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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1N(CC1=O)N1SC(C=C1)=NO | CC1C(=O)CN1n1ccc(=NO)s1 | false | CCC1CCC(C2CC(C)C2C)C1 | N=c1ccn(N2CC(=O)C2)s1 | 199.235 | 47.2115 | -0.2513 | 6 | 1 | 22 | 57.83 |
S=C1NN=C(CCC2(CC2)N1)C#C | C#CC1=NNC(=S)NC2(CC1)CC2 | false | CCC1CCC(C)CC2(CC1)CC2 | S=C1NN=CCCC2(CC2)N1 | 193.275 | 56.3364 | 0.7661 | 2 | 2 | 24 | 36.42 |
CN=C1NC(=S)N(CCO1)C(C)=N | CN=C1NC(=S)N(C(C)=N)CCO1 | false | CCC1CCCC(C(C)C)C(C)C1 | N=C1NC(=S)NCCO1 | 200.267 | 55.1514 | 0.17607 | 4 | 2 | 25 | 60.71 |
NCC1CC2NC1CC1=C2SN=N1 | NCC1CC2NC1Cc1nnsc12 | false | CCC1CC2CC1CC1CCCC12 | C1CC2NC1Cc1nnsc12 | 196.279 | 50.4391 | 0.0721 | 5 | 2 | 25 | 63.83 |
CCNCC1N2C(=NSC2=N)C1=O | CCNCC1C(=O)c2nsc(=N)n21 | false | CCCCC1C(C)C2CCC(C)C12 | N=c1snc2n1CC2=O | 198.251 | 47.8699 | -0.22903 | 6 | 2 | 23 | 70.77 |
CCCC=CN1C(=N)SN(O)C1=N | CCCC=Cn1c(=N)sn(O)c1=N | false | CCCCCC1C(C)CC(C)C1C | N=c1[nH]sc(=N)[nH]1 | 200.267 | 49.4309 | 0.81814 | 6 | 3 | 25 | 77.79 |
OC(CC(=C)C1=CC(=O)SN1)C#C | C#CC(O)CC(=C)c1cc(=O)s[nH]1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 195.243 | 53.4305 | 0.8338 | 3 | 2 | 22 | 53.09 |
OCC(ON=CC1=NSN=C1)C=C | C=CC(CO)ON=Cc1cnsn1 | false | CCC(CC)CCCC1CCCC1 | c1cnsn1 | 199.235 | 49.6588 | 0.4355 | 6 | 1 | 22 | 67.6 |
CN=C1SN=C2CCCC(C#C)N12 | C#CC1CCCc2nsc(=NC)n21 | false | CCC1CCCC2CCC(CC)C12 | N=c1snc2n1CCCC2 | 193.275 | 52.399 | 0.9857 | 4 | 0 | 24 | 30.18 |
CC1CC2=C(NC3CC13)OC=C2Cl | CC1Cc2c(Cl)coc2NC2CC12 | false | CC1CCC2CC3CC3C(C)CC12 | c1cc2c(o1)NC1CC1CC2 | 197.665 | 52.1037 | 2.9256 | 2 | 1 | 25 | 25.17 |
CC1=C(SC=C1)N1CC(N)C1CO | Cc1ccsc1N1CC(N)C1CO | false | CCC1C(C)CC1C1CCCC1C | c1csc(N2CCC2)c1 | 198.291 | 55.2512 | 0.56472 | 4 | 2 | 27 | 49.49 |
CCC1=NOC2=C1SC(=N2)N(C)C | CCc1noc2nc(N(C)C)sc12 | false | CCC1CCC2CC(C(C)C)CC12 | c1nc2oncc2s1 | 197.263 | 53.386 | 1.9127 | 5 | 0 | 24 | 42.16 |
