |
CC1NC(C)(CCN)C2=NSC=C12 | CC1NC(C)(CCN)c2nscc21 | false | CCCC1(C)CC(C)C2CCCC21 | c1snc2c1CNC2 | 197.307 | 54.6881 | 1.3713 | 4 | 2 | 28 | 50.94 |
OCC1=NSC(=C1)N1C=NC2CC12 | OCc1cc(N2C=NC3CC32)sn1 | false | CCC1CCC(C2CCC3CC32)C1 | C1=NC2CC2N1c1ccns1 | 195.247 | 51.2008 | 0.6246 | 5 | 1 | 22 | 48.72 |
CCN1OCC(=C)N(NC)S1(=O)=O | C=C1CON(CC)S(=O)(=O)N1NC | false | CCC1CCC(C)C(CC)C1(C)C | C=C1CONS(=O)(=O)N1 | 207.255 | 47.2905 | -0.5516 | 4 | 1 | 26 | 61.88 |
CN1C=C(OS(N)(=O)=O)C(=C1)C#N | Cn1cc(C#N)c(OS(N)(=O)=O)c1 | false | CCC1CC(C)CC1CC(C)(C)C | c1cc[nH]c1 | 201.207 | 43.8632 | -0.52092 | 5 | 1 | 20 | 98.11 |
NCC1OC=NOCC1S(N)(=O)=O | NCC1OC=NOCC1S(N)(=O)=O | true | CCC1CCCCCC1C(C)(C)C | C1=NOCCCO1 | 209.227 | 45.2666 | -2.0391 | 6 | 2 | 24 | 117 |
CC1NCC(CN)C2=C1C(C)=CS2 | Cc1csc2c1C(C)NCC2CN | false | CCC1CCC(C)C2C(C)CCC12 | c1cc2c(s1)CCNC2 | 196.319 | 57.2691 | 1.76302 | 3 | 2 | 29 | 38.05 |
C=C1CCCC#CC2=NN1SC2=O | C=C1CCCC#Cc2nn1sc2=O | false | CC1CC2CC1CCCCCC2C | C=C1CCCC#Cc2nn1sc2=O | 192.243 | 52.433 | 1.3109 | 4 | 0 | 21 | 34.89 |
CN1C(CCO)C2=CSC(C=O)=C12 | CN1c2c(csc2C=O)C1CCO | false | CCCC1C(C)C2C(CC)CCC12 | c1scc2c1CN2 | 197.259 | 52.5533 | 1.4339 | 4 | 1 | 24 | 40.54 |
OCCNC1=C(N2CC2)C(=O)SN1 | O=c1s[nH]c(NCCO)c1N1CC1 | false | CCCCC1CCC(C)C1C1CC1 | O=c1s[nH]cc1N1CC1 | 201.251 | 52.7282 | -0.3394 | 5 | 3 | 24 | 68.13 |
CC(NC1=NN=C(N)S1)(C=C)C#N | C=CC(C)(C#N)Nc1nnc(N)s1 | false | CCC(C)(CC)CC1CCC(C)C1 | c1nncs1 | 195.251 | 52.1591 | 1.00048 | 6 | 2 | 22 | 87.62 |
NC12CC1C(OC2)C1=CC(=O)SN1 | NC12COC(c3cc(=O)s[nH]3)C1C2 | false | CC1CCC(C2CCC3(C)CC23)C1 | O=c1cc(C2OCC3CC32)[nH]s1 | 198.247 | 48.6581 | 0.2251 | 4 | 2 | 23 | 68.11 |
CC1C=C2OCC(C)=C2N1C(N)=S | CC1=C2C(=CC(C)N2C(N)=S)OC1 | false | CC(C)C1C(C)CC2CCC(C)C21 | C1=C2NCC=C2OC1 | 196.275 | 54.8214 | 1.1222 | 2 | 1 | 25 | 38.49 |
CC1=C2CNCC2S(=O)(=O)C2CC12 | CC1=C2CNCC2S(=O)(=O)C2CC12 | true | CC1C2CCCC2C(C)(C)C2CC12 | O=S1(=O)C2CNCC2=CC2CC21 | 199.275 | 50.1725 | 0.0916 | 3 | 1 | 26 | 46.17 |
CS(=O)(=O)COC1C2CC1C=NN2 | CS(=O)(=O)COC1C2C=NNC1C2 | false | CC(C)(C)CCC1C2CCCC1C2 | C1=NNC2CC1C2 | 204.251 | 48.1065 | -0.6488 | 5 | 1 | 25 | 67.76 |
