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=C(CC1=NC(=O)NS1)C(=C)C#C | C#CC(=C)C(=C)Cc1nc(=O)[nH]s1 | false | CCC(C)C(C)CC1CCC(C)C1 | O=c1ncs[nH]1 | 192.243 | 53.5517 | 1.1195 | 3 | 1 | 21 | 45.75 |
OCC(=C)C1=NSC2=C1CC1CN21 | C=C(CO)c1nsc2c1CC1CN21 | false | CCC(C)C1CCC2C3CC3CC12 | c1nsc2c1CC1CN21 | 194.259 | 53.0718 | 0.8933 | 4 | 1 | 23 | 36.13 |
NNC(=S)N1CC2(CC2CO)C=N1 | NNC(=S)N1CC2(C=N1)CC2CO | false | CCC(C)C1CCC2(C1)CC2CC | C1=NNCC12CC2 | 200.267 | 52.7449 | -0.9654 | 4 | 3 | 25 | 73.88 |
CC12CCNC1=NC1=C2C=C(O)S1 | CC12CCNC1=Nc1sc(O)cc12 | false | CC1CC2CC3CCCC3(C)C2C1 | c1cc2c(s1)N=C1NCCC12 | 194.259 | 53.0505 | 1.7483 | 4 | 2 | 23 | 44.62 |
CC12CN1N=C1SNC=C1C2C=C | C=CC1C2=CNSC2=NN2CC12C | false | CCC1C2CCCC2CC2CC21C | C1=C2CC3CN3N=C2SN1 | 193.275 | 55.0427 | 1.3253 | 4 | 1 | 24 | 27.4 |
CC1CC2C1C1=NSC=C1C2C=C | C=CC1c2csnc2C2C(C)CC12 | false | CCC1C2CCCC2C2C(C)CC12 | c1snc2c1CC1CCC21 | 191.299 | 55.064 | 3.1659 | 2 | 0 | 26 | 12.89 |
COS(=O)(=O)C1C2CC(C)C(=O)C12 | COS(=O)(=O)C1C2CC(C)C(=O)C21 | false | CCC(C)(C)C1C2CC(C)C(C)C21 | O=C1CCC2CC12 | 204.247 | 45.4848 | 0.1861 | 4 | 0 | 25 | 60.44 |
CC1=CSC2=C1N=CN2C(=O)C#N | Cc1csc2c1ncn2C(=O)C#N | false | CCC(C)C1CCC2C(C)CCC12 | c1nc2ccsc2[nH]1 | 191.215 | 48.5865 | 1.57 | 5 | 0 | 18 | 58.68 |
CC1CC1(CC(N)C=C)S(N)(=O)=O | C=CC(N)CC1(S(N)(=O)=O)CC1C | false | CCC(C)CC1(C(C)(C)C)CC1C | C1CC1 | 204.295 | 52.4086 | -0.0431 | 3 | 2 | 29 | 86.18 |
CN1NCC2C(C=NO)C2S1(=O)=O | CN1NCC2C(C=NO)C2S1(=O)=O | true | CCCC1C2CCC(C)C(C)(C)C12 | O=S1(=O)NNCC2CC21 | 205.239 | 45.732 | -1.1592 | 5 | 2 | 24 | 82 |
CC(=O)C1CCCS(=O)(=O)NOC1 | CC(=O)C1CCCS(=O)(=O)NOC1 | true | CC(C)C1CCCC(C)(C)CCC1 | O=S1(=O)CCCCCON1 | 207.251 | 46.2795 | -0.1636 | 4 | 1 | 26 | 72.47 |
O=C1CC2CNC2CNCS1(=O)=O | O=C1CC2CNC2CNCS1(=O)=O | true | CC1CC2CCC2CCCC1(C)C | O=C1CC2CNC2CNCS1(=O)=O | 204.251 | 46.6942 | -1.5334 | 5 | 2 | 25 | 75.27 |