ONC1=CC2=CSC=C2OC1C#C | C#CC1Oc2cscc2C=C1NO | false | CCC1CC2CCCC2CC1CC | C1=Cc2cscc2OC1 | 193.227 | 50.4672 | 1.462 | 4 | 2 | 20 | 41.49 |
CNC1CC11C=CC(=C)CS1(=O)=O | C=C1C=CC2(CC2NC)S(=O)(=O)C1 | false | CCC1CC12CCC(C)CC2(C)C | C=C1C=CC2(CC2)S(=O)(=O)C1 | 199.275 | 52.2625 | 0.2577 | 3 | 1 | 26 | 46.17 |
OCCN(CC1=C(O)N=CS1)N=C | C=NN(CCO)Cc1scnc1O | false | CCCC(CC)CC1CCCC1C | c1cscn1 | 201.251 | 50.8236 | 0.2586 | 6 | 2 | 24 | 68.95 |
CCC1CC(=O)CC2=CNSC2=N1 | CCC1CC(=O)CC2=CNSC2=N1 | true | CCC1CC(C)CC2CCCC2C1 | O=C1CCN=C2SNC=C2C1 | 196.275 | 54.5647 | 1.6617 | 4 | 1 | 25 | 41.46 |
NC1C2C(O)CC(=C)C2NS1(=O)=O | C=C1CC(O)C2C1NS(=O)(=O)C2N | false | CC1CC(C)C2C1CC(C)(C)C2C | C=C1CCC2CS(=O)(=O)NC12 | 204.251 | 47.0727 | -1.4902 | 4 | 3 | 25 | 92.42 |
OC=C1N=C(C2CN2)N(O)S1(=O)=O | O=S1(=O)C(=CO)N=C(C2CN2)N1O | false | CCC1CC(C2CC2)C(C)C1(C)C | C=C1N=C(C2CN2)NS1(=O)=O | 205.195 | 42.4828 | -1.2518 | 6 | 3 | 20 | 112.14 |
OC1=CC2=C(S1)C=C1C=CCNN21 | Oc1cc2c(cc3n2NCC=C3)s1 | false | CC1CC2CC3CCCCC3C2C1 | C1=Cc2cc3sccc3n2NC1 | 192.243 | 54.7415 | 1.9787 | 4 | 2 | 21 | 37.19 |
N=C1NNCC2(CS(=O)(=O)C12)C#C | C#CC12CNNC(=N)C1S(=O)(=O)C2 | false | CCC12CCCC(C)C1C(C)(C)C2 | N=C1NNCC2CS(=O)(=O)C12 | 199.235 | 47.7059 | -1.51193 | 4 | 3 | 22 | 82.05 |
CCC1OC2CC1N(N=C)S2(=O)=O | C=NN1C2CC(OC2CC)S1(=O)=O | false | CCC1CC2CC1C(CC)C2(C)C | O=S1(=O)NC2COC1C2 | 204.251 | 47.6648 | 0.141 | 4 | 0 | 25 | 58.97 |
CC(NC(C)(CO)S(O)(=O)=O)C#C | C#CC(C)NC(C)(CO)S(=O)(=O)O | false | CCC(C)CC(C)(CC)C(C)(C)C | 207.251 | 48.4701 | -0.806 | 4 | 3 | 26 | 86.63 | |
O=C1NCCN=CN1C1=NSC=C1 | O=C1NCCN=CN1c1ccsn1 | false | CC1CCCCCC1C1CCCC1 | O=C1NCCN=CN1c1ccsn1 | 196.235 | 51.3507 | 0.701 | 4 | 1 | 21 | 57.59 |
CC1(CC=CC2=NSC(O)=C12)C#C | C#CC1(C)CC=Cc2nsc(O)c21 | false | CCC1(C)CCCC2CCC(C)C21 | C1=Cc2nscc2CC1 | 191.255 | 53.6148 | 2.1565 | 3 | 1 | 22 | 33.12 |
CC12OS(=O)(=O)CC1(O)C=CC2=C | C=C1C=CC2(O)CS(=O)(=O)OC12C | false | CC1CCC2(C)CC(C)(C)CC12C | C=C1C=CC2CS(=O)(=O)OC12 | 202.231 | 46.5066 | -0.0378 | 4 | 1 | 23 | 63.6 |