CN1C(=O)S(=O)(=O)N=C1C(=C)CN | C=C(CN)C1=NS(=O)(=O)C(=O)N1C | false | CCC(C)C1CC(C)(C)C(C)C1C | O=C1NC=NS1(=O)=O | 203.223 | 47.7082 | -0.705 | 4 | 1 | 22 | 92.83 |
CC(=O)COC(C)(C)C1=NSC=C1 | CC(=O)COC(C)(C)c1ccsn1 | false | CC(C)CCC(C)(C)C1CCCC1 | c1cnsc1 | 199.275 | 51.773 | 1.9838 | 4 | 0 | 26 | 39.19 |
CC1(C)CCC2CCC2S(=O)(=O)N1 | CC1(C)CCC2CCC2S(=O)(=O)N1 | true | CC1(C)CCC2CCC2C(C)(C)C1 | O=S1(=O)NCCCC2CCC21 | 203.307 | 51.8805 | 1.2568 | 2 | 1 | 30 | 46.17 |
O=C1C2CC3C1NC2C1=C3N=CS1 | O=C1C2CC3c4ncsc4C2NC13 | false | CC1C2CC3C1CC2C1CCCC31 | O=C1C2CC3c4ncsc4C2NC13 | 192.243 | 47.6337 | 0.8422 | 4 | 1 | 21 | 41.99 |
CNC(C=O)(C#C)C1=C(N)SN=N1 | C#CC(C=O)(NC)c1nnsc1N | false | CCC(CC)(CC)C1CCCC1C | c1csnn1 | 196.235 | 49.9561 | -0.6329 | 6 | 2 | 21 | 80.9 |
O=C1C2CC3(CO2)NCS(=O)(=O)C13 | O=C1C2CC3(CO2)NCS(=O)(=O)C13 | true | CC1C2CCC3(CCC(C)(C)C13)C2 | O=C1C2CC3(CO2)NCS(=O)(=O)C13 | 203.219 | 42.8055 | -1.5591 | 5 | 1 | 22 | 72.47 |
NN1C2C3C=CC(ONC1=S)C23O | NN1C(=S)NOC2C=CC3C1C23O | false | CC1CCC2CCC3C(C1C)C23C | S=C1NOC2C=CC3C(N1)C23 | 199.235 | 48.0009 | -1.3503 | 4 | 3 | 22 | 70.75 |
COS(=O)(=O)C1(N)CN2CC2C1=C | C=C1C2CN2CC1(N)S(=O)(=O)OC | false | CCC(C)(C)C1(C)CC2CC2C1C | C=C1CCN2CC12 | 204.251 | 47.3482 | -1.1284 | 5 | 1 | 25 | 72.4 |
COS(=O)(=O)OC=CCOC1CC1 | COS(=O)(=O)OC=CCOC1CC1 | true | CCC(C)(C)CCCCCC1CC1 | C1CC1 | 208.235 | 45.1278 | 0.5869 | 5 | 0 | 25 | 61.83 |
CN1C2C3C2S(=O)(=O)NC2C1C32N | CN1C2C3C2S(=O)(=O)NC2C1C23N | false | CC1C2C3C2C2(C)C(CC3(C)C)C12 | O=S1(=O)NC2C3NC4C(C32)C41 | 201.251 | 45.3789 | -2.3199 | 4 | 2 | 24 | 75.43 |
CCCCS(=O)(=O)N(CC)C(C)=O | CCCCS(=O)(=O)N(CC)C(C)=O | true | CCCCC(C)(C)C(CC)C(C)C | 207.295 | 51.7558 | 0.9847 | 3 | 0 | 30 | 54.45 | |
CNCC1=C(C)N=NC(CO)=C1Cl | CNCc1c(C)nnc(CO)c1Cl | false | CCCC1C(C)CCC(CC)C1C | c1ccnnc1 | 201.657 | 50.4655 | 0.65012 | 4 | 2 | 25 | 58.04 |
CCC1=C2C(N)C(CN)C2=C(N)S1 | CCc1sc(N)c2c1C(N)C2CN | false | CCC1CC(C)C2C(CC)C(C)C12 | c1scc2c1CC2 | 197.307 | 56.8332 | 0.9484 | 4 | 3 | 28 | 78.06 |