CCC1(O)CN(C(=S)NC)C1(C)C | CCC1(O)CN(C(=S)NC)C1(C)C | true | CCC(C)C1CC(C)(CC)C1(C)C | C1CNC1 | 202.323 | 57.6835 | 0.726 | 2 | 2 | 31 | 35.5 |
NN1C=C(C=C1O)C1=NSC=C1Cl | Nn1cc(-c2nscc2Cl)cc1O | false | CC1CC(C2CCCC2C)CC1C | c1cc(-c2ccsn2)c[nH]1 | 215.665 | 52.3652 | 1.6844 | 5 | 2 | 19 | 64.07 |
OS(=O)(=O)C12CC3CN1C3CCC2 | O=S(=O)(O)C12CCCC3C(CN31)C2 | false | CC(C)(C)C12CCCC3C(CC31)C2 | C1CC2CC3CN2C3C1 | 203.263 | 46.7316 | 0.4585 | 3 | 1 | 26 | 57.61 |
CC(=O)N1C2CC1S(=O)(=O)C=C2N | CC(=O)N1C2CC1S(=O)(=O)C=C2N | true | CC(C)C1C2CC1C(C)(C)CC2C | O=S1(=O)C=CC2CC1N2 | 202.235 | 45.9032 | -0.8382 | 4 | 1 | 23 | 80.47 |
CCN=C1SN(C=N1)C1=NC=CS1 | CCN=c1ncn(-c2nccs2)s1 | false | CCCC1CCC(C2CCCC2)C1 | N=c1ncn(-c2nccs2)s1 | 212.303 | 53.217 | 1.3109 | 6 | 0 | 21 | 43.07 |
NCC1CC(C=CNC(=S)N1)C#C | C#CC1C=CNC(=S)NC(CN)C1 | false | CCC1CCCC(C)CC(CC)C1 | S=C1NC=CCCCN1 | 195.291 | 57.7918 | -0.0554 | 2 | 3 | 26 | 50.08 |
NCC(O)C1=CSC(=C1)C1CC1O | NCC(O)c1csc(C2CC2O)c1 | false | CCC(C)C1CCC(C2CC2C)C1 | c1csc(C2CC2)c1 | 199.275 | 51.698 | 0.5884 | 4 | 3 | 26 | 66.48 |
ON=CC1C=CC2C=CS(=O)(=O)N12 | O=S1(=O)C=CC2C=CC(C=NO)N21 | false | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)C=CC2C=CCN21 | 200.219 | 46.8933 | -0.0875 | 4 | 1 | 21 | 69.97 |
CC(=O)NC(=C)CCONC(N)=S | C=C(CCONC(N)=S)NC(C)=O | false | CC(C)CCCCC(C)CC(C)C | 203.267 | 53.4468 | -0.2089 | 3 | 3 | 26 | 76.38 | |
CC(=NN)C#CCC1=NSC=C1N | CC(C#CCc1nscc1N)=NN | false | CCC(C)CCCC1CCCC1C | c1cnsc1 | 194.263 | 55.3028 | 0.6058 | 5 | 2 | 23 | 77.29 |
CC1(C)NC(=S)NN(C(N)=S)C1=C | C=C1N(C(N)=S)NC(=S)NC1(C)C | false | CC1CC(C(C)C)C(C)C(C)(C)C1 | C=C1CNC(=S)NN1 | 216.335 | 60.7128 | 0.217 | 2 | 3 | 25 | 53.32 |
CCC1=C(OC=C)SC=C1NC=N | C=COc1scc(NC=N)c1CC | false | CCCC1CCC(CCC)C1CC | c1ccsc1 | 196.275 | 56.9284 | 2.85177 | 3 | 2 | 25 | 45.11 |
CC=CC1=NC2=CSC(O)=C2NN1 | CC=CC1=Nc2csc(O)c2NN1 | false | CCCC1CCC2C(C)CCC2C1 | C1=Nc2cscc2NN1 | 195.247 | 54.6512 | 1.9899 | 5 | 3 | 22 | 56.65 |