CC1=CSC(=C1N)C1=C(C)N=CS1 | Cc1csc(-c2scnc2C)c1N | false | CC1CCC(C2CCCC2C)C1C | c1csc(-c2cncs2)c1 | 210.327 | 59.3134 | 3.07064 | 4 | 1 | 23 | 38.91 |
CC(=NN(C=C)C(=S)NN=C)C#C | C#CC(C)=NN(C=C)C(=S)NN=C | false | CCCC(C)C(CC)CC(C)CC | 194.263 | 59.2607 | 0.9311 | 3 | 1 | 23 | 39.99 | |
CCCN(C(N)=S)C(=N)C(C)(C)O | CCCN(C(=N)C(C)(C)O)C(N)=S | false | CCCC(C(C)C)C(C)C(C)(C)C | 203.311 | 57.8069 | 0.69017 | 3 | 3 | 30 | 73.34 | |
CC1=NC(N)=C(S1)C=CC(O)C=O | Cc1nc(N)c(C=CC(O)C=O)s1 | false | CCC(C)CCC1CC(C)CC1C | c1cscn1 | 198.247 | 52.3682 | 0.60672 | 5 | 2 | 23 | 76.21 |
CC(=C)C1=CCS(=O)(=O)C1N1CC1 | C=C(C)C1=CCS(=O)(=O)C1N1CC1 | false | CC(C)C1CCC(C)(C)C1C1CC1 | O=S1(=O)CC=CC1N1CC1 | 199.275 | 52.0448 | 0.559 | 3 | 0 | 26 | 37.15 |
NNS(=O)(=O)C1CN1CC=CC#C | C#CC=CCN1CC1S(=O)(=O)NN | false | CCCCCC1CC1C(C)(C)CC | C1CN1 | 201.251 | 49.5769 | -1.3894 | 4 | 2 | 24 | 75.2 |
CC1(CCC=C1)C(=C)C1=CSN=C1 | C=C(c1cnsc1)C1(C)C=CCC1 | false | CC(C1CCCC1)C1(C)CCCC1 | C=C(c1cnsc1)C1C=CCC1 | 191.299 | 57.629 | 3.5126 | 2 | 0 | 26 | 12.89 |
CC(C)=CC(N)C=C(C)S(N)(=O)=O | CC(C)=CC(N)C=C(C)S(N)(=O)=O | true | CC(C)CC(C)CC(C)C(C)(C)C | 204.295 | 54.2706 | 0.4722 | 3 | 2 | 29 | 86.18 | |
CC1NC11CS(=O)(=O)N(C)N=C1C | CC1=NN(C)S(=O)(=O)CC12NC2C | false | CC1CC(C)C2(CC2C)CC1(C)C | O=S1(=O)CC2(C=NN1)CN2 | 203.267 | 49.9875 | -0.632 | 4 | 1 | 26 | 71.68 |
CC1CCC1CC1CN1C(=S)NO | CC1CCC1CC1CN1C(=S)NO | true | CCC(C)C1CC1CC1CCC1C | C1CC(CC2CN2)C1 | 200.307 | 54.5192 | 1.3705 | 2 | 2 | 29 | 35.27 |
CC(N)S(=O)(=O)N(C=N)C(C)(C)C | CC(N)S(=O)(=O)N(C=N)C(C)(C)C | true | CCC(C(C)(C)C)C(C)(C)C(C)C | 207.299 | 52.9449 | 0.32847 | 4 | 2 | 30 | 87.25 | |
CCC1NC1CC(C)NNC(N)=S | CCC1NC1CC(C)NNC(N)=S | true | CCC1CC1CC(C)CCC(C)C | C1CN1 | 202.327 | 58.1385 | -0.1468 | 3 | 4 | 31 | 72.02 |