NC1=C(OCC=C)C(Cl)=C(N1)C#N | C=CCOc1c(N)[nH]c(C#N)c1Cl | false | CCCCC1C(C)CC(CC)C1C | c1cc[nH]c1 | 197.625 | 50.6221 | 1.68678 | 3 | 2 | 21 | 74.83 |
CC1=NN=C2N1C(=S)N1CC1C2=C | C=C1c2nnc(C)n2C(=S)N2CC12 | false | CC1CCC2C(C)C3CC3C(C)C12 | C=C1c2nncn2C(=S)N2CC12 | 192.247 | 52.283 | 0.43052 | 4 | 0 | 21 | 33.72 |
NN=CC1CN2C1C1CCN1C2=S | NN=CC1CN2C(=S)N3CCC3C12 | false | CCCC1CC2C(C)C3CCC3C12 | S=C1N2CCC2C2CCN12 | 196.279 | 54.3724 | -0.3959 | 3 | 1 | 25 | 44.86 |
CNN(CS(=O)(=O)COC=O)C=N | CNN(C=N)CS(=O)(=O)COC=O | false | CCCCC(C)(C)CC(CC)CC | 209.227 | 45.4852 | -1.46733 | 6 | 2 | 24 | 99.56 | |
ON(CC1=COCC1)C(=S)NC=C | C=CNC(=S)N(O)CC1=COCC1 | false | CCCC(C)C(C)CC1CCCC1 | C1=COCC1 | 200.263 | 53.0752 | 0.9998 | 3 | 2 | 25 | 44.73 |
OS(=O)(=O)CC1=NC(C=C)C2CN12 | C=CC1N=C(CS(=O)(=O)O)N2CC12 | false | CCC1CC(CC(C)(C)C)C2CC12 | C1=NCC2CN12 | 202.235 | 48.3296 | -0.4749 | 4 | 1 | 23 | 69.74 |
CC(=C)C1=CSC(NC(=N)NO)=C1 | C=C(C)c1csc(NC(=N)NO)c1 | false | CCC(C)CC1CCC(C(C)C)C1 | c1ccsc1 | 197.263 | 55.2986 | 2.10667 | 3 | 4 | 24 | 68.14 |
CC1=C(C#N)C2=C(OCOCC2)S1 | Cc1sc2c(c1C#N)CCOCO2 | false | CCC1C(C)CC2CCCCCC21 | c1cc2c(s1)OCOCC2 | 195.243 | 48.922 | 1.8372 | 4 | 0 | 22 | 42.25 |
NC1CC2NS(=O)(=O)C2(N)C2NC12 | NC1CC2NS(=O)(=O)C2(N)C2NC12 | true | CC1CC2CC(C)(C)C2(C)C2CC12 | O=S1(=O)NC2CCC3NC3C21 | 204.255 | 46.066 | -2.9856 | 5 | 4 | 25 | 120.15 |
CC1=CNC2=C1C=NNS(=O)(=O)O2 | Cc1c[nH]c2c1C=NNS(=O)(=O)O2 | false | CC1CCC2CC(C)(C)CCCC12 | O=S1(=O)NN=Cc2cc[nH]c2O1 | 201.207 | 45.8072 | -0.11618 | 4 | 2 | 20 | 83.55 |
OC1C(NC(=S)N(O)C1C#C)C#N | C#CC1C(O)C(C#N)NC(=S)N1O | false | CCC1CC(C)C(C)C(CC)C1C | S=C1NCCCN1 | 197.219 | 47.388 | -1.17942 | 4 | 3 | 20 | 79.52 |
O=C1COC(ON=C1)C1=NSC=C1 | O=C1C=NOC(c2ccsn2)OC1 | false | CC1CCCC(C2CCCC2)CC1 | O=C1C=NOC(c2ccsn2)OC1 | 198.203 | 45.391 | 0.7434 | 6 | 0 | 19 | 60.78 |
CC1=C(OS(=O)(=O)C#C)C2CC2C1 | C#CS(=O)(=O)OC1=C(C)CC2CC12 | false | CCC(C)(C)CC1C(C)CC2CC21 | C1=CC2CC2C1 | 198.243 | 47.7518 | 1.2373 | 3 | 0 | 23 | 43.37 |
CCOCOC1CS(=O)(=O)C2NC12 | CCOCOC1CS(=O)(=O)C2NC12 | true | CCCCCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2NC21 | 207.251 | 45.8645 | -0.9081 | 5 | 1 | 26 | 74.54 |