CC1CCOC2CC12S(=O)(=O)NO | CC1CCOC2CC12S(=O)(=O)NO | true | CCC(C)(C)C12CC1CCCC2C | C1COC2CC2C1 | 207.251 | 44.711 | -0.1375 | 4 | 2 | 26 | 75.63 |
C1CC2C1NC1C2OC2=C1SC=C2 | c1cc2c(s1)C1NC3CCC3C1O2 | false | C1CC2CC3C4CCC4CC3C2C1 | c1cc2c(s1)C1NC3CCC3C1O2 | 193.271 | 51.1237 | 1.932 | 3 | 1 | 24 | 21.26 |
C=CC1=C(NC(=N)CC#N)SC=N1 | C=Cc1ncsc1NC(=N)CC#N | false | CCCC(C)CC1CCCC1CC | c1cscn1 | 192.247 | 53.7844 | 2.08895 | 4 | 2 | 21 | 72.56 |
CC1=C(COS(=O)(=O)C=O)NC=C1 | Cc1cc[nH]c1COS(=O)(=O)C=O | false | CCC(C)(C)CCC1CCCC1C | c1cc[nH]c1 | 203.219 | 45.989 | 0.35972 | 4 | 1 | 22 | 76.23 |
N=C1SNC2=C1CCNN(C2)C=O | N=c1s[nH]c2c1CCNN(C=O)C2 | false | CCC1CCCC2C(C)CCC2C1 | N=c1s[nH]c2c1CCNNC2 | 198.251 | 47.8381 | -0.42523 | 4 | 3 | 23 | 71.98 |
CC1=C(OC2CC2)SC=C1C(N)=N | Cc1c(C(=N)N)csc1OC1CC1 | false | CC(C)C1CCC(CC2CC2)C1C | c1csc(OC2CC2)c1 | 196.275 | 53.7221 | 1.88179 | 3 | 2 | 25 | 59.1 |
NC(=S)NCC1CN1CCON=C | C=NOCCN1CC1CNC(N)=S | false | CCCCCC1CC1CCC(C)C | C1CN1 | 202.283 | 55.6501 | -0.864 | 4 | 2 | 27 | 62.65 |
CS(=O)(=O)CC1CCNC2COC12 | CS(=O)(=O)CC1CCNC2COC12 | true | CC(C)(C)CC1CCCC2CCC21 | C1CNC2COC2C1 | 205.279 | 49.3485 | -0.5921 | 4 | 1 | 28 | 55.4 |
NC=CC(CC1=C(O)SC=C1)=NO | NC=CC(Cc1ccsc1O)=NO | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 198.247 | 52.2367 | 1.2988 | 5 | 3 | 23 | 78.84 |
OC1=C2SC(COC3CC3C#C2)=C1 | Oc1cc2sc1C#CC1CC1OC2 | false | CC1CC2CCC3CC3CCC1C2 | C1#CC2CC2OCc2ccc1s2 | 192.239 | 49.5458 | 1.7239 | 3 | 1 | 21 | 29.46 |
CC(CN1CCN=C1)C1=NN=CS1 | CC(CN1C=NCC1)c1nncs1 | false | CC(CC1CCCC1)C1CCCC1 | C1=NCCN1CCc1nncs1 | 196.279 | 53.256 | 0.9855 | 5 | 0 | 25 | 41.38 |
OC1C2NC2S(=O)(=O)C=CNC1=O | O=C1NC=CS(=O)(=O)C2NC2C1O | false | CC1CCCC(C)(C)C2CC2C1C | O=C1CC2NC2S(=O)(=O)C=CN1 | 204.207 | 42.921 | -2.339 | 5 | 3 | 21 | 105.41 |