NC1=C2C(=O)NSC2=C(S1)C1CO1 | Nc1sc(C2CO2)c2s[nH]c(=O)c12 | false | CC1CCC2C(C3CC3)CC(C)C12 | O=c1[nH]sc2c(C3CO3)scc12 | 214.271 | 53.4281 | 1.3046 | 5 | 2 | 19 | 71.41 |
CC(C)=C1CN(N=CO1)C(=S)NO | CC(C)=C1CN(C(=S)NO)N=CO1 | false | CCC(C)C1CCCC(C(C)C)C1 | C=C1CNN=CO1 | 201.251 | 52.1772 | 0.8195 | 4 | 2 | 24 | 57.09 |
C=COC1OCCNC2=C1SN=C2 | C=COC1OCCNc2cnsc21 | false | CCCC1CCCCC2CCCC12 | c1nsc2c1NCCOC2 | 198.247 | 50.5787 | 1.7439 | 5 | 1 | 23 | 43.38 |
CC1N2C(CCC2=O)CCS1(=O)=O | CC1N2C(=O)CCC2CCS1(=O)=O | false | CC1CCC2CCC(C)(C)C(C)C12 | O=C1CCC2CCS(=O)(=O)CN12 | 203.263 | 47.7338 | 0.1419 | 3 | 0 | 26 | 54.45 |
CCC1=C(OC=C1Cl)N1CC1C#N | CCc1c(Cl)coc1N1CC1C#N | false | CCC1CC1C1CCC(C)C1CC | c1coc(N2CC2)c1 | 196.637 | 49.843 | 2.20758 | 3 | 0 | 22 | 39.94 |
CCC1=NN2C=C(NC)SC2=NC1 | CCC1=NN2C=C(NC)SC2=NC1 | true | CCC1CCC2CC(CC)CC2C1 | C1=CN2N=CCN=C2S1 | 196.279 | 56.6007 | 1.1891 | 5 | 1 | 25 | 39.99 |
CNN1N=C2CC=CCCN=C1S2 | CNN1N=C2CC=CCCN=C1S2 | true | CCC1CC2CCCCCCC1C2 | C1=CCC2=NNC(=NCC1)S2 | 196.279 | 56.6007 | 1.1891 | 5 | 1 | 25 | 39.99 |
CN1C(C)=CSC1=NN1C=CC=N1 | Cc1csc(=Nn2cccn2)n1C | false | CC1CCC(CC2CCCC2)C1C | c1cnn(N=c2[nH]ccs2)c1 | 194.263 | 51.215 | 0.95552 | 5 | 0 | 23 | 35.11 |
CNN1C(OC(C)S1(=O)=O)=CCN | CNN1C(=CCN)OC(C)S1(=O)=O | false | CCCC1CC(C)C(C)(C)C1CC | C=C1NS(=O)(=O)CO1 | 207.255 | 47.5029 | -1.0711 | 5 | 2 | 26 | 84.66 |
CC1(C)NCC(NS1(=O)=O)C1CO1 | CC1(C)NCC(C2CO2)NS1(=O)=O | false | CC1(C)CCC(C2CC2)CC1(C)C | O=S1(=O)CNCC(C2CO2)N1 | 206.267 | 47.6652 | -0.9875 | 4 | 2 | 27 | 70.73 |
CC(CCNC(=S)N(C)O)C(N)=O | CC(CCNC(=S)N(C)O)C(N)=O | true | CC(C)C(C)CCCC(C)C(C)C | 205.283 | 53.1256 | -0.3066 | 3 | 3 | 28 | 78.59 | |
CCC(=C)OC1ON(C=C1)C(N)=S | C=C(CC)OC1C=CN(C(N)=S)O1 | false | CCC(C)CC1CCC(C(C)C)C1 | C1=CNOC1 | 200.263 | 53.1534 | 1.2573 | 3 | 1 | 25 | 47.72 |
O=C1NC2C=CC3=C(OC12)N=CS3 | O=C1NC2C=Cc3scnc3OC12 | false | CC1CC2CCC3CCCC3CC12 | O=C1NC2C=Cc3scnc3OC12 | 194.215 | 47.4947 | 0.4157 | 4 | 1 | 19 | 51.22 |