CN1CS(=O)(=O)C2=CCC(O)CC12 | CN1CS(=O)(=O)C2=CCC(O)CC21 | false | CC1CCC2C(C1)C(C)CC2(C)C | O=S1(=O)CNC2CCCC=C21 | 203.263 | 48.6616 | -0.2887 | 4 | 1 | 26 | 57.61 |
NC1=CSC=C1CCCC=CC#N | N#CC=CCCCc1cscc1N | false | CCCCCCCC1CCCC1C | c1ccsc1 | 192.287 | 56.4224 | 2.73278 | 3 | 1 | 25 | 49.81 |
C1C=COC(OC2=CSC=C2)C=C1 | C1=COC(Oc2ccsc2)C=CC1 | false | C1CCCC(CC2CCCC2)CC1 | C1=COC(Oc2ccsc2)C=CC1 | 194.255 | 52.717 | 2.9432 | 3 | 0 | 23 | 18.46 |
CN1C(COS(C)(=O)=O)C1(C)C=C | C=CC1(C)C(COS(C)(=O)=O)N1C | false | CCC1(C)C(C)C1CCC(C)(C)C | C1CN1 | 205.279 | 50.9488 | 0.2213 | 4 | 0 | 28 | 46.38 |
CC(NC=O)C1=C(N)N=CS1(=O)=O | CC(NC=O)C1=C(N)N=CS1(=O)=O | true | CCCC(C)C1C(C)CCC1(C)C | O=S1(=O)C=CN=C1 | 203.223 | 47.2869 | -1.2946 | 5 | 2 | 22 | 101.62 |
NS(=O)(=O)N(CC=C)C1=CSN=C1 | C=CCN(c1cnsc1)S(N)(=O)=O | false | CCCC(C1CCCC1)C(C)(C)C | c1cnsc1 | 219.291 | 52.7642 | 0.339 | 4 | 1 | 22 | 76.29 |
CC12C(CO)C1OC(C#C)S2(=O)=O | C#CC1OC2C(CO)C2(C)S1(=O)=O | false | CCC1CC2C(CC)C2(C)C1(C)C | O=S1(=O)COC2CC21 | 202.231 | 45.3946 | -0.8599 | 4 | 1 | 23 | 63.6 |
CCNS(=O)(=O)CC1=C(C)C=CN1 | CCNS(=O)(=O)Cc1[nH]ccc1C | false | CCCC(C)(C)CC1CCCC1C | c1cc[nH]c1 | 202.279 | 51.8302 | 0.76242 | 2 | 2 | 27 | 61.96 |
NS(=O)(=O)CNC=CC(=O)CC=C | C=CCC(=O)C=CNCS(N)(=O)=O | false | CCCC(C)CCCCC(C)(C)C | 204.251 | 50.0709 | -0.5191 | 4 | 2 | 25 | 89.26 | |
NC1=NSC(=O)N1C=CC(=C)C=O | C=C(C=O)C=Cn1c(N)nsc1=O | false | CCC(C)CCC1C(C)CCC1C | O=c1[nH]cns1 | 197.219 | 51.3204 | 0.1128 | 6 | 1 | 20 | 77.98 |
CN1OC2=CSN=C2C=CS1(=O)=O | CN1Oc2csnc2C=CS1(=O)=O | false | CC1CC2CCCC2CCC1(C)C | O=S1(=O)C=Cc2nscc2ON1 | 218.259 | 48.4588 | 0.6828 | 5 | 0 | 19 | 59.5 |
N=CN1CS(=O)(=O)C2=CN=CN=C12 | N=CN1CS(=O)(=O)c2cncnc21 | false | CCC1CC(C)(C)C2CCCCC12 | O=S1(=O)CNc2ncncc21 | 198.207 | 45.3475 | -0.36513 | 5 | 1 | 19 | 87.01 |
CS(=O)(=O)NN1C=NCC1=CCN | CS(=O)(=O)NN1C=NCC1=CCN | true | CCCC1CCCC1CC(C)(C)C | C=C1CN=CN1 | 204.255 | 50.3149 | -1.3629 | 5 | 2 | 25 | 87.79 |
CC1C(NNC(N)=S)C1C(C)(C)C | CC1C(NNC(N)=S)C1C(C)(C)C | true | CC(C)CCC1C(C)C1C(C)(C)C | C1CC1 | 201.339 | 58.9538 | 1.0048 | 2 | 3 | 32 | 50.08 |