CC12CC1CC(=O)CNC(=S)NO2 | CC12CC1CC(=O)CNC(=S)NO2 | true | CC1CCC(C)CC2CC2(C)CC1 | O=C1CNC(=S)NOC2CC2C1 | 200.263 | 50.9574 | 0.1335 | 3 | 2 | 25 | 50.36 |
CC(C)(CO)COC1=CNSC1=O | CC(C)(CO)COc1c[nH]sc1=O | false | CCC(C)(C)CCC1CCCC1C | O=c1cc[nH]s1 | 203.263 | 51.3015 | 0.8337 | 4 | 2 | 26 | 62.32 |
CC1C(C)C1(C)C1=C(O)C=C(C)S1 | Cc1cc(O)c(C2(C)C(C)C2C)s1 | false | CC1CC(C)C(C2(C)C(C)C2C)C1 | c1csc(C2CC2)c1 | 196.315 | 56.4008 | 3.30562 | 2 | 1 | 29 | 20.23 |
CN(O)S(=O)(=O)OC1(C)CC1CN | CN(O)S(=O)(=O)OC1(C)CC1CN | true | CCC1CC1(C)CC(C)(C)C(C)C | C1CC1 | 210.255 | 45.1207 | -0.6939 | 5 | 2 | 27 | 92.86 |
CNC(=N)C1=C(C)SN(C)C1=NC | CN=c1c(C(=N)NC)c(C)sn1C | false | CCC(C)C1C(C)CC(C)C1CC | N=c1ccs[nH]1 | 198.295 | 55.4024 | 0.47029 | 4 | 2 | 27 | 53.17 |
CC1CC1C(=O)ON1CCS1(=O)=O | CC1CC1C(=O)ON1CCS1(=O)=O | true | CC1CC1C(C)CC1CCC1(C)C | O=C(ON1CCS1(=O)=O)C1CC1 | 205.235 | 43.8558 | -0.254 | 4 | 0 | 24 | 63.68 |
OC1COC2COC12S(=O)(=O)C=C | C=CS(=O)(=O)C12OCC1OCC2O | false | CCC(C)(C)C12CCC1CCC2C | C1CC2OCC2O1 | 206.219 | 43.5466 | -0.9691 | 5 | 1 | 23 | 72.83 |
N1C(C1C1=CNN=N1)C1=CC=CS1 | c1csc(C2NC2c2c[nH]nn2)c1 | false | C1CCC(C2CC2C2CCCC2)C1 | c1csc(C2NC2c2c[nH]nn2)c1 | 192.247 | 49.3194 | 1.2518 | 4 | 2 | 21 | 63.51 |
CC1=CSC(C#CCC(N)=N)=C1N | Cc1csc(C#CCC(=N)N)c1N | false | CC(C)CCCC1CCC(C)C1C | c1ccsc1 | 193.275 | 56.8775 | 1.31629 | 3 | 3 | 24 | 75.89 |
CNC(C=O)C1=NC(=O)OC=C1Cl | CNC(C=O)c1nc(=O)occ1Cl | false | CCC(CC)C1CC(C)CCC1C | O=c1nccco1 | 202.597 | 45.6477 | 0.1476 | 5 | 1 | 20 | 72.2 |
O=C1SN2C(CC2=N1)C1=COCO1 | O=c1nc2n(s1)C(C1=COCO1)C2 | false | CC1CC2CC(C3CCCC3)C2C1 | O=c1nc2n(s1)C(C1=COCO1)C2 | 198.203 | 44.235 | 0.2477 | 6 | 0 | 19 | 53.35 |
CCC=COC1=C(SC=N1)C(C)C | CCC=COc1ncsc1C(C)C | false | CCCCCC1CCCC1C(C)C | c1cscn1 | 197.303 | 56.262 | 3.569 | 3 | 0 | 28 | 22.12 |
CN(C=C)C=NC(=N)CS(N)(=O)=O | C=CN(C)C=NC(=N)CS(N)(=O)=O | false | CCC(C)CCC(C)CC(C)(C)C | 204.255 | 52.1529 | -0.64423 | 3 | 2 | 25 | 99.61 | |