COC1=C(C)C2=C(S1)C(O)CCC2 | COc1sc2c(c1C)CCCC2O | false | CCC1CC2C(C)CCCC2C1C | c1cc2c(s1)CCCC2 | 198.287 | 53.5058 | 2.43482 | 3 | 1 | 27 | 29.46 |
NCC1CC1CNC1=NNC(=O)S1 | NCC1CC1CNc1n[nH]c(=O)s1 | false | CCC1CC1CCC1CCC(C)C1 | O=c1[nH]nc(NCC2CC2)s1 | 200.267 | 51.8758 | -0.1619 | 5 | 3 | 25 | 83.8 |
OCCC1CCN2C=CSC2=NN1 | OCCC1CCN2C=CSC2=NN1 | true | CCCC1CCC2CCCC2CC1 | C1=CN2CCCNN=C2S1 | 199.279 | 54.1155 | 0.5217 | 5 | 2 | 26 | 47.86 |
CN1C=CCC1=NC1=NC(C)=CS1 | Cc1csc(N=C2CC=CN2C)n1 | false | CC1CCC(CC2CCCC2C)C1 | C1=CNC(=Nc2nccs2)C1 | 193.275 | 55.466 | 2.33072 | 3 | 0 | 24 | 28.49 |
CC1=C2C(C#N)C3CC3C2=C(N)S1 | Cc1sc(N)c2c1C(C#N)C1CC21 | false | CCC1C2CC2C2C(C)CC(C)C12 | c1scc2c1CC1CC21 | 190.271 | 52.6704 | 2.363 | 3 | 1 | 23 | 49.81 |
CNC1C(C)C1C1=CC(NC)=CS1 | CNc1csc(C2C(C)C2NC)c1 | false | CCC1CCC(C2C(C)C2CC)C1 | c1csc(C2CC2)c1 | 196.319 | 58.6184 | 2.1111 | 3 | 2 | 29 | 24.06 |
COCCNC1=C(C)SC(=N1)C#N | COCCNc1nc(C#N)sc1C | false | CCCCCC1CC(CC)CC1C | c1cscn1 | 197.263 | 51.9317 | 1.3815 | 5 | 1 | 24 | 57.94 |
CC12CC(O1)C(NNC(N)=S)C2O | CC12CC(O1)C(NNC(N)=S)C2O | true | CC(C)CCC1C2CC(C)(C2)C1C | C1CC2CC1O2 | 203.267 | 50.7466 | -1.3851 | 4 | 4 | 26 | 79.54 |
CC1(C)C(C=CS1(=O)=O)N=CNO | CC1(C)C(N=CNO)C=CS1(=O)=O | false | CCCCC1CCC(C)(C)C1(C)C | O=S1(=O)C=CCC1 | 204.251 | 49.341 | 0.0828 | 4 | 2 | 25 | 78.76 |
CC1(O)CC2(N)CCOS(=O)(=O)C12 | CC1(O)CC2(N)CCOS(=O)(=O)C12 | true | CC1(C)CCCC2(C)CC(C)(C)C12 | O=S1(=O)OCCC2CCC21 | 207.251 | 45.436 | -1.0427 | 5 | 2 | 26 | 89.62 |
COCCC1COC(NC(N)=S)=C1 | COCCC1C=C(NC(N)=S)OC1 | false | CCCCC1CCC(CC(C)C)C1 | C1=COCC1 | 202.279 | 53.9391 | 0.3439 | 3 | 2 | 27 | 56.51 |
CC#CCC=NN1SC(=O)NC1=O | CC#CCC=Nn1sc(=O)[nH]c1=O | false | CCCCCCC1CC(C)CC1C | O=c1[nH]sc(=O)[nH]1 | 197.219 | 51.1567 | -0.1546 | 5 | 1 | 20 | 67.22 |
NCC1=C(C=CC1CO)S(O)(=O)=O | NCC1=C(S(=O)(=O)O)C=CC1CO | false | CCC1CCC(C(C)(C)C)C1CC | C1=CCC=C1 | 205.235 | 47.3448 | -0.7347 | 4 | 3 | 24 | 100.62 |