CC1(COC1)C(=C)OS(=O)(=O)C#C | C#CS(=O)(=O)OC(=C)C1(C)COC1 | false | CCC(C)(C)CC(C)C1(C)CCC1 | C1COC1 | 202.231 | 46.9038 | 0.4737 | 4 | 0 | 23 | 52.6 |
NCC(CN)C1=CC=C(NC=N)S1 | N=CNc1ccc(C(CN)CN)s1 | false | CCCC1CCC(C(CC)CC)C1 | c1ccsc1 | 198.295 | 57.5752 | 0.76807 | 4 | 4 | 27 | 87.92 |
COS(=O)(=O)C1CNC2(C)C(N)C12 | COS(=O)(=O)C1CNC2(C)C(N)C12 | true | CCC(C)(C)C1CCC2(C)C(C)C12 | C1CC2CC2N1 | 206.267 | 47.5899 | -1.3498 | 5 | 2 | 27 | 81.42 |
CC(=CC1=NC(=O)SN1)C1COC1 | CC(=Cc1nc(=O)s[nH]1)C1COC1 | false | CC1CCC(CC(C)C2CCC2)C1 | O=c1nc(C=CC2COC2)[nH]s1 | 198.247 | 50.6947 | 0.8811 | 4 | 1 | 23 | 54.98 |
CC(NC(N)=S)C1N=CNC1C#C | C#CC1NC=NC1C(C)NC(N)=S | false | CCC1CCCC1C(C)CC(C)C | C1=NCCN1 | 196.279 | 57.4198 | -0.79 | 3 | 3 | 25 | 62.44 |
CC1CCC2=C(N=C(N)S2)C(=O)N1 | CC1CCc2sc(N)nc2C(=O)N1 | false | CC1CCC2CC(C)CC2C(C)C1 | O=C1NCCCc2scnc21 | 197.263 | 51.7756 | 0.7898 | 4 | 2 | 24 | 68.01 |
C=C1N=CNS(=O)(=O)COCC#C1 | C=C1C#CCOCS(=O)(=O)NC=N1 | false | CC1CCCCCC(C)(C)CCC1 | C=C1C#CCOCS(=O)(=O)NC=N1 | 200.219 | 48.2825 | -0.5611 | 4 | 1 | 21 | 67.76 |
COC1OC(=CC1O)C1=NSC=C1 | COC1OC(c2ccsn2)=CC1O | false | CCC1CC(C2CCCC2)CC1C | C1=C(c2ccsn2)OCC1 | 199.231 | 47.9798 | 0.8476 | 5 | 1 | 22 | 51.58 |
C=CC(NC1=NN=CS1)(C=O)C#C | C#CC(C=C)(C=O)Nc1nncs1 | false | CCC(CC)(CC)CC1CCCC1 | c1nncs1 | 193.231 | 51.3567 | 0.7069 | 5 | 1 | 20 | 54.88 |
NC(=N)OC1CC2=C(Cl)C(O)=C1N2 | N=C(N)OC1Cc2[nH]c1c(O)c2Cl | false | CC(C)CC1CC2CC1C(C)C2C | c1cc2[nH]c1CC2 | 201.613 | 46.9116 | 0.88097 | 3 | 4 | 21 | 95.12 |
CCC(O)C(=NC)N1C=CSC1=O | CCC(O)C(=NC)n1ccsc1=O | false | CCC(C)C(CC)C1CCCC1C | O=c1[nH]ccs1 | 200.263 | 53.6338 | 0.5571 | 5 | 1 | 25 | 54.59 |
CCOC(C=O)=CCCS(C)(=O)=O | CCOC(C=O)=CCCS(C)(=O)=O | true | CCCC(CC)CCCC(C)(C)C | 206.263 | 50.1008 | 0.5404 | 4 | 0 | 27 | 60.44 | |
C=C1OC(NC2=NSC=C12)=CC=O | C=C1OC(=CC=O)Nc2nscc21 | false | CCCC1CC(C)C2CCCC2C1 | C=C1Nc2nscc2C(=C)O1 | 194.215 | 50.0027 | 1.5962 | 5 | 1 | 19 | 51.22 |
CC(N)CNCC(C=C)S(O)(=O)=O | C=CC(CNCC(C)N)S(=O)(=O)O | false | CCC(CCCC(C)C)C(C)(C)C | 208.283 | 52.0527 | -0.6344 | 4 | 3 | 29 | 92.42 | |