CCON1C2COC2CN(N)C1=S | CCON1C(=S)N(N)CC2OCC21 | false | CCCC1C(C)C(C)CC2CCC21 | S=C1NCC2OCC2N1 | 203.267 | 50.4844 | -0.5185 | 4 | 1 | 26 | 50.96 |
CN1C2CCC(C)(O)CC1S2(=O)=O | CN1C2CCC(C)(O)CC1S2(=O)=O | true | CC1C2CCC(C)(C)CC1C2(C)C | O=S1(=O)C2CCCCC1N2 | 205.279 | 48.7336 | -0.0663 | 4 | 1 | 28 | 57.61 |
NS(=O)(=O)C12CC1C(=C)C1CC1N2 | C=C1C2CC2NC2(S(N)(=O)=O)CC12 | false | CC1C2CC2CC2(C(C)(C)C)CC12 | C=C1C2CC2NC2CC12 | 200.263 | 48.1159 | -0.461 | 3 | 2 | 25 | 72.19 |
COC1=C(N=CS1)C(N)CNC=O | COc1scnc1C(N)CNC=O | false | CCCCC(C)C1CCCC1CC | c1cscn1 | 201.251 | 49.6611 | -0.1025 | 5 | 2 | 24 | 77.24 |
CC1=CC(NC(N)=S)S(=O)(=O)C1=C | C=C1C(C)=CC(NC(N)=S)S1(=O)=O | false | CC(C)CC1CC(C)C(C)C1(C)C | C=C1C=CCS1(=O)=O | 218.303 | 55.5259 | 0.0341 | 3 | 2 | 23 | 72.19 |
CCC(=O)N=C1NC(=CS1)C#CC | CC#Cc1csc(=NC(=O)CC)[nH]1 | false | CCCC1CCC(CC(C)CC)C1 | N=c1[nH]ccs1 | 194.259 | 52.0827 | 1.2849 | 2 | 1 | 23 | 45.22 |
CN(CC(=C)CC#N)C1=NN=NS1 | C=C(CC#N)CN(C)c1nnns1 | false | CCCC(C)CC(C)C1CCCC1 | c1nnns1 | 195.251 | 50.344 | 0.83918 | 6 | 0 | 22 | 65.7 |
NC(CN(O)C=O)C1=CSC=C1N | Nc1cscc1C(N)CN(O)C=O | false | CCC(C)CC(C)C1CCCC1C | c1ccsc1 | 201.251 | 50.2163 | 0.1777 | 5 | 3 | 24 | 92.58 |
CC(C)C1=CSC(=N1)C(C=C)=NO | C=CC(=NO)c1nc(C(C)C)cs1 | false | CCC(CC)C1CCC(C(C)C)C1 | c1cscn1 | 196.275 | 54.7235 | 2.6308 | 4 | 1 | 25 | 45.48 |
CON1C=NCC1C1=CSC=C1O | CON1C=NCC1c1cscc1O | false | CCC1CCCC1C1CCCC1C | C1=NCC(c2ccsc2)N1 | 198.247 | 50.9318 | 1.4001 | 5 | 1 | 23 | 45.06 |
CC1=CN=CNN=CCS(=O)(=O)C1 | CC1=CN=CNN=CCS(=O)(=O)C1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)CC=CN=CNN=CC1 | 201.251 | 52.5305 | -0.0777 | 5 | 1 | 24 | 70.89 |
C1CC2=NC(NC3=CC=C1S3)=CO2 | c1oc2nc1Nc1ccc(s1)CC2 | false | C1CC2CCC(C2)CC2CCC1C2 | c1oc2nc1Nc1ccc(s1)CC2 | 192.243 | 51.5127 | 2.5783 | 4 | 1 | 21 | 38.06 |
OC(CC#C)C1=CC(=CS1)C1CN1 | C#CCC(O)c1cc(C2CN2)cs1 | false | CCCC(C)C1CCC(C2CC2)C1 | c1cc(C2CN2)cs1 | 193.271 | 53.4725 | 1.4491 | 3 | 2 | 24 | 42.17 |