CC1N(C2CC1(C)C2)C(=S)NC=N | CC1N(C(=S)NC=N)C2CC1(C)C2 | false | CCCC(C)C1C2CC(C)(C2)C1C | C1NC2CC1C2 | 197.307 | 56.9474 | 1.34077 | 2 | 2 | 28 | 39.12 |
O=S1(=O)CCC1C1=C2NCC2=NO1 | O=S1(=O)CCC1c1onc2c1NC2 | false | CC1(C)CCC1C1CCC2CCC21 | O=S1(=O)CCC1c1onc2c1NC2 | 200.219 | 44.9745 | 0.4597 | 5 | 1 | 21 | 72.2 |
CC(C1N=CNCS1(=O)=O)N1CC1 | CC(C1N=CNCS1(=O)=O)N1CC1 | true | CC(C1CC1)C1CCCCC1(C)C | O=S1(=O)CNC=NC1CN1CC1 | 203.267 | 50.2375 | -0.9796 | 5 | 1 | 26 | 61.54 |
O=C1NC=C(S1)C1=CC2CC(C2)O1 | O=c1[nH]cc(C2=CC3CC(C3)O2)s1 | false | CC1CCC(C2CC3CC(C3)C2)C1 | O=c1[nH]cc(C2=CC3CC(C3)O2)s1 | 195.243 | 50.5137 | 1.5861 | 3 | 1 | 22 | 42.09 |
CC#CCC1=NN=C2SNOC2=N1 | CC#CCc1nnc2c(n1)ONS2 | false | CCCCC1CCC2CCCC2C1 | c1nnc2c(n1)ONS2 | 194.219 | 46.6017 | 0.3415 | 6 | 1 | 19 | 59.93 |
CC#CC1CC(C)NS(=O)(=O)N1O | CC#CC1CC(C)NS(=O)(=O)N1O | true | CCCC1CC(C)CC(C)(C)C1C | O=S1(=O)NCCCN1 | 204.251 | 46.998 | -0.3039 | 3 | 2 | 25 | 69.64 |
CC1=NN(N=C)C2=C(O)SC(N)=C12 | C=Nn1nc(C)c2c(N)sc(O)c21 | false | CCC1CC(C)C2C(C)CC(C)C12 | c1n[nH]c2cscc12 | 196.235 | 53.3712 | 1.15772 | 6 | 2 | 21 | 76.43 |
CN1SC2=NN(CC2=C1)C(C)=NO | CC(=NO)N1CC2=CN(C)SC2=N1 | false | CCC(C)C1CC2CC(C)CC2C1 | C1=C2CNN=C2SN1 | 198.251 | 52.4735 | 0.9006 | 5 | 1 | 23 | 51.43 |
O=S1(=O)C2CNC3(CC4CN4C13)C2 | O=S1(=O)C2CNC3(CC4CN4C31)C2 | false | CC1(C)C2CCC3(CC4CC4C31)C2 | O=S1(=O)C2CNC3(CC4CN4C31)C2 | 200.263 | 46.9575 | -1.0705 | 4 | 1 | 25 | 49.18 |
OCC1CC2C(C3=CSC=C23)C1=C | C=C1C(CO)CC2c3cscc3C12 | false | CCC1CC2C3CCCC3C2C1C | C=C1CCC2c3cscc3C12 | 192.283 | 54.1338 | 2.4973 | 2 | 1 | 25 | 20.23 |
CC1NC2C(C)NS(=O)(=O)C1C2=O | CC1NS(=O)(=O)C2C(=O)C1NC2C | false | CC1CC(C)(C)C2C(C)CC1C2C | O=C1C2CNS(=O)(=O)C1CN2 | 204.251 | 46.6982 | -1.3941 | 4 | 2 | 25 | 75.27 |
OCC(O)C1=C2NC3CC3C2=NS1 | OCC(O)c1snc2c1NC1CC21 | false | CCC(C)C1CCC2C3CC3CC12 | c1snc2c1NC1CC21 | 198.247 | 48.9283 | 0.4502 | 5 | 3 | 23 | 65.38 |