CN1C(CO)C2(C)CC=CN2C1=S | CN1C(=S)N2C=CCC2(C)C1CO | false | CCC1C(C)C(C)C2CCCC12C | S=C1NCC2CC=CN12 | 198.291 | 55.2358 | 0.5557 | 2 | 1 | 27 | 26.71 |
NCC1OCC=CC2=C1C(N)=NS2 | NCC1OCC=Cc2snc(N)c21 | false | CCC1CCCCC2CCC(C)C12 | C1=Cc2sncc2COC1 | 197.263 | 53.3078 | 0.7685 | 5 | 2 | 24 | 74.16 |
CC1NCC2C1N1C=C(N)C(Cl)=C21 | CC1NCC2c3c(Cl)c(N)cn3C12 | false | CC1CC2C3C(C)CCC3C2C1C | c1cc2n(c1)C1CNCC21 | 197.669 | 53.0971 | 1.3537 | 3 | 2 | 25 | 42.98 |
CC(=O)C1C(OS1(=O)=O)C(=C)C#N | C=C(C#N)C1OS(=O)(=O)C1C(C)=O | false | CCC(C)C1CC(C)(C)C1C(C)C | O=S1(=O)CCO1 | 201.203 | 43.0148 | -0.24762 | 5 | 0 | 20 | 84.23 |
CNC(CC1(C)CC1)S(=O)(=O)NN | CNC(CC1(C)CC1)S(=O)(=O)NN | true | CCC(CC1(C)CC1)C(C)(C)CC | C1CC1 | 207.299 | 51.0486 | -0.4848 | 4 | 3 | 30 | 84.22 |
CC1=CSC(=C1)C(O)C=CNC=N | Cc1csc(C(O)C=CNC=N)c1 | false | CCCCCC(C)C1CCC(C)C1 | c1ccsc1 | 196.275 | 55.0752 | 1.80029 | 3 | 3 | 25 | 56.11 |
COC1=C(C=O)C2=C(C1)N=C(C)S2 | COC1=C(C=O)c2sc(C)nc2C1 | false | CCC1CC2CC(C)CC2C1CC | C1=Cc2scnc2C1 | 195.243 | 50.548 | 1.56402 | 4 | 0 | 22 | 39.19 |
N(C1=NSC=C1)C1=CC=NOC=N1 | C1=NOC=NC(Nc2ccsn2)=C1 | false | C1CCCC(CC2CCCC2)CC1 | C1=NOC=NC(Nc2ccsn2)=C1 | 194.219 | 51.8887 | 1.4407 | 6 | 1 | 19 | 58.87 |
NS(=O)(=O)CN1CC2CCC1CO2 | NS(=O)(=O)CN1CC2CCC1CO2 | true | CC(C)(C)CC1CC2CCC1CC2 | C1CC2CNC1CO2 | 206.267 | 47.4422 | -0.9044 | 4 | 1 | 27 | 72.63 |
CCN(NCC=CNC(N)=S)C=O | CCN(C=O)NCC=CNC(N)=S | false | CCC(CC)CCCCCC(C)C | 202.283 | 55.5078 | -0.6838 | 3 | 3 | 27 | 70.39 | |
CNCC1NC1C=C(C)S(N)(=O)=O | CNCC1NC1C=C(C)S(N)(=O)=O | true | CCCC1CC1CC(C)C(C)(C)C | C1CN1 | 205.283 | 51.5026 | -1.2615 | 4 | 3 | 28 | 94.13 |
CC(C)=C1C2OC2S(=O)(=O)C11CO1 | CC(C)=C1C2OC2S(=O)(=O)C12CO2 | false | CC(C)C1C2CC2C(C)(C)C12CC2 | C=C1C2OC2S(=O)(=O)C12CO2 | 202.231 | 44.6378 | 0.2026 | 4 | 0 | 23 | 59.2 |
CC1(O)CC2CC2(C1)NS(N)(=O)=O | CC1(O)CC2CC2(NS(N)(=O)=O)C1 | false | CC(C)(C)CC12CC1CC(C)(C)C2 | C1CC2CC2C1 | 206.267 | 46.9387 | -0.917 | 3 | 3 | 27 | 92.42 |
OCC1=C(C=NNCC=O)N=CS1 | O=CCNN=Cc1ncsc1CO | false | CCCCCCC1CCCC1CC | c1cscn1 | 199.235 | 49.6975 | -0.2422 | 6 | 2 | 22 | 74.58 |
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