N=C1CC(OC2=NN=CS2)C=CN1 | N=C1CC(Oc2nncs2)C=CN1 | false | CC1CCCC(CC2CCCC2)C1 | N=C1CC(Oc2nncs2)C=CN1 | 196.235 | 48.9444 | 0.76977 | 5 | 2 | 21 | 70.89 |
CN1CCC2CC=CC2=CNC1=S | CN1CCC2CC=CC2=CNC1=S | true | CC1CCC2CCCC2CCC1C | S=C1NC=C2C=CCC2CCN1 | 194.303 | 58.3107 | 1.6564 | 1 | 1 | 27 | 15.27 |
CC1=CC(=CS1)C1(CCCN1)C=C | C=CC1(c2csc(C)c2)CCCN1 | false | CCC1(C2CCC(C)C2)CCCC1 | c1cc(C2CCCN2)cs1 | 193.315 | 58.1677 | 2.82122 | 2 | 1 | 28 | 12.03 |
NC1C2CNC1C1NC(=S)NC=C21 | NC1C2CNC1C1NC(=S)NC=C21 | true | CC1CCC2C3CCC(C3C)C2C1 | S=C1NC=C2C3CNC(C3)C2N1 | 196.279 | 53.9965 | -1.3545 | 3 | 4 | 25 | 62.11 |
CC1C(C)(C)CCC(C)=CS1(=O)=O | CC1=CS(=O)(=O)C(C)C(C)(C)CC1 | false | CC1CCC(C)(C)C(C)C(C)(C)C1 | O=S1(=O)C=CCCCC1 | 202.319 | 55.1538 | 2.5135 | 2 | 0 | 31 | 34.14 |
CC1C=CC2=C1C(=NN)N(S2)C=N | CC1C=Cc2sn(C=N)c(=NN)c21 | false | CCC1CC2CCC(C)C2C1CC | N=c1[nH]sc2c1CC=C2 | 194.263 | 53.6901 | 0.90947 | 5 | 2 | 23 | 67.16 |
CCCN=C1CC(=C)N(N1)C(N)=S | C=C1CC(=NCCC)NN1C(N)=S | false | CCCCC1CC(C)C(C(C)C)C1 | C=C1CC(=N)NN1 | 198.295 | 58.1101 | 0.7625 | 2 | 2 | 27 | 53.65 |
NC1=CN(CC2=CC(N)=CS2)C=C1 | Nc1csc(Cn2ccc(N)c2)c1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1csc(Cn2cccc2)c1 | 193.275 | 56.6778 | 1.7623 | 4 | 2 | 24 | 56.97 |
CCC1CC2CCN2C(=S)N1C=N | CCC1CC2CCN2C(=S)N1C=N | true | CCC1CC2CCC2C(C)C1CC | S=C1NCCC2CCN12 | 197.307 | 57.0277 | 1.43697 | 2 | 1 | 28 | 30.33 |
NC(=O)OC(C#C)C1=CSC(=O)N1 | C#CC(OC(N)=O)c1csc(=O)[nH]1 | false | CCC(CC(C)C)C1CCC(C)C1 | O=c1[nH]ccs1 | 198.203 | 47.1821 | 0.206 | 4 | 2 | 19 | 85.18 |
CC(=O)C1=NC(SN1)=NCC1CN1 | CC(=O)c1nc(=NCC2CN2)s[nH]1 | false | CC(C)C1CCC(CCC2CC2)C1 | c1nc(=NCC2CN2)s[nH]1 | 198.251 | 48.6899 | -0.4537 | 5 | 2 | 23 | 80.05 |
CC1CC2=C(OC1C(N)=O)N=CS2 | CC1Cc2scnc2OC1C(N)=O | false | CC(C)C1CC2CCCC2CC1C | c1nc2c(s1)CCCO2 | 198.247 | 48.5924 | 0.568 | 4 | 1 | 23 | 65.21 |