CN(C)C1C2N=C3N(NC=C3Cl)C12 | CN(C)C1C2N=C3C(Cl)=CNN3C21 | false | CC(C)C1C2CC3C(C)CCC3C21 | C1=CC2=NC3CC3N2N1 | 198.657 | 51.3967 | -0.0201 | 4 | 1 | 24 | 30.87 |
CCC1C2=NSN=C2C2=C1N=CS2 | CCC1c2nsnc2-c2scnc21 | false | CCC1C2CCCC2C2CCCC12 | c1nc2c(s1)-c1nsnc1C2 | 209.299 | 53.151 | 2.5169 | 5 | 0 | 20 | 38.67 |
C=C1C=CC2C(=C1)C1CC1S2(=O)=O | C=C1C=CC2C(=C1)C1CC1S2(=O)=O | true | CC1CCC2C(C1)C1CC1C2(C)C | C=C1C=CC2C(=C1)C1CC1S2(=O)=O | 194.255 | 50.9658 | 1.2243 | 2 | 0 | 23 | 34.14 |
O=CC1NC2C1CS(=O)(=O)C21CC1 | O=CC1NC2C1CS(=O)(=O)C21CC1 | true | CCC1CC2C1CC(C)(C)C21CC1 | O=S1(=O)CC2CNC2C12CC2 | 201.247 | 46.0175 | -0.8971 | 4 | 1 | 24 | 63.24 |
NC12CC1C1=NSC(CCO)=C1C2 | NC12Cc3c(nsc3CCO)C1C2 | false | CCCC1CCC2C1CC1(C)CC21 | c1snc2c1CC1CC21 | 196.275 | 50.8842 | 0.4188 | 4 | 2 | 25 | 59.14 |
CC1C(C=O)C2=CN3C=CSC3=C12 | CC1c2c(cn3ccsc23)C1C=O | false | CCC1C(C)C2C3CCCC3CC12 | c1cn2cc3c(c2s1)CC3 | 191.255 | 52.494 | 2.4004 | 3 | 0 | 22 | 21.48 |
CC#CC1OC=CS(=O)(=O)NC=C1 | CC#CC1C=CNS(=O)(=O)C=CO1 | false | CCCC1CCCC(C)(C)CCC1 | O=S1(=O)C=COCC=CN1 | 199.231 | 48.6585 | 0.3128 | 3 | 1 | 22 | 55.4 |
COC1=NC2=C(OC)SN=C2C1=O | COC1=Nc2c(nsc2OC)C1=O | false | CCC1CC2C(CC)CCC2C1C | O=C1C=Nc2csnc21 | 198.203 | 47.1005 | 1.0244 | 6 | 0 | 19 | 60.78 |
NC1(CNC1C1=CC(O)=CS1)C=C | C=CC1(N)CNC1c1cc(O)cs1 | false | CCC1(C)CCC1C1CCC(C)C1 | c1csc(C2CCN2)c1 | 196.275 | 53.8429 | 0.9815 | 4 | 3 | 25 | 58.28 |
CC12CNS(=O)(=O)OC1C2C1CN1 | CC12CNS(=O)(=O)OC1C2C1CN1 | true | CC1(C)CCC2(C)C(C1)C2C1CC1 | O=S1(=O)NCC2C(O1)C2C1CN1 | 204.251 | 45.1832 | -1.1725 | 4 | 2 | 25 | 77.34 |
CON=CC(C)(C)C1=CNSC1=O | CON=CC(C)(C)c1c[nH]sc1=O | false | CCCCC(C)(C)C1CCCC1C | O=c1cc[nH]s1 | 200.263 | 53.4667 | 1.3462 | 4 | 1 | 25 | 54.45 |
OC1=C(Cl)C(=CO1)C(C=C)C1CC1 | C=CC(c1coc(O)c1Cl)C1CC1 | false | CCC(C1CC1)C1CCC(C)C1C | c1cc(CC2CC2)co1 | 198.649 | 51.0448 | 3.3182 | 2 | 1 | 24 | 33.37 |