CN=C1NC(=C)N2C=CSC2=NO1 | C=C1NC(=NC)ON=C2SC=CN12 | false | CCC1CCC2CCCC2C(C)C1 | C=C1NC(=N)ON=C2SC=CN12 | 196.235 | 52.7247 | 0.8542 | 5 | 1 | 21 | 49.22 |
NC1=CC(=O)NC(CO1)S(N)(=O)=O | NC1=CC(=O)NC(S(N)(=O)=O)CO1 | false | CC1CCC(C(C)(C)C)CC(C)C1 | O=C1C=COCCN1 | 207.211 | 43.2603 | -2.4525 | 5 | 3 | 22 | 124.51 |
NC1=C(C=C(O)S1)C(CO)OC=C | C=COC(CO)c1cc(O)sc1N | false | CCCC(CC)C1CC(C)CC1C | c1ccsc1 | 201.247 | 51.505 | 1.2294 | 5 | 3 | 24 | 75.71 |
CNC1=NN=C(S1)C(C=CC)C#N | CC=CC(C#N)c1nnc(NC)s1 | false | CCCC(CC)C1CCC(CC)C1 | c1nncs1 | 194.263 | 52.6237 | 1.76308 | 5 | 1 | 23 | 61.6 |
CONC(=S)N1C(C)C1C1NC1C | CONC(=S)N1C(C)C1C1NC1C | true | CCCC(C)C1C(C)C1C1CC1C | C1NC1C1CN1 | 201.295 | 54.2174 | -0.1447 | 3 | 2 | 28 | 46.21 |
CC(C#C)C1=CC(O)=C(CCO)S1 | C#CC(C)c1cc(O)c(CCO)s1 | false | CCCC1CC(C(C)CC)CC1C | c1ccsc1 | 196.271 | 54.0216 | 1.7252 | 3 | 2 | 25 | 40.46 |
CC1N(CC1(C)N)S(=O)(=O)NC=O | CC1N(S(=O)(=O)NC=O)CC1(C)N | false | CCCC(C)(C)C1CC(C)(C)C1C | C1CNC1 | 207.255 | 46.8799 | -1.6013 | 4 | 2 | 26 | 92.5 |
CC1=C(N=CS1)C(C)(CO)NC=N | Cc1scnc1C(C)(CO)NC=N | false | CCCC(C)(CC)C1CCCC1C | c1cscn1 | 199.279 | 53.2082 | 0.85569 | 4 | 3 | 26 | 69 |
CC1=CC2CC1NC1=C(N2)SC=C1 | CC1=CC2CC1Nc1ccsc1N2 | false | CC1CC2CC1CC1CCCC1C2 | C1=CC2CC1Nc1ccsc1N2 | 192.287 | 57.5144 | 2.6727 | 3 | 2 | 25 | 24.06 |
CCC(NC)=C1CC=CCS1(=O)=O | CCC(NC)=C1CC=CCS1(=O)=O | true | CCC(CC)C1CCCCC1(C)C | C=C1CC=CCS1(=O)=O | 201.291 | 53.9205 | 1.2021 | 3 | 1 | 28 | 46.17 |
NC1=CSC(=O)N1OCC(O)C=C | C=CC(O)COn1c(N)csc1=O | false | CCC(C)CCC1C(C)CCC1C | O=c1[nH]ccs1 | 202.235 | 50.6422 | -0.5325 | 6 | 2 | 23 | 77.48 |
CC1C=NN(C1=O)C1=NC(C)=CS1 | Cc1csc(N2N=CC(C)C2=O)n1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=C1CC=NN1c1nccs1 | 195.247 | 51.993 | 1.42002 | 4 | 0 | 22 | 45.56 |
CCC(O)C1=CSC=C1C(O)C=C | C=CC(O)c1cscc1C(O)CC | false | CCC(C)C1CCCC1C(C)CC | c1ccsc1 | 198.287 | 54.7266 | 2.4109 | 3 | 2 | 27 | 40.46 |
CC(C1=CSN=N1)=C1CCC2OC12 | CC(=C1CCC2OC12)c1csnn1 | false | CC(C1CCCC1)C1CCC2CC21 | C(=C1CCC2OC12)c1csnn1 | 194.259 | 50.398 | 1.8728 | 4 | 0 | 23 | 38.31 |
CC1C(C)=C(C)C2=C1C(C)=C(O)S2 | CC1=C(C)C(C)c2c1sc(O)c2C | false | CC1CC2C(C)C(C)C(C)C2C1C | C1=Cc2sccc2C1 | 194.299 | 57.4038 | 3.67262 | 2 | 1 | 27 | 20.23 |
C=C1C2CC2C(=CCC#C)S1(=O)=O | C#CCC=C1C2CC2C(=C)S1(=O)=O | false | CCCCC1C2CC2C(C)C1(C)C | C=C1C2CC2C(=C)S1(=O)=O | 194.255 | 51.1898 | 1.4718 | 2 | 0 | 23 | 34.14 |
N=C1CNC(CCC#C)S(=O)(=O)N1 | C#CCCC1NCC(=N)NS1(=O)=O | false | CCCCC1CCC(C)CC1(C)C | N=C1CNCS(=O)(=O)N1 | 201.251 | 49.6399 | -0.77423 | 4 | 3 | 24 | 82.05 |
CC1NCCN2C1CC(=N)NC2=S | CC1NCCN2C(=S)NC(=N)CC12 | false | CC1CC(C)C2CCCC(C)C2C1 | N=C1CC2CNCCN2C(=S)N1 | 198.295 | 56.0361 | -0.09583 | 3 | 3 | 27 | 51.15 |
NC(C#C)(C#C)C1=C(Cl)C(O)=CN1 | C#CC(N)(C#C)c1[nH]cc(O)c1Cl | false | CCC(C)(CC)C1CCC(C)C1C | c1cc[nH]c1 | 194.621 | 50.9989 | 0.7941 | 2 | 3 | 20 | 62.04 |
COC1=C(O)C(Cl)=CN1CC#CC | CC#CCn1cc(Cl)c(O)c1OC | false | CCCCC1CC(C)C(C)C1CC | c1cc[nH]c1 | 199.637 | 51.1088 | 1.879 | 3 | 1 | 23 | 34.39 |
CC1OCCCN2SC(C=C12)=NN | CC1OCCCn2sc(=NN)cc21 | false | CCC1CC2CCCCC(C)C2C1 | N=c1cc2n(s1)CCCOC2 | 199.279 | 51.0434 | 0.8053 | 5 | 1 | 26 | 52.54 |
CN(C(=O)C=C(C)N)C1=CSC=N1 | CC(N)=CC(=O)N(C)c1cscn1 | false | CC(C)CC(C)C(C)C1CCCC1 | c1cscn1 | 197.263 | 53.4684 | 0.9684 | 4 | 1 | 24 | 59.22 |
CC1(C=CC=NN=CS1(=O)=O)C#N | CC1(C#N)C=CC=NN=CS1(=O)=O | false | CCC1(C)CCCCCCC1(C)C | O=S1(=O)C=NN=CC=CC1 | 197.219 | 49.0618 | 0.26738 | 5 | 0 | 20 | 82.65 |
NC1CC2C=CC3=C(N=NS3)N2C1 | NC1CC2C=Cc3snnc3N2C1 | false | CC1CC2CCC3CCCC3C2C1 | C1=CC2CCCN2c2nnsc21 | 194.263 | 52.6694 | 0.4709 | 5 | 1 | 23 | 55.04 |
CCC=NN=C(N)C(=O)S(C)(=O)=O | CCC=NN=C(N)C(=O)S(C)(=O)=O | true | CCCCCC(C)C(C)C(C)(C)C | 205.239 | 50.2562 | -0.6894 | 5 | 1 | 24 | 101.95 |
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