CN(C=CC1=CNC=C1)C(=S)NN | CN(C=Cc1cc[nH]c1)C(=S)NN | false | CCC(C)C(C)CCC1CCCC1 | c1cc[nH]c1 | 196.279 | 57.5108 | 0.6654 | 2 | 3 | 25 | 57.08 |
ONS(=O)(=O)C12CNC(C1)CCN2 | O=S(=O)(NO)C12CNC(CCN1)C2 | false | CCC(C)(C)C12CCCC(CC1)C2 | C1CC2CC(CN2)N1 | 207.255 | 45.6004 | -1.6535 | 5 | 4 | 26 | 90.46 |
CC(C)=CC1=C(ONC=O)SN=C1 | CC(C)=Cc1cnsc1ONC=O | false | CCCCC1CCCC1CC(C)C | c1cnsc1 | 198.247 | 51.2667 | 1.6061 | 4 | 1 | 23 | 51.22 |
OC1CCC=C(C1)N1C=CSC1=N | N=c1sccn1C1=CCCC(O)C1 | false | CC1CCCC(C2CCCC2C)C1 | N=c1sccn1C1=CCCCC1 | 196.275 | 52.2945 | 1.41477 | 4 | 2 | 25 | 49.01 |
O=CC12CCC1NC(=S)NC(=O)N2 | O=CC12CCC1NC(=S)NC(=O)N2 | true | CCC12CCC1CC(C)CC(C)C2 | O=C1NC(=S)NC2CCC2N1 | 199.235 | 49.2181 | -0.7262 | 3 | 3 | 22 | 70.23 |
NC1=CS(=O)(=O)C(O)C(O)C=CC1 | NC1=CS(=O)(=O)C(O)C(O)C=CC1 | true | CC1CCCC(C)C(C)C(C)(C)C1 | O=S1(=O)C=CCC=CCC1 | 205.235 | 46.9608 | -1.1595 | 5 | 3 | 24 | 100.62 |
C=CCN1C2CC3CC(C12)S3(=O)=O | C=CCN1C2CC3CC(C21)S3(=O)=O | false | CCCC1C2CC3CC(C12)C3(C)C | O=S1(=O)C2CC3NC3C1C2 | 199.275 | 50.2088 | 0.1846 | 3 | 0 | 26 | 37.15 |
NC=C(C#N)C1=CN(SC1=O)C=N | N#CC(=CN)c1cn(C=N)sc1=O | false | CCC1CC(C)C(C(CC)CC)C1 | O=c1cc[nH]s1 | 194.219 | 50.5381 | 0.18815 | 6 | 2 | 19 | 95.66 |
CNC(=S)NC1COC(COC)C1 | CNC(=S)NC1COC(COC)C1 | true | CCCC1CCC(CC(C)CC)C1 | C1CCOC1 | 204.295 | 54.8144 | -0.1158 | 3 | 2 | 29 | 42.52 |
CC1=NN=CCOC(=C)S(=O)(=O)N1 | C=C1OCC=NN=C(C)NS1(=O)=O | false | CC1CCCCCC(C)C(C)(C)C1 | C=C1OCC=NN=CNS1(=O)=O | 203.223 | 48.7485 | -0.1886 | 5 | 1 | 22 | 80.12 |
CN(C)S(=O)(=O)C=C(N)C#CCN | CN(C)S(=O)(=O)C=C(N)C#CCN | true | CCCCC(C)CC(C)(C)C(C)C | 203.267 | 51.7076 | -1.36 | 4 | 2 | 26 | 89.42 | |
CC(C)OCCC1=C(C)C=C(N)S1 | Cc1cc(N)sc1CCOC(C)C | false | CC(C)CCCC1CC(C)CC1C | c1ccsc1 | 199.319 | 58.2604 | 2.60622 | 3 | 1 | 30 | 35.25 |
CC(C)NC(=S)NN1CC=CC1=N | CC(C)NC(=S)NN1CC=CC1=N | true | CC(C)CC(C)CC1CCCC1C | N=C1C=CCN1 | 198.295 | 57.5781 | 0.62297 | 2 | 3 | 27 | 51.15 |